FMO DATABASE

FMODB ID: YNVZ2

Calculation Name: 1SZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SZW

Chain ID: A

ChEMBL ID:

UniProt ID: Q57261

Base Structure: X-ray

Registration Date: 2023-09-27

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5046086.947705
FMO2-HF: Nuclear repulsion	4915673.727309
FMO2-HF: Total energy	-130413.220395
FMO2-MP2: Total energy	-130797.5982

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.
-33.76	-27.011	21.194	-11.435	-16.506	-0.075

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 : -0.065 / q_NPA : -0.042

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	GLU	-1	-0.872	-0.930	3.873	1.369	3.242	0.025	-0.684	-1.214	0.001
4	A	4	PHE	0	-0.008	-0.024	5.146	0.035	0.108	-0.001	-0.006	-0.066	0.000
5	A	5	ASP	-1	-0.889	-0.958	7.930	0.362	0.362	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.050	-0.027	8.188	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.072	-0.009	6.274	-0.146	-0.146	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.004	-0.014	9.690	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.005	0.022	12.646	0.101	0.101	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.032	-0.013	16.118	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.017	-0.012	18.770	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.032	0.022	19.065	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.881	0.931	15.507	-0.136	-0.136	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.039	0.002	19.211	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.044	-0.032	22.242	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.052	0.022	24.098	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.014	0.010	22.896	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.053	0.027	24.012	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.027	0.001	24.024	0.024	0.024	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.039	-0.007	21.006	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.771	0.890	22.653	-0.299	-0.299	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.029	0.027	25.880	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.019	-0.006	27.793	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.023	-0.014	28.948	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.796	-0.911	30.012	0.153	0.153	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.816	-0.866	29.054	0.146	0.146	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.080	-0.065	22.071	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.053	0.038	27.833	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.067	-0.029	25.388	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.026	0.010	28.545	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.779	-0.865	27.536	0.202	0.202	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.766	-0.863	28.831	0.104	0.104	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.027	0.000	29.135	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.042	-0.031	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.087	-0.043	31.707	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.848	-0.916	35.630	0.084	0.084	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.052	-0.045	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.835	-0.925	39.984	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.016	0.022	42.452	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.901	-0.945	44.425	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.055	0.009	43.166	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.818	-0.881	40.617	0.069	0.069	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.037	-0.042	37.575	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.029	0.018	40.221	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	0.002	35.049	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.011	-0.015	37.231	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.818	0.912	34.963	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.028	-0.034	35.496	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.043	0.043	34.469	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.832	0.914	27.949	-0.216	-0.216	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.044	-0.014	32.347	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.051	0.044	32.045	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.037	-0.011	31.601	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.024	0.013	27.558	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.054	-0.001	27.927	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.799	0.887	28.923	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.011	0.009	30.740	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.087	0.045	33.075	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.003	-0.005	32.820	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.831	-0.914	34.372	0.126	0.126	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.020	0.017	36.459	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.026	0.024	37.076	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.034	-0.024	38.046	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.870	0.927	38.133	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.008	0.016	42.505	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.000	-0.018	41.015	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.833	0.934	44.520	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.014	0.026	40.008	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.046	0.010	36.614	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.025	35.328	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.892	0.940	33.916	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.824	-0.910	34.617	0.092	0.092	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.007	0.033	34.494	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.093	-0.051	31.386	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.060	0.010	26.832	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.078	0.062	26.050	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.001	-0.021	23.796	0.020	0.020	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.017	-0.008	23.419	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.890	0.940	23.123	-0.218	-0.218	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.821	-0.921	22.689	0.304	0.304	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.948	0.967	25.079	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.028	-0.010	23.769	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.023	0.011	25.631	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.036	0.039	27.706	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.100	-0.064	28.154	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.776	-0.864	30.454	0.113	0.113	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.047	-0.015	27.305	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.049	0.023	31.235	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.059	-0.034	31.675	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	CYS	0	0.006	0.025	34.062	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.009	0.008	35.641	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.793	0.869	38.444	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.016	0.002	40.132	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.002	-0.002	43.658	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.023	0.022	46.063	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.933	0.956	48.149	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.845	-0.916	49.932	0.048	0.048	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.008	0.019	45.068	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.000	45.817	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.761	-0.874	47.291	0.069	0.069	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.037	-0.034	41.986	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.028	-0.021	44.727	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.025	0.018	46.904	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.090	-0.045	38.904	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.012	0.007	43.214	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.044	-0.032	37.179	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.891	-0.948	39.351	0.111	0.111	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.019	0.016	36.866	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.119	-0.068	36.536	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.040	0.021	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.028	-0.008	39.029	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.026	-0.007	37.716	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.819	-0.899	38.717	0.088	0.088	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.021	-0.049	40.691	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.028	0.023	41.763	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.742	0.863	41.686	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.070	0.046	36.168	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.783	0.881	40.596	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.861	0.938	35.322	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.858	0.940	33.429	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.048	0.016	29.980	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.902	0.938	27.446	-0.111	-0.111	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.014	-0.005	23.215	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.020	-0.013	22.347	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.058	-0.016	23.062	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.042	-0.006	24.942	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.888	0.956	25.588	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.011	-0.023	24.912	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.071	-0.033	24.037	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.056	0.030	26.753	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.012	-0.020	23.095	0.019	0.019	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.012	-0.008	28.507	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.022	0.001	24.743	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.021	-0.013	28.926	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.008	0.011	25.102	0.012	0.012	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.867	0.919	28.482	-0.142	-0.142	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.910	-0.963	28.732	0.138	0.138	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.041	-0.021	28.124	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.006	-0.018	27.172	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.033	-0.027	28.436	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.890	0.944	29.781	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.864	-0.933	31.678	0.050	0.050	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.807	-0.884	25.899	0.061	0.061	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.004	-0.001	26.465	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.801	-0.876	28.406	0.071	0.071	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.025	-0.024	29.717	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.778	0.876	21.819	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.015	-0.006	26.576	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.032	0.023	28.457	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.807	-0.893	26.470	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.050	-0.022	23.100	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.062	-0.020	25.756	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.040	-0.008	28.550	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.829	0.893	23.691	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.014	0.012	22.908	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.017	-0.005	18.705	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.085	0.040	14.487	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.027	0.002	15.270	0.103	0.103	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.034	-0.037	10.688	0.098	0.098	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.042	-0.014	9.809	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.067	0.035	10.766	0.183	0.183	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.047	0.012	10.621	0.136	0.136	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.012	-0.002	11.529	0.162	0.162	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.876	0.951	10.511	-0.909	-0.909	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.002	-0.003	6.675	0.227	0.227	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.018	-0.003	9.906	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.038	0.018	12.677	0.072	0.072	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.056	0.031	12.694	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.040	0.033	8.818	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.056	-0.048	8.710	0.219	0.219	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.059	-0.046	10.957	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.047	0.023	3.081	-2.366	-1.616	1.384	-0.600	-1.534	0.011
173	A	173	GLN	0	0.089	0.057	6.720	-0.423	-0.423	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.030	-0.023	7.828	-0.274	-0.274	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.016	-0.018	7.375	-0.196	-0.196	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.044	0.019	2.920	-0.390	0.388	0.215	-0.263	-0.731	-0.002
177	A	177	ARG	1	0.934	0.971	7.480	-0.583	-0.583	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.046	-0.013	10.996	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.037	-0.013	8.547	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.112	-0.053	9.539	0.071	0.071	0.000	0.000	0.000	0.000
181	A	188	ARG	1	1.003	0.990	20.457	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	189	ASN	0	0.045	0.015	19.214	0.007	0.007	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.986	1.007	16.012	-0.296	-0.296	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.843	0.925	15.227	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.006	-0.002	14.445	0.040	0.040	0.000	0.000	0.000	0.000
186	A	193	PHE	0	0.023	-0.004	13.932	0.035	0.035	0.000	0.000	0.000	0.000
187	A	194	TRP	0	0.012	0.019	10.952	0.124	0.124	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.044	0.026	9.500	0.186	0.186	0.000	0.000	0.000	0.000
189	A	196	SER	0	-0.014	-0.002	9.739	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.001	0.014	8.311	0.048	0.048	0.000	0.000	0.000	0.000
191	A	198	ALA	0	0.045	0.014	5.202	0.735	0.735	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.830	0.899	4.698	-0.214	-0.126	-0.001	-0.002	-0.084	0.000
193	A	200	SER	0	-0.026	-0.020	7.174	-0.318	-0.318	0.000	0.000	0.000	0.000
194	A	201	ALA	0	0.000	0.006	2.934	-1.165	-0.804	1.571	-0.590	-1.342	0.005
195	A	202	LEU	0	0.008	0.010	2.900	-1.381	-0.584	0.119	-0.171	-0.745	0.000
196	A	203	PHE	0	-0.004	-0.001	4.342	-0.266	-0.208	-0.001	-0.009	-0.048	0.000
197	A	204	ASN	0	0.029	-0.003	6.505	-0.552	-0.552	0.000	0.000	0.000	0.000
198	A	205	GLN	0	0.015	0.009	2.367	-2.900	-1.057	3.268	-2.471	-2.640	-0.017
199	A	206	ILE	0	-0.007	-0.003	6.316	-0.290	-0.290	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.025	-0.012	9.165	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.004	0.006	8.100	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.773	-0.870	7.735	-1.307	-1.307	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.775	0.841	10.504	0.303	0.303	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.043	-0.035	13.260	0.049	0.049	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.811	0.897	8.444	0.972	0.972	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.799	0.912	15.034	0.300	0.300	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.017	-0.015	17.927	0.026	0.026	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.852	-0.916	21.212	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	216	VAL	0	-0.014	-0.006	18.136	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	217	ASN	0	-0.028	-0.036	19.648	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.085	0.066	21.908	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.013	-0.005	22.116	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.045	-0.017	20.395	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.758	-0.865	23.671	-0.156	-0.156	0.000	0.000	0.000	0.000
215	A	222	GLY	0	0.018	-0.002	22.564	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.715	-0.832	19.565	-0.209	-0.209	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.019	0.012	18.579	0.021	0.021	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.019	0.032	20.033	0.009	0.009	0.000	0.000	0.000	0.000
219	A	226	GLN	0	-0.038	-0.045	19.483	0.016	0.016	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.021	-0.015	23.064	0.003	0.003	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.048	0.031	25.745	0.014	0.014	0.000	0.000	0.000	0.000
222	A	229	GLY	0	-0.027	-0.020	26.023	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.892	0.951	25.746	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.057	0.030	22.352	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	SER	0	-0.028	-0.013	22.638	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	233	TRP	0	0.001	0.018	20.773	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	234	PHE	0	0.002	0.007	23.968	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.008	-0.003	22.805	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.010	0.018	24.301	0.008	0.008	0.000	0.000	0.000	0.000
230	A	237	THR	0	0.012	-0.014	26.158	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	238	THR	0	0.021	-0.015	28.738	0.005	0.005	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.935	-0.965	30.455	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.918	-0.950	30.714	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	241	LEU	0	-0.063	-0.020	26.672	0.006	0.006	0.000	0.000	0.000	0.000
235	A	242	ALA	0	0.001	0.008	30.155	0.003	0.003	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.762	-0.880	32.899	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.031	-0.032	27.408	0.005	0.005	0.000	0.000	0.000	0.000
238	A	245	GLN	0	0.001	-0.012	25.868	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	246	ARG	1	0.742	0.838	28.824	0.032	0.032	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.812	0.896	29.412	0.029	0.029	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.031	-0.013	24.078	0.010	0.010	0.000	0.000	0.000	0.000
242	A	249	ASN	0	-0.025	-0.007	26.946	0.005	0.005	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.830	-0.892	29.012	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.779	0.894	27.185	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.796	-0.867	28.052	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.087	-0.046	25.608	0.004	0.004	0.000	0.000	0.000	0.000
247	A	254	MET	0	-0.015	0.002	20.997	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.093	0.053	17.918	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.077	-0.041	16.680	0.028	0.028	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.026	0.022	11.543	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.014	-0.003	10.794	0.081	0.081	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.062	-0.027	9.896	0.091	0.091	0.000	0.000	0.000	0.000
253	A	260	PRO	0	0.020	0.003	7.563	0.022	0.022	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.033	0.001	10.353	0.143	0.143	0.000	0.000	0.000	0.000
255	A	262	SER	0	-0.054	-0.042	12.809	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	263	GLY	0	0.075	0.041	16.153	0.020	0.020	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.936	-0.969	17.205	-0.211	-0.211	0.000	0.000	0.000	0.000
258	A	265	TRP	0	-0.037	-0.036	10.003	0.036	0.036	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.023	0.013	16.015	0.019	0.019	0.000	0.000	0.000	0.000
260	A	267	THR	0	-0.017	-0.025	15.678	0.024	0.024	0.000	0.000	0.000	0.000
261	A	268	GLN	0	-0.002	-0.005	18.827	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.825	0.873	20.664	0.154	0.154	0.000	0.000	0.000	0.000
263	A	270	GLU	-1	-0.807	-0.893	19.706	-0.317	-0.317	0.000	0.000	0.000	0.000
264	A	271	ALA	0	0.012	0.011	18.169	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.025	-0.012	15.305	-0.061	-0.061	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.029	0.017	15.147	-0.088	-0.088	0.000	0.000	0.000	0.000
267	A	274	PHE	0	0.001	0.006	12.932	-0.115	-0.115	0.000	0.000	0.000	0.000
268	A	275	GLU	-1	-0.720	-0.828	11.772	-0.468	-0.468	0.000	0.000	0.000	0.000
269	A	276	GLN	0	-0.008	-0.016	10.293	-0.223	-0.223	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.006	0.001	10.404	-0.252	-0.252	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.002	0.011	8.208	-0.289	-0.289	0.000	0.000	0.000	0.000
272	A	279	VAL	0	-0.026	-0.022	5.110	-0.885	-0.885	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.019	0.021	6.672	-0.135	-0.135	0.000	0.000	0.000	0.000
274	A	281	ALA	0	0.018	0.015	3.994	0.385	0.465	-0.001	-0.010	-0.069	0.000
275	A	282	GLU	-1	-0.814	-0.898	1.878	-23.783	-23.962	13.560	-6.403	-6.977	-0.075
276	A	283	THR	0	-0.016	-0.015	5.353	0.891	0.919	-0.001	0.000	-0.026	0.000
277	A	284	GLU	-1	-0.820	-0.906	7.329	-0.347	-0.347	0.000	0.000	0.000	0.000
278	A	285	LEU	0	0.004	-0.012	2.518	0.211	0.410	1.057	-0.226	-1.030	0.002
279	A	286	GLN	0	-0.016	-0.016	6.622	0.655	0.655	0.000	0.000	0.000	0.000
280	A	287	ALA	0	0.041	0.022	9.006	0.201	0.201	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.052	-0.020	8.998	0.138	0.138	0.000	0.000	0.000	0.000
282	A	289	LEU	0	-0.029	-0.022	7.557	0.109	0.109	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.020	0.017	11.615	0.057	0.057	0.000	0.000	0.000	0.000
284	A	291	ARG	1	0.849	0.915	13.704	0.099	0.099	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.846	-0.912	14.319	0.087	0.087	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.867	0.931	16.325	0.091	0.091	0.000	0.000	0.000	0.000
287	A	294	VAL	0	-0.032	-0.011	12.692	0.036	0.036	0.000	0.000	0.000	0.000
288	A	295	GLU	-1	-0.817	-0.879	14.119	-0.094	-0.094	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.035	0.007	13.942	0.049	0.049	0.000	0.000	0.000	0.000
290	A	297	ALA	0	-0.021	-0.006	14.081	0.021	0.021	0.000	0.000	0.000	0.000
291	A	298	ARG	1	0.744	0.840	14.430	0.162	0.162	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.788	0.889	12.813	-0.378	-0.378	0.000	0.000	0.000	0.000
293	A	300	ALA	0	0.043	0.031	15.642	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	301	MET	0	0.048	0.013	14.962	0.041	0.041	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.012	0.009	15.786	0.044	0.044	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.032	-0.021	18.599	0.011	0.011	0.000	0.000	0.000	0.000
297	A	304	TYR	0	0.102	0.038	20.538	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	305	PRO	0	-0.021	-0.009	23.212	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	GLN	0	-0.022	-0.010	25.582	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	307	GLN	0	0.002	-0.020	28.907	0.007	0.007	0.000	0.000	0.000	0.000
301	A	308	LEU	0	-0.032	-0.005	26.774	0.006	0.006	0.000	0.000	0.000	0.000
302	A	309	SER	0	0.009	0.013	30.208	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.062	-0.059	31.201	0.015	0.015	0.000	0.000	0.000	0.000
304	A	311	ASN	0	-0.021	-0.017	33.227	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	312	TRP	0	-0.036	-0.027	31.102	0.008	0.008	0.000	0.000	0.000	0.000
306	A	313	TRP	0	-0.027	-0.015	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.777	-0.879	36.664	0.082	0.082	0.000	0.000	0.000	0.000
308	A	315	ASP	-1	-0.831	-0.916	36.814	0.060	0.060	0.000	0.000	0.000	0.000
309	A	316	VAL	0	-0.056	-0.015	32.955	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	THR	0	-0.085	-0.049	32.246	0.014	0.014	0.000	0.000	0.000	0.000
311	A	318	VAL	0	-0.009	-0.011	29.913	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	319	GLU	-1	-0.784	-0.863	30.915	0.113	0.113	0.000	0.000	0.000	0.000
313	A	320	ILE	0	-0.013	-0.018	27.292	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.823	0.892	30.016	-0.097	-0.097	0.000	0.000	0.000	0.000
315	A	322	PHE	0	0.054	0.024	23.841	0.000	0.000	0.000	0.000	0.000	0.000
316	A	323	TRP	0	-0.026	-0.025	26.272	0.009	0.009	0.000	0.000	0.000	0.000
317	A	324	LEU	0	-0.023	-0.001	21.084	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.063	0.034	21.260	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	326	ALA	0	-0.009	-0.010	21.714	0.034	0.034	0.000	0.000	0.000	0.000
320	A	327	GLY	0	-0.018	-0.004	17.836	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	328	SER	0	-0.014	-0.009	16.483	0.058	0.058	0.000	0.000	0.000	0.000
322	A	329	PHE	0	-0.026	-0.015	14.956	0.024	0.024	0.000	0.000	0.000	0.000
323	A	330	ALA	0	0.089	0.043	18.198	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	331	THR	0	0.014	-0.007	16.023	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.055	-0.047	14.561	0.018	0.018	0.000	0.000	0.000	0.000
326	A	333	VAL	0	0.010	0.016	16.782	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	334	VAL	0	0.037	0.011	20.418	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	335	ARG	1	0.793	0.908	11.480	-0.364	-0.364	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.768	-0.898	17.232	0.098	0.098	0.000	0.000	0.000	0.000
330	A	337	LEU	0	-0.016	0.015	20.028	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	338	ILE	0	0.024	0.001	21.744	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	339	ASN	0	-0.085	-0.038	18.711	0.044	0.044	0.000	0.000	0.000	0.000
333	A	340	THR	0	0.045	0.012	18.091	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	341	THR	0	-0.047	-0.009	15.887	0.006	0.006	0.000	0.000	0.000	0.000

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