FMO DATABASE

FMODB ID: 52JMZ

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	OptH
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	-3655143.327074
FMO2-HF: Nuclear repulsion	3549250.675022
FMO2-HF: Total energy	-105892.652052
FMO2-MP2: Total energy	-106204.785796

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.
-2.929	-1.608	12.859	-4.71	-9.467	-0.015

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 : 0.059 / 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	31	THR	0	-0.033	-0.011	2.694	-0.781	2.159	0.069	-1.311	-1.699	0.004
4	A	32	LEU	0	-0.057	-0.021	2.503	0.100	1.114	0.553	-0.500	-1.066	0.001
5	A	33	LEU	0	-0.015	0.009	4.918	-0.549	-0.574	-0.001	-0.005	0.032	0.000
6	A	34	PHE	0	-0.045	-0.018	4.679	0.129	0.238	-0.001	-0.006	-0.102	0.000
7	A	35	VAL	0	0.013	-0.001	9.774	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	36	SER	0	0.043	0.043	13.301	0.060	0.060	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.016	-0.008	15.813	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.043	-0.004	18.998	0.000	0.000	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.833	-0.908	20.808	0.059	0.059	0.000	0.000	0.000	0.000
12	A	40	GLY	0	-0.007	-0.004	19.745	0.010	0.010	0.000	0.000	0.000	0.000
13	A	41	SER	0	-0.127	-0.055	16.827	0.017	0.017	0.000	0.000	0.000	0.000
14	A	42	LEU	0	0.010	0.017	10.396	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	43	HIS	0	0.012	0.005	11.837	0.124	0.124	0.000	0.000	0.000	0.000
16	A	44	ALA	0	0.046	0.051	6.661	-0.114	-0.114	0.000	0.000	0.000	0.000
17	A	45	VAL	0	-0.002	0.003	8.271	0.203	0.203	0.000	0.000	0.000	0.000
18	A	46	SER	0	-0.069	-0.015	8.117	-0.129	-0.129	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.891	0.943	6.373	1.065	1.065	0.000	0.000	0.000	0.000
20	A	48	ARG	1	0.910	0.952	10.122	0.020	0.020	0.000	0.000	0.000	0.000
21	A	49	THR	0	0.025	0.011	12.305	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	50	GLY	0	0.118	0.033	12.429	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	51	SER	0	-0.022	-0.052	13.203	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	52	ILE	0	0.010	0.007	11.294	0.078	0.078	0.000	0.000	0.000	0.000
25	A	53	LYS	1	0.825	0.931	7.352	-1.511	-1.511	0.000	0.000	0.000	0.000
26	A	54	TRP	0	0.074	0.009	5.469	-0.208	-0.208	0.000	0.000	0.000	0.000
27	A	55	THR	0	0.002	-0.018	10.679	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	56	LEU	0	-0.022	0.001	11.299	0.026	0.026	0.000	0.000	0.000	0.000
29	A	57	LYS	1	0.833	0.937	14.121	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	58	GLU	-1	-0.852	-0.932	16.650	0.072	0.072	0.000	0.000	0.000	0.000
31	A	59	ASP	-1	-0.895	-0.938	19.303	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	60	PRO	0	-0.016	-0.002	20.936	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	61	VAL	0	0.004	0.006	20.172	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	62	LEU	0	0.013	0.019	22.699	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	63	GLN	0	0.010	-0.002	26.496	0.004	0.004	0.000	0.000	0.000	0.000
36	A	64	VAL	0	-0.036	-0.014	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	65	PRO	0	0.023	0.052	32.484	0.004	0.004	0.000	0.000	0.000	0.000
38	A	66	THR	0	-0.043	-0.052	35.089	0.002	0.002	0.000	0.000	0.000	0.000
39	A	67	HIS	0	-0.025	-0.010	36.801	0.000	0.000	0.000	0.000	0.000	0.000
40	A	68	VAL	0	0.021	0.024	41.081	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-1.001	-0.997	43.389	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	70	GLU	-1	-0.925	-0.966	39.648	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	71	PRO	0	-0.044	-0.008	39.129	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.020	-0.009	38.561	0.000	0.000	0.000	0.000	0.000	0.000
45	A	73	PHE	0	-0.035	-0.032	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.062	-0.036	33.906	0.002	0.002	0.000	0.000	0.000	0.000
47	A	75	PRO	0	0.026	-0.005	29.328	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.736	-0.879	26.354	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	77	PRO	0	-0.051	-0.064	24.189	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	78	ASN	0	-0.065	-0.050	21.981	0.000	0.000	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.785	-0.835	22.437	-0.148	-0.148	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.013	0.011	23.719	0.002	0.002	0.000	0.000	0.000	0.000
53	A	81	SER	0	-0.121	-0.119	26.624	0.008	0.008	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.017	-0.011	29.203	0.008	0.008	0.000	0.000	0.000	0.000
55	A	83	TYR	0	0.004	-0.005	31.088	0.000	0.000	0.000	0.000	0.000	0.000
56	A	84	THR	0	-0.029	0.005	35.562	0.002	0.002	0.000	0.000	0.000	0.000
57	A	85	LEU	0	0.063	0.021	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	86	GLY	0	-0.003	-0.002	41.758	0.001	0.001	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.009	-0.017	41.548	0.001	0.001	0.000	0.000	0.000	0.000
60	A	88	LYS	1	0.832	0.915	40.893	0.051	0.051	0.000	0.000	0.000	0.000
61	A	89	ASN	0	0.012	-0.025	42.606	0.000	0.000	0.000	0.000	0.000	0.000
62	A	90	ASN	0	-0.045	-0.008	46.486	0.000	0.000	0.000	0.000	0.000	0.000
63	A	91	GLH	0	0.030	0.018	44.803	0.001	0.001	0.000	0.000	0.000	0.000
64	A	92	GLY	0	0.021	0.033	44.551	0.001	0.001	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.035	0.025	36.978	0.000	0.000	0.000	0.000	0.000	0.000
66	A	94	THR	0	0.008	0.006	39.444	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.991	0.998	30.292	0.101	0.101	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.051	-0.015	35.405	0.001	0.001	0.000	0.000	0.000	0.000
69	A	97	PRO	0	-0.029	-0.034	35.109	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	98	PHE	0	0.023	0.028	32.627	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	99	THR	0	0.024	0.016	27.331	0.008	0.008	0.000	0.000	0.000	0.000
72	A	100	ILE	0	0.015	0.015	27.572	0.006	0.006	0.000	0.000	0.000	0.000
73	A	101	PRO	0	0.030	0.001	24.469	0.006	0.006	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.870	-0.930	27.355	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.018	-0.001	29.972	0.006	0.006	0.000	0.000	0.000	0.000
76	A	104	VAL	0	-0.022	0.010	28.874	0.008	0.008	0.000	0.000	0.000	0.000
77	A	105	GLN	0	-0.111	-0.049	25.353	0.001	0.001	0.000	0.000	0.000	0.000
78	A	106	ALA	0	-0.039	-0.037	30.464	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.034	-0.005	34.150	0.008	0.008	0.000	0.000	0.000	0.000
80	A	108	PRO	0	-0.018	-0.027	35.412	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	CYS	0	-0.010	0.031	38.500	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.957	0.966	40.577	0.044	0.044	0.000	0.000	0.000	0.000
83	A	111	SER	0	-0.005	-0.009	42.961	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	SER	0	-0.018	-0.024	45.101	0.002	0.002	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.748	-0.831	41.095	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	114	GLY	0	0.029	0.023	42.223	0.003	0.003	0.000	0.000	0.000	0.000
87	A	115	ILE	0	-0.112	-0.068	43.151	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	LEU	0	-0.025	-0.029	42.446	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	117	TYR	0	-0.003	0.017	36.760	0.003	0.003	0.000	0.000	0.000	0.000
90	A	118	MET	0	-0.010	-0.010	36.484	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	119	GLY	0	0.057	0.023	32.677	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.931	0.943	28.200	0.059	0.059	0.000	0.000	0.000	0.000
93	A	121	LYS	1	0.849	0.901	22.159	0.159	0.159	0.000	0.000	0.000	0.000
94	A	122	GLN	0	-0.077	-0.005	23.013	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	123	ASP	-1	-0.758	-0.872	19.547	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	124	ILE	0	-0.005	0.004	17.551	0.015	0.015	0.000	0.000	0.000	0.000
97	A	125	TRP	0	-0.004	-0.015	11.679	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	126	TYR	0	-0.022	-0.018	12.497	0.037	0.037	0.000	0.000	0.000	0.000
99	A	127	VAL	0	-0.009	-0.008	11.164	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	128	ILE	0	0.003	-0.001	8.295	0.053	0.053	0.000	0.000	0.000	0.000
101	A	129	ASP	-1	-0.877	-0.928	7.420	0.577	0.577	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.051	-0.006	1.991	2.727	-1.662	8.590	-1.535	-2.665	-0.007
103	A	153	LEU	0	-0.031	-0.033	6.359	0.208	0.208	0.000	0.000	0.000	0.000
104	A	154	LEU	0	-0.066	-0.027	2.925	-0.802	-0.380	0.076	-0.113	-0.385	0.000
105	A	155	TYR	0	0.026	0.005	6.418	0.238	0.238	0.000	0.000	0.000	0.000
106	A	156	LEU	0	-0.013	-0.006	8.680	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	157	GLY	0	0.072	0.040	10.245	0.097	0.097	0.000	0.000	0.000	0.000
108	A	158	ARG	1	0.825	0.926	13.871	0.050	0.050	0.000	0.000	0.000	0.000
109	A	159	THR	0	-0.017	-0.008	16.603	0.011	0.011	0.000	0.000	0.000	0.000
110	A	160	GLU	-1	-0.870	-0.919	20.288	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	161	TYR	0	-0.026	-0.014	21.728	0.006	0.006	0.000	0.000	0.000	0.000
112	A	162	THR	0	-0.031	-0.017	26.063	0.010	0.010	0.000	0.000	0.000	0.000
113	A	163	ILE	0	-0.005	0.017	29.557	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	164	THR	0	-0.051	-0.038	32.594	0.007	0.007	0.000	0.000	0.000	0.000
115	A	165	MET	0	-0.017	0.028	36.298	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	166	TYR	0	0.058	0.002	39.466	0.003	0.003	0.000	0.000	0.000	0.000
117	A	167	ASP	-1	-0.757	-0.861	42.853	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	168	THR	0	0.010	-0.005	46.520	0.001	0.001	0.000	0.000	0.000	0.000
119	A	169	LYS	1	0.812	0.906	48.875	0.032	0.032	0.000	0.000	0.000	0.000
120	A	170	THR	0	0.013	0.009	48.203	0.001	0.001	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.853	0.909	48.555	0.023	0.023	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.818	-0.880	44.161	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	173	LEU	0	-0.039	-0.039	38.742	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.764	0.871	41.664	0.038	0.038	0.000	0.000	0.000	0.000
125	A	175	TRP	0	0.063	0.016	32.716	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	176	ASN	0	0.022	-0.010	33.877	0.000	0.000	0.000	0.000	0.000	0.000
127	A	177	ALA	0	0.039	0.015	30.660	0.001	0.001	0.000	0.000	0.000	0.000
128	A	178	THR	0	0.021	0.000	26.682	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	179	TYR	0	-0.079	-0.021	21.848	0.010	0.010	0.000	0.000	0.000	0.000
130	A	180	PHE	0	0.063	0.028	20.331	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	181	ASP	-1	-0.859	-0.942	18.356	-0.217	-0.217	0.000	0.000	0.000	0.000
132	A	182	TYR	0	-0.009	-0.007	13.029	0.006	0.006	0.000	0.000	0.000	0.000
133	A	183	ALA	0	-0.003	0.000	14.647	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	184	ALA	0	-0.023	-0.028	12.909	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	185	SER	0	-0.044	-0.020	12.795	0.056	0.056	0.000	0.000	0.000	0.000
136	A	186	LEU	0	0.043	-0.005	15.155	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	187	PRO	0	-0.083	-0.022	16.842	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	188	GLU	-1	-0.915	-0.957	17.412	-0.314	-0.314	0.000	0.000	0.000	0.000
139	A	189	ASP	-1	-0.896	-0.945	17.961	-0.288	-0.288	0.000	0.000	0.000	0.000
140	A	190	ASP	-1	-0.796	-0.883	14.739	-0.526	-0.526	0.000	0.000	0.000	0.000
141	A	191	DVA	0	-0.026	-0.021	17.555	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	192	ASP	-1	-0.938	-0.978	12.874	-0.608	-0.608	0.000	0.000	0.000	0.000
143	A	193	TYR	0	-0.044	-0.025	12.104	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	194	LYS	1	0.836	0.899	15.631	0.284	0.284	0.000	0.000	0.000	0.000
145	A	195	MET	0	-0.033	0.001	12.240	0.047	0.047	0.000	0.000	0.000	0.000
146	A	196	SER	0	0.055	0.021	17.294	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	197	HIS	0	0.003	0.016	13.775	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	198	PHE	0	-0.024	0.002	19.169	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	199	VAL	0	0.047	0.020	20.028	0.014	0.014	0.000	0.000	0.000	0.000
150	A	200	SER	0	0.010	0.022	22.763	0.001	0.001	0.000	0.000	0.000	0.000
151	A	201	ASN	0	0.012	0.016	25.150	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	202	GLY	0	-0.018	-0.008	27.213	0.006	0.006	0.000	0.000	0.000	0.000
153	A	203	ASP	-1	-0.860	-0.964	26.035	0.032	0.032	0.000	0.000	0.000	0.000
154	A	204	GLY	0	0.008	0.032	22.096	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	205	LEU	0	-0.015	0.019	21.314	0.014	0.014	0.000	0.000	0.000	0.000
156	A	206	VAL	0	-0.024	-0.019	17.216	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	207	VAL	0	-0.017	-0.026	20.523	0.020	0.020	0.000	0.000	0.000	0.000
158	A	208	THR	0	-0.002	-0.008	15.573	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	209	VAL	0	-0.035	-0.005	18.747	0.023	0.023	0.000	0.000	0.000	0.000
160	A	210	ASP	-1	-0.820	-0.935	19.333	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	211	SER	0	-0.009	-0.006	19.727	0.017	0.017	0.000	0.000	0.000	0.000
162	A	212	GLU	-1	-0.912	-0.928	21.004	-0.176	-0.176	0.000	0.000	0.000	0.000
163	A	213	SER	0	-0.065	-0.064	23.278	0.013	0.013	0.000	0.000	0.000	0.000
164	A	214	GLY	0	0.045	0.030	24.500	0.002	0.002	0.000	0.000	0.000	0.000
165	A	215	ASP	-1	-0.894	-0.929	23.622	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	216	VAL	0	-0.021	-0.038	22.347	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	217	LEU	0	-0.061	-0.027	16.117	0.010	0.010	0.000	0.000	0.000	0.000
168	A	218	TRP	0	-0.036	-0.015	13.421	0.043	0.043	0.000	0.000	0.000	0.000
169	A	219	ILE	0	0.004	0.018	19.235	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	220	GLN	0	-0.041	-0.025	16.335	0.019	0.019	0.000	0.000	0.000	0.000
171	A	221	ASN	0	0.027	0.014	19.703	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	222	TYR	0	-0.050	-0.038	14.527	0.005	0.005	0.000	0.000	0.000	0.000
173	A	223	ALA	0	-0.006	-0.006	19.784	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	224	SER	0	0.047	0.028	21.058	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	225	PRO	0	-0.023	-0.016	21.106	0.001	0.001	0.000	0.000	0.000	0.000
176	A	226	VAL	0	0.016	0.000	17.367	0.000	0.000	0.000	0.000	0.000	0.000
177	A	227	VAL	0	-0.037	-0.015	18.741	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	228	ALA	0	0.004	-0.004	17.013	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	229	PHE	0	0.034	0.021	13.688	0.026	0.026	0.000	0.000	0.000	0.000
180	A	230	TYR	0	0.004	0.000	10.289	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	231	VAL	0	0.045	0.014	8.243	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	232	TRP	0	0.022	0.019	2.359	-2.501	-1.251	3.574	-1.236	-3.588	-0.013
183	A	233	GLN	0	0.015	0.015	5.148	-0.651	-0.651	-0.001	-0.004	0.006	0.000
184	A	234	ARG	1	0.852	0.914	7.321	0.984	0.984	0.000	0.000	0.000	0.000
185	A	235	GLU	-1	-0.927	-0.956	5.460	-1.115	-1.115	0.000	0.000	0.000	0.000
186	A	236	GLY	0	0.062	0.012	5.996	0.381	0.381	0.000	0.000	0.000	0.000
187	A	237	LEU	0	-0.061	-0.028	7.173	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	238	ARG	1	0.829	0.924	9.196	0.715	0.715	0.000	0.000	0.000	0.000
189	A	239	LYS	1	0.967	0.990	11.789	0.239	0.239	0.000	0.000	0.000	0.000
190	A	240	VAL	0	-0.006	-0.006	12.754	0.001	0.001	0.000	0.000	0.000	0.000
191	A	241	MET	0	-0.053	-0.011	15.481	0.043	0.043	0.000	0.000	0.000	0.000
192	A	242	HIS	0	0.017	0.007	18.657	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	243	ILE	0	-0.020	-0.023	20.499	0.008	0.008	0.000	0.000	0.000	0.000
194	A	244	ASN	0	0.008	0.019	23.785	0.004	0.004	0.000	0.000	0.000	0.000
195	A	245	VAL	0	-0.049	-0.021	25.997	0.002	0.002	0.000	0.000	0.000	0.000
196	A	246	ALA	0	0.105	0.050	27.821	0.003	0.003	0.000	0.000	0.000	0.000
197	A	247	VAL	0	0.030	0.022	28.065	0.002	0.002	0.000	0.000	0.000	0.000
198	A	248	GLU	-1	-0.883	-0.930	29.783	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	249	THR	0	0.021	-0.016	31.460	0.003	0.003	0.000	0.000	0.000	0.000
200	A	250	LEU	0	0.018	0.016	24.277	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	251	ARG	1	0.925	0.996	28.559	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	252	TYR	0	-0.014	-0.023	30.214	0.004	0.004	0.000	0.000	0.000	0.000
203	A	253	LEU	0	0.017	0.002	29.112	0.001	0.001	0.000	0.000	0.000	0.000
204	A	254	THR	0	-0.036	-0.052	26.275	0.001	0.001	0.000	0.000	0.000	0.000
205	A	255	PHE	0	-0.043	-0.017	28.732	0.005	0.005	0.000	0.000	0.000	0.000
206	A	256	MET	0	0.015	0.011	32.131	0.003	0.003	0.000	0.000	0.000	0.000
207	A	257	SER	0	-0.065	-0.031	28.142	0.004	0.004	0.000	0.000	0.000	0.000
208	A	258	GLY	0	0.070	0.023	30.465	0.002	0.002	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.823	-0.864	31.164	0.024	0.024	0.000	0.000	0.000	0.000
210	A	260	VAL	0	-0.011	-0.019	33.134	0.001	0.001	0.000	0.000	0.000	0.000
211	A	261	GLY	0	0.020	-0.005	31.332	0.000	0.000	0.000	0.000	0.000	0.000
212	A	262	ARG	1	0.765	0.857	31.990	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	263	ILE	0	-0.031	-0.026	34.566	0.001	0.001	0.000	0.000	0.000	0.000
214	A	264	THR	0	-0.022	0.007	32.805	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	265	LYS	1	0.778	0.884	32.857	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	266	TRP	0	-0.011	-0.022	31.029	0.000	0.000	0.000	0.000	0.000	0.000
217	A	267	LYS	1	0.963	0.992	27.125	0.023	0.023	0.000	0.000	0.000	0.000
218	A	268	TYR	0	0.007	0.023	25.675	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	269	PRO	0	-0.004	0.006	26.821	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	270	PHE	0	0.084	0.030	25.963	0.009	0.009	0.000	0.000	0.000	0.000
221	A	271	PRO	0	-0.021	0.019	27.894	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	272	LYS	1	0.994	0.998	25.201	0.129	0.129	0.000	0.000	0.000	0.000
223	A	273	GLU	-1	-0.786	-0.898	23.274	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	274	THR	0	-0.009	-0.015	26.477	0.004	0.004	0.000	0.000	0.000	0.000
225	A	275	GLU	-1	-0.799	-0.881	29.865	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	276	ALA	0	-0.026	-0.010	28.463	0.006	0.006	0.000	0.000	0.000	0.000
227	A	277	LYS	1	0.845	0.874	25.267	0.147	0.147	0.000	0.000	0.000	0.000
228	A	278	SER	0	-0.100	-0.023	31.011	0.003	0.003	0.000	0.000	0.000	0.000
229	A	279	LYS	1	0.847	0.887	34.220	0.052	0.052	0.000	0.000	0.000	0.000
230	A	280	LEU	0	-0.056	-0.007	30.851	0.005	0.005	0.000	0.000	0.000	0.000
231	A	281	THR	0	0.020	-0.002	34.934	0.000	0.000	0.000	0.000	0.000	0.000
232	A	282	PRO	0	-0.049	-0.017	34.127	0.001	0.001	0.000	0.000	0.000	0.000
233	A	283	THR	0	0.032	0.013	33.776	0.007	0.007	0.000	0.000	0.000	0.000
234	A	284	LEU	0	-0.024	-0.012	32.698	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	285	TYR	0	-0.022	-0.006	30.493	0.006	0.006	0.000	0.000	0.000	0.000
236	A	286	VAL	0	0.004	0.001	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	287	GLY	0	0.031	0.007	31.273	0.005	0.005	0.000	0.000	0.000	0.000
238	A	288	LYN	0	0.004	-0.013	31.833	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	289	TYR	0	0.004	-0.006	25.572	0.005	0.005	0.000	0.000	0.000	0.000
240	A	290	SER	0	0.019	0.010	30.626	0.001	0.001	0.000	0.000	0.000	0.000
241	A	291	THR	0	-0.078	-0.043	32.314	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	292	SER	0	0.068	0.031	31.281	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	293	LEU	0	-0.038	-0.008	32.343	0.000	0.000	0.000	0.000	0.000	0.000
244	A	294	TYR	0	-0.004	-0.023	28.273	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	295	ALA	0	-0.013	0.029	31.922	0.004	0.004	0.000	0.000	0.000	0.000
246	A	296	SER	0	0.039	-0.001	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	297	PRO	0	-0.035	-0.006	28.079	0.007	0.007	0.000	0.000	0.000	0.000
248	A	298	SER	0	0.012	-0.026	28.696	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	299	MET	0	-0.037	0.046	28.265	0.000	0.000	0.000	0.000	0.000	0.000
250	A	300	VAL	0	-0.006	-0.006	31.899	0.004	0.004	0.000	0.000	0.000	0.000
251	A	301	HIS	0	0.088	0.049	34.558	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	302	GLU	-1	-0.900	-0.966	36.543	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	303	GLY	0	-0.044	-0.012	39.831	0.003	0.003	0.000	0.000	0.000	0.000
254	A	304	VAL	0	0.013	0.015	36.186	0.003	0.003	0.000	0.000	0.000	0.000
255	A	305	ALA	0	-0.031	-0.018	39.504	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	306	VAL	0	0.012	0.005	38.634	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	307	VAL	0	-0.013	-0.004	40.862	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	358	TYR	0	0.070	0.025	38.937	0.000	0.000	0.000	0.000	0.000	0.000
259	A	359	TRP	0	0.006	-0.014	39.712	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	360	LEU	0	-0.006	0.002	40.795	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	361	LEU	0	-0.031	-0.013	39.647	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	362	ILE	0	-0.023	0.004	34.930	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	363	GLY	0	0.035	0.041	35.538	0.002	0.002	0.000	0.000	0.000	0.000
264	A	364	HIS	0	-0.002	-0.021	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	365	HIS	1	0.843	0.907	36.763	0.034	0.034	0.000	0.000	0.000	0.000
266	A	366	GLU	-1	-0.850	-0.893	37.839	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	367	THR	0	-0.045	-0.034	35.609	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	368	PRO	0	-0.035	-0.013	36.393	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)