FMO DATABASE

FMODB ID: GYQ81

Calculation Name: 1IZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IZ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXC7

Base Structure: X-ray

Registration Date: 2023-09-26

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3638973.511949
FMO2-HF: Nuclear repulsion	3528712.287547
FMO2-HF: Total energy	-110261.224402
FMO2-MP2: Total energy	-110586.516238

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:1:MET)

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

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.
-35.66	-32.852	27.13	-13.381	-16.554	-0.076

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / 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	3	PHE	0	0.030	-0.010	3.506	-0.372	1.739	0.010	-0.919	-1.202	0.005
4	A	4	ARG	1	0.930	0.973	5.247	-0.393	-0.298	-0.001	-0.002	-0.092	0.000
5	A	5	GLN	0	0.081	0.023	2.396	-3.300	-1.727	2.699	-1.938	-2.334	-0.008
6	A	6	LEU	0	0.063	0.039	2.577	-2.718	-2.081	2.576	-0.657	-2.555	0.008
7	A	7	LYS	1	0.969	0.995	5.586	-0.994	-0.994	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.053	-0.060	8.894	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.045	0.028	7.505	-0.158	-0.158	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.018	0.015	9.155	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.047	-0.025	11.246	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.010	-0.029	12.690	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	0.014	12.770	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.841	-0.880	14.679	0.544	0.544	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.025	-0.018	17.190	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.060	0.045	18.021	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.007	-0.009	19.627	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.019	0.005	14.906	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.029	0.023	19.723	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.005	-0.002	21.456	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.019	0.002	16.238	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	-0.007	17.864	0.029	0.029	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.950	0.979	19.435	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.823	0.904	15.635	-0.472	-0.472	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.055	-0.023	13.733	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.031	0.000	17.719	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.009	0.012	15.460	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.043	0.015	18.836	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.071	0.013	17.853	0.024	0.024	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.029	0.002	16.723	0.018	0.018	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.009	-0.018	14.354	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.032	0.035	12.352	0.061	0.061	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.032	0.014	11.754	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.937	0.976	12.071	-0.177	-0.177	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.033	-0.005	7.215	0.107	0.107	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.004	0.002	7.192	0.155	0.155	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.014	0.016	8.904	-0.107	-0.107	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.029	-0.028	6.730	-0.202	-0.202	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.016	0.000	3.771	-0.101	0.435	0.007	-0.082	-0.461	0.000
40	A	40	GLU	-1	-0.803	-0.900	5.154	-1.408	-1.333	-0.001	-0.001	-0.072	0.000
41	A	41	ALA	0	-0.056	-0.033	7.757	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.906	-0.931	1.781	-22.251	-26.091	18.317	-8.867	-5.611	-0.079
43	A	43	LEU	0	-0.009	-0.013	2.162	-1.153	-1.248	1.768	-0.324	-1.349	-0.004
44	A	44	GLY	0	-0.021	0.006	5.819	0.507	0.507	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.052	-0.035	7.806	0.267	0.267	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.049	0.038	9.843	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.055	-0.008	6.311	0.069	0.069	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.051	-0.048	10.856	0.136	0.136	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.885	-0.926	14.112	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.906	0.950	17.579	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.021	0.013	19.926	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.014	-0.007	23.690	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.865	0.941	24.775	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.015	0.009	22.760	0.011	0.011	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.050	-0.044	16.107	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.860	-0.924	18.577	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.037	-0.020	12.809	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.034	0.002	12.986	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.008	-0.024	14.187	0.040	0.040	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.040	0.020	10.126	0.044	0.044	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.068	0.029	9.772	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.034	-0.026	10.554	0.193	0.193	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.008	0.008	10.417	0.094	0.094	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.047	0.019	2.354	-1.149	-0.172	1.343	-0.365	-1.954	0.000
65	A	65	LEU	0	-0.033	-0.017	7.630	0.568	0.568	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.938	-0.973	10.019	0.666	0.666	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.869	-0.930	6.068	0.818	0.818	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.056	-0.038	6.036	0.743	0.743	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.855	0.898	7.020	-0.639	-0.639	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.865	0.923	9.619	-0.731	-0.731	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.012	0.005	3.351	-1.091	-0.352	0.412	-0.226	-0.924	0.002
72	A	72	LEU	0	-0.031	-0.021	7.165	-0.368	-0.368	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.841	-0.891	9.160	0.470	0.470	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.042	-0.026	10.204	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.010	-0.004	8.689	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.016	-0.016	10.848	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.840	0.915	13.621	-0.760	-0.760	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.034	-0.009	13.321	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.014	15.756	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.904	-0.969	17.533	0.384	0.384	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.980	0.981	16.856	-0.525	-0.525	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.001	-0.014	18.082	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.887	0.949	19.678	-0.346	-0.346	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.013	0.006	23.121	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.036	0.014	23.870	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.031	-0.006	25.204	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.792	0.870	25.554	-0.217	-0.217	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.018	0.032	29.124	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.859	-0.916	28.317	0.166	0.166	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.044	-0.026	27.807	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.002	0.006	24.791	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.821	-0.873	22.443	0.322	0.322	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.055	-0.025	22.639	0.027	0.027	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.076	0.037	19.995	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.034	-0.019	22.127	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.056	0.028	21.945	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.018	-0.018	24.030	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.047	0.024	26.509	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.017	0.011	28.410	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.041	-0.007	32.111	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.046	0.021	32.735	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.002	0.010	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.008	0.000	33.389	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.928	0.965	36.901	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.012	-0.008	37.026	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.026	0.018	29.636	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.005	0.010	33.784	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.029	-0.020	35.065	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.041	0.032	33.783	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.029	0.002	29.721	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.938	0.987	33.320	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.004	-0.008	36.299	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.014	0.006	29.382	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	-0.009	30.492	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.062	-0.027	34.205	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.003	0.001	36.502	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.094	-0.044	32.013	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.039	0.010	33.253	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.011	0.020	31.266	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.046	-0.007	28.995	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.022	-0.029	25.895	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.054	-0.042	26.301	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.017	0.004	22.509	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.035	-0.039	24.742	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.036	-0.009	20.255	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.064	-0.029	23.516	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	MET	0	0.055	0.029	18.148	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.020	-0.038	21.973	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.877	0.923	22.717	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.897	-0.944	20.679	0.152	0.152	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.739	-0.840	18.191	0.335	0.335	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.084	-0.052	18.248	0.037	0.037	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.012	-0.010	18.870	0.021	0.021	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.806	-0.890	14.802	0.372	0.372	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.045	0.015	14.641	0.067	0.067	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.055	-0.016	16.154	0.036	0.036	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.038	-0.014	14.899	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.023	0.020	11.468	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.077	-0.043	12.579	0.127	0.127	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.054	-0.009	12.819	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.038	-0.013	15.360	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.000	0.010	19.072	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.015	-0.025	21.603	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.027	0.044	24.117	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.022	0.003	25.201	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.007	-0.026	28.250	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.792	0.872	30.550	-0.112	-0.112	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.042	0.014	32.601	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.009	0.011	25.824	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.036	0.028	26.229	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.954	0.964	27.387	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.073	0.029	19.514	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.053	0.020	22.620	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.046	0.031	22.264	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.034	-0.017	20.378	0.023	0.023	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.846	-0.881	24.354	0.072	0.072	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.018	-0.005	27.410	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.019	0.005	30.085	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.000	-0.001	32.893	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.009	-0.001	32.712	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.059	0.025	37.001	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.012	-0.005	39.207	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.772	-0.822	38.378	0.106	0.106	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.809	-0.887	42.496	0.061	0.061	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.019	0.009	41.890	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.002	-0.019	45.443	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.031	0.028	46.410	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.029	-0.008	46.261	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.038	0.015	48.269	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.137	0.080	50.953	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.851	0.895	52.063	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.026	-0.020	54.719	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.001	-0.002	54.704	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.016	-0.016	56.283	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.007	-0.001	57.196	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.877	0.940	57.894	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.016	0.001	55.255	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.039	0.047	57.872	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.989	0.979	55.669	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.110	-0.070	54.541	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	CYS	0	0.016	0.037	53.276	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.954	0.970	53.984	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.070	0.029	48.636	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.011	0.001	52.634	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.805	-0.898	55.937	0.039	0.039	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.044	-0.038	50.689	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.925	0.972	53.197	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.012	0.013	54.468	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.029	-0.016	51.007	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.848	-0.916	50.231	0.045	0.045	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.010	0.000	46.056	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.009	-0.005	41.992	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.021	0.003	40.507	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.042	0.043	35.813	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.014	-0.019	32.161	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.888	0.934	33.037	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.028	0.013	31.090	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.045	0.019	28.988	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.798	0.900	29.901	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.039	0.014	31.484	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.035	-0.043	32.959	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.005	-0.017	34.284	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.068	0.036	36.844	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.775	-0.859	36.166	0.062	0.062	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.898	-0.928	38.786	0.057	0.057	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.000	-0.009	40.511	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.013	-0.022	41.417	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.027	0.020	42.908	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.023	-0.021	44.102	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.035	-0.025	46.591	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.870	0.919	45.738	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.063	-0.025	47.359	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.095	-0.054	49.860	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.015	0.023	52.396	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.078	-0.038	52.198	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.759	-0.855	49.444	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.046	-0.014	46.754	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.895	0.945	49.128	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.038	-0.030	43.382	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.042	0.032	46.754	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.913	0.951	42.172	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.014	-0.002	37.257	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.026	-0.013	37.706	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.855	-0.937	32.468	0.121	0.121	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.814	-0.921	32.808	0.142	0.142	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.003	-0.006	34.706	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.005	0.003	35.476	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.033	0.019	36.947	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.007	0.004	38.707	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.018	0.002	39.610	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.049	0.027	41.217	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	-0.012	41.875	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.071	-0.044	44.702	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.061	-0.034	44.498	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.010	-0.002	46.856	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.026	-0.001	48.670	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.016	0.000	47.181	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.028	-0.019	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.020	0.020	47.924	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.014	-0.026	42.985	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.019	0.001	43.782	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.016	-0.005	41.449	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.008	0.000	38.639	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.021	0.005	41.806	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.033	-0.052	38.794	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.003	0.002	39.047	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.011	0.017	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.026	0.005	43.385	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	0.008	39.903	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.844	0.913	44.482	-0.079	-0.079	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.012	-0.008	39.290	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.067	0.023	46.262	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.761	-0.867	48.600	0.066	0.066	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.040	0.002	45.665	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.008	49.964	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.003	-0.014	45.257	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.011	0.016	50.591	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.836	0.913	49.458	-0.056	-0.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.018	0.009	47.682	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.067	-0.036	50.522	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.044	-0.003	51.783	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.034	-0.016	50.247	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.982	0.990	47.309	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.027	0.008	46.036	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.895	0.942	43.749	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.021	0.018	38.770	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.036	0.032	36.144	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.026	-0.001	33.946	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.001	-0.027	32.167	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.009	-0.002	28.623	0.008	0.008	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.002	0.000	23.523	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.044	0.006	23.465	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.910	0.960	16.160	-0.354	-0.354	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.861	0.939	22.164	-0.076	-0.076	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.834	-0.931	21.149	0.095	0.095	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.923	0.961	15.072	-0.211	-0.211	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.027	-0.014	20.859	0.043	0.043	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.010	0.018	20.700	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.062	0.010	22.982	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.031	0.021	23.142	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.011	-0.001	23.027	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.038	0.019	25.936	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	ARG	1	1.000	1.008	28.533	-0.137	-0.137	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.013	0.001	28.394	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.016	-0.013	28.089	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.938	-0.964	30.958	0.097	0.097	0.000	0.000	0.000	0.000
287	A	287	HIS	0	-0.053	-0.036	33.472	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.005	-0.011	31.863	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.802	0.853	30.948	-0.099	-0.099	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.897	0.974	36.015	-0.101	-0.101	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.031	-0.006	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.041	0.004	37.155	-0.004	-0.004	0.000	0.000	0.000	0.000

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