FMO DATABASE

FMODB ID: 16J5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3636691.65825
FMO2-HF: Nuclear repulsion	3526432.064048
FMO2-HF: Total energy	-110259.594202
FMO2-MP2: Total energy	-110584.842302

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.
-33.193	-36.494	36.069	-15.278	-17.491	-0.077

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 : -0.032 / 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	3	PHE	0	0.007	-0.014	3.653	0.215	2.196	0.000	-0.887	-1.094	0.006
4	A	4	ARG	1	0.924	0.966	5.318	-0.151	-0.058	-0.001	-0.002	-0.090	0.000
5	A	5	GLN	0	0.088	0.036	2.317	-0.885	-0.257	3.681	-1.884	-2.424	-0.012
6	A	6	LEU	0	0.062	0.038	2.679	-2.604	-1.539	1.816	-0.562	-2.320	0.009
7	A	7	LYS	1	0.960	0.992	5.569	-1.015	-1.015	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.046	-0.051	8.827	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.034	0.024	7.572	-0.184	-0.184	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.027	0.014	9.078	-0.209	-0.209	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.061	-0.027	11.266	-0.155	-0.155	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.014	-0.030	12.786	-0.099	-0.099	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.004	0.011	12.863	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.861	-0.890	14.712	0.646	0.646	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.027	-0.019	17.201	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.062	0.048	18.040	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.022	-0.003	19.644	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.010	-0.011	15.342	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.043	0.031	19.730	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.005	0.006	21.425	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.023	0.003	16.161	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.002	-0.008	17.814	0.025	0.025	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.946	0.980	19.442	-0.228	-0.228	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.868	0.926	15.239	-0.595	-0.595	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.068	-0.031	13.723	0.043	0.043	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.029	0.003	17.652	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.011	0.013	15.534	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.048	0.015	18.850	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.055	0.006	17.872	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.019	-0.001	16.745	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.001	-0.016	14.391	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.036	0.035	12.379	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.026	0.014	11.775	0.041	0.041	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.945	0.979	12.002	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.051	-0.019	7.190	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.003	0.003	7.219	0.200	0.200	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.055	0.045	8.923	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.048	-0.041	6.729	-0.179	-0.179	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.003	-0.004	3.163	-0.404	0.354	0.061	-0.135	-0.684	-0.001
40	A	40	GLU	-1	-0.825	-0.921	5.175	-1.156	-1.088	-0.001	-0.001	-0.066	0.000
41	A	41	ALA	0	-0.058	-0.033	7.876	-0.306	-0.306	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.918	-0.930	1.697	-23.155	-31.120	24.923	-10.702	-6.255	-0.081
43	A	43	LEU	0	0.003	-0.007	2.177	-0.654	-1.982	3.690	-0.497	-1.865	-0.003
44	A	44	GLY	0	-0.022	0.006	5.288	0.468	0.489	-0.001	0.000	-0.020	0.000
45	A	45	VAL	0	-0.035	-0.032	7.328	0.261	0.261	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.037	0.039	9.447	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.052	-0.001	6.341	0.102	0.102	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.046	-0.044	10.775	0.126	0.126	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.878	-0.917	14.035	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.903	0.949	17.425	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.023	0.013	19.933	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.005	-0.016	23.697	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.926	0.965	24.953	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.008	0.014	22.769	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.049	-0.043	16.073	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.887	-0.934	18.600	0.145	0.145	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.065	-0.032	12.872	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.032	0.007	12.823	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.003	-0.021	14.352	0.062	0.062	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.036	0.018	10.005	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.060	0.026	9.773	0.085	0.085	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.028	-0.024	10.840	0.261	0.261	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.003	0.008	10.161	0.100	0.100	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.053	0.024	2.761	-1.370	-0.604	1.520	-0.424	-1.863	0.003
65	A	65	LEU	0	-0.037	-0.020	7.766	0.685	0.685	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.954	-0.978	10.334	0.914	0.914	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.877	-0.937	6.772	1.363	1.363	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.040	-0.033	6.085	0.690	0.690	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.845	0.891	7.030	-1.093	-1.093	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.899	0.957	9.756	-1.136	-1.136	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.014	0.010	3.389	-1.098	-0.486	0.381	-0.184	-0.810	0.002
72	A	72	LEU	0	-0.029	-0.023	7.278	-0.495	-0.495	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.896	-0.931	9.063	0.516	0.516	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.042	-0.027	10.563	-0.255	-0.255	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.020	-0.009	8.602	-0.229	-0.229	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.013	-0.015	10.732	-0.231	-0.231	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.871	0.930	13.537	-0.841	-0.841	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.039	-0.009	13.227	-0.118	-0.118	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.002	15.643	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.896	-0.973	17.456	0.361	0.361	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.976	0.985	16.371	-0.556	-0.556	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.000	-0.012	17.972	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.870	0.953	19.237	-0.304	-0.304	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.028	-0.005	23.036	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.043	0.013	23.824	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.032	-0.005	25.098	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.863	0.928	25.535	-0.201	-0.201	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.014	0.032	29.005	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.899	-0.954	28.228	0.156	0.156	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.041	-0.020	27.857	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.013	-0.003	24.919	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.879	-0.944	22.570	0.350	0.350	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.059	-0.023	22.981	0.029	0.029	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.000	-0.007	19.343	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.016	0.006	22.413	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.053	0.027	22.253	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.024	-0.031	24.221	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.038	0.026	26.844	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.014	0.014	28.893	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.040	-0.011	32.601	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.041	0.015	33.017	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.010	0.020	30.534	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.018	-0.004	33.565	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.929	0.964	37.084	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.004	-0.008	37.181	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.028	0.018	29.843	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.002	0.005	33.858	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.017	-0.013	35.306	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.034	0.031	34.060	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.030	0.003	30.048	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.950	0.992	33.596	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.004	-0.001	36.591	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.014	0.001	29.699	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.009	-0.011	30.858	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.077	-0.031	34.533	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.048	-0.017	37.266	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.054	-0.023	32.239	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.041	0.012	33.572	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.008	0.015	31.260	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.006	29.219	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.025	-0.008	25.939	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.049	-0.035	26.632	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.025	0.032	21.917	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.016	-0.024	25.027	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.026	-0.002	20.536	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.051	-0.022	23.704	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	MET	0	0.064	0.034	18.368	0.027	0.027	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.009	0.004	22.282	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.897	0.930	23.254	-0.167	-0.167	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.883	-0.932	20.927	0.253	0.253	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.825	-0.922	18.656	0.488	0.488	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.070	-0.032	18.830	0.042	0.042	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.003	-0.001	19.259	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.828	-0.919	15.167	0.582	0.582	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.020	0.001	15.252	0.088	0.088	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.057	-0.020	16.657	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.047	-0.025	15.428	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.030	0.021	11.966	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.073	-0.036	12.916	0.120	0.120	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.047	-0.004	13.036	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.013	0.020	15.608	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	142	HIS	0	0.011	0.010	19.311	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.021	-0.032	21.862	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.040	0.049	24.486	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.019	0.001	25.681	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.012	-0.039	28.769	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.791	0.884	31.164	-0.150	-0.150	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.045	0.021	33.192	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.008	0.002	26.629	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.049	0.033	26.924	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.938	0.961	27.876	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.074	0.032	19.949	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.039	0.012	22.844	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.029	0.026	22.785	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.053	-0.023	21.157	0.027	0.027	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.897	-0.934	24.929	0.105	0.105	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.006	-0.012	28.039	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.009	0.010	30.699	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.001	0.001	33.547	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.005	0.000	33.254	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.061	0.024	37.597	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.004	-0.012	39.852	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.776	-0.845	38.809	0.135	0.135	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.812	-0.902	43.037	0.083	0.083	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.001	-0.005	42.408	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.003	-0.015	46.023	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.029	0.028	46.938	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.025	-0.009	46.723	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.034	0.018	48.675	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.155	0.079	51.155	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.896	0.929	52.320	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.049	-0.025	54.894	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.010	0.001	55.084	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.011	-0.005	56.560	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.013	0.000	57.511	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.911	0.965	58.298	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.003	-0.002	55.780	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.041	0.049	58.384	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.989	0.982	56.026	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.099	-0.069	55.018	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	CYS	0	0.018	0.044	53.627	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.974	0.976	54.514	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.069	0.027	49.113	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.004	0.003	53.125	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.844	-0.920	56.406	0.055	0.055	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.049	-0.043	51.156	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.957	0.991	53.629	-0.050	-0.050	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.010	0.011	54.858	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.033	-0.020	51.352	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.910	-0.954	50.478	0.070	0.070	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.020	-0.005	46.523	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.013	-0.007	42.332	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.019	0.006	40.880	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.029	0.038	36.198	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.020	-0.014	32.686	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.946	0.964	33.454	-0.152	-0.152	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.022	0.009	31.401	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.031	0.011	29.358	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.819	0.930	30.275	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.046	0.020	31.838	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.028	-0.023	33.397	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.012	-0.016	34.730	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.061	0.028	37.322	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.794	-0.901	36.616	0.104	0.104	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.914	-0.936	39.237	0.088	0.088	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.001	-0.010	40.980	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.017	-0.020	41.672	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.023	0.016	43.334	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.015	-0.020	44.518	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.044	-0.025	47.059	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.935	0.967	45.609	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.045	-0.012	47.813	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.104	-0.059	50.298	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.021	0.023	52.819	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.078	-0.038	52.477	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.812	-0.902	49.889	0.062	0.062	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.054	-0.017	47.172	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.952	0.981	49.479	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.030	-0.025	43.748	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.046	0.030	47.097	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.915	0.959	42.401	-0.097	-0.097	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.006	0.006	37.673	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.032	-0.017	38.064	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.918	-0.971	32.933	0.183	0.183	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.848	-0.938	33.078	0.194	0.194	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.004	-0.012	35.166	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.027	0.019	34.908	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.051	0.031	37.239	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.002	0.002	38.993	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.015	-0.002	39.883	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.053	0.034	41.326	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.013	-0.017	42.146	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.072	-0.043	44.979	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.045	-0.028	44.071	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.010	-0.001	47.027	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.037	-0.005	48.808	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.017	0.001	47.500	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.035	-0.026	46.503	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.019	0.016	48.313	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.015	-0.024	43.442	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.014	-0.003	44.267	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.013	-0.004	41.810	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.022	0.003	39.180	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.029	0.007	42.296	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.034	-0.041	38.974	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.012	0.008	39.353	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.010	0.020	41.657	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.038	-0.017	43.607	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.012	0.006	40.377	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.880	0.943	44.656	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.019	-0.015	39.624	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.060	0.024	46.329	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.836	-0.925	48.709	0.088	0.088	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.035	-0.006	45.809	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.011	50.113	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.015	-0.016	45.499	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.013	0.013	50.905	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.827	0.915	50.090	-0.073	-0.073	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.022	0.011	48.278	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.071	-0.034	51.104	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.029	-0.011	52.334	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.039	-0.020	50.828	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.981	0.987	47.809	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.021	0.013	46.585	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.939	0.969	44.259	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.023	0.021	39.390	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.047	0.036	36.776	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.032	-0.003	34.316	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.002	-0.026	32.607	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.048	-0.021	29.056	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.019	0.008	24.098	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.050	0.016	24.145	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.958	0.985	16.382	-0.437	-0.437	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.969	0.990	22.824	-0.117	-0.117	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.896	-0.952	21.899	0.130	0.130	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.928	0.963	15.762	-0.322	-0.322	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.011	-0.011	21.277	0.039	0.039	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.004	0.015	20.584	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.060	0.014	23.302	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.025	0.017	23.484	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.013	0.002	23.511	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.038	0.020	26.234	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	283	ARG	1	1.029	1.012	28.829	-0.143	-0.143	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.008	0.004	28.656	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.019	-0.011	28.611	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.951	-0.972	31.300	0.105	0.105	0.000	0.000	0.000	0.000
287	A	287	HIS	0	-0.057	-0.029	33.738	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.002	-0.016	32.252	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.816	0.887	31.909	-0.127	-0.127	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.918	0.967	36.503	-0.111	-0.111	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.008	0.007	37.859	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.061	-0.005	37.773	-0.005	-0.005	0.000	0.000	0.000	0.000

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