FMO DATABASE

FMODB ID: 5NJJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5031862.25001
FMO2-HF: Nuclear repulsion	4901449.882989
FMO2-HF: Total energy	-130412.367021
FMO2-MP2: Total energy	-130796.660359

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.
-31.158	-23.931	19.899	-11.391	-15.733	-0.08

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 : -0.063 / 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	-0.908	-0.950	3.158	-0.810	1.908	0.195	-1.247	-1.667	-0.006
4	A	4	PHE	0	-0.006	-0.027	4.623	0.347	0.443	-0.001	-0.009	-0.086	0.000
5	A	5	ASP	-1	-0.902	-0.973	7.205	0.308	0.308	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.047	-0.010	7.635	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.085	-0.022	6.239	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.009	-0.005	9.565	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.005	0.022	12.526	0.098	0.098	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.031	-0.014	16.078	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.010	-0.009	18.636	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.022	0.017	19.004	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.886	0.933	15.475	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.021	0.000	18.762	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.054	-0.019	21.687	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.059	0.025	23.694	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.042	-0.025	22.639	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.067	0.032	23.905	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.044	-0.005	24.009	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.015	-0.006	20.594	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.866	0.931	22.431	-0.275	-0.275	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.031	0.021	25.785	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.013	0.017	27.862	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.013	-0.008	29.161	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.812	-0.916	30.223	0.135	0.135	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.846	-0.878	29.173	0.133	0.133	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.067	-0.056	22.247	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.042	0.028	28.191	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.064	-0.033	25.538	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.041	0.024	28.724	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.805	-0.904	27.873	0.195	0.195	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.745	-0.857	29.246	0.115	0.115	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.015	-0.005	29.448	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.025	-0.020	31.082	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.086	-0.040	32.076	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.855	-0.918	35.898	0.088	0.088	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.062	-0.050	38.725	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.827	-0.930	40.080	0.065	0.065	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.009	0.017	42.336	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.899	-0.935	44.278	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.049	0.007	43.293	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.835	-0.909	40.917	0.066	0.066	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.041	-0.041	37.885	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.024	0.020	40.696	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.023	-0.010	35.370	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.027	-0.011	37.491	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.829	0.914	33.678	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.032	-0.021	35.698	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.022	0.024	34.726	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.824	0.903	28.200	-0.192	-0.192	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.014	-0.017	32.567	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.070	0.044	32.059	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.047	-0.021	31.671	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.019	0.003	27.656	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.035	-0.002	28.074	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.804	0.884	29.061	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.013	0.010	30.834	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.096	0.050	33.236	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.011	0.008	32.992	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.870	-0.918	34.484	0.108	0.108	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.050	0.023	36.633	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.011	0.018	37.347	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.044	-0.030	38.200	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.865	0.909	38.162	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.005	0.014	42.774	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.007	0.000	41.418	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.875	0.955	44.919	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.011	0.029	40.386	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.050	0.009	37.131	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.055	0.013	35.660	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.865	0.930	34.267	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.876	-0.949	34.928	0.083	0.083	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.026	34.457	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.113	-0.056	31.353	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.064	0.008	26.943	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.075	0.049	25.884	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.030	0.002	23.675	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.005	0.003	23.791	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.914	0.948	23.330	-0.211	-0.211	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.865	-0.941	22.922	0.261	0.261	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.958	0.966	25.825	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.016	-0.015	24.110	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.019	0.009	25.687	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.037	0.035	27.643	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.071	-0.033	28.198	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.804	-0.889	30.404	0.109	0.109	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.027	0.007	27.529	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.044	0.019	31.493	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.091	-0.051	32.063	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.001	0.025	34.320	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.009	0.004	36.074	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.817	0.903	38.897	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.021	0.006	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.004	0.001	44.367	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.006	0.014	46.572	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.958	0.959	48.174	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.868	-0.907	50.442	0.045	0.045	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.013	0.000	45.458	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.012	-0.001	45.932	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.794	-0.881	47.874	0.062	0.062	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.051	-0.049	42.389	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.038	-0.034	45.078	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.028	0.024	47.150	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.110	-0.047	39.422	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.013	0.007	44.085	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.037	-0.031	37.420	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.904	-0.954	39.800	0.094	0.094	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.030	0.014	37.521	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.110	-0.057	36.738	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.028	0.018	38.543	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.029	-0.011	39.331	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.005	-0.003	37.432	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.825	-0.903	38.752	0.089	0.089	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.001	-0.033	40.704	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.039	0.032	41.790	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.759	0.875	41.716	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.068	0.052	35.998	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.801	0.895	40.557	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.882	0.946	35.355	-0.069	-0.069	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.916	0.966	32.944	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.056	0.032	29.947	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.917	0.947	27.782	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.000	-0.021	23.559	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.046	-0.028	22.547	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.047	-0.020	23.271	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.024	0.008	25.444	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.907	0.961	25.702	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.005	-0.017	25.059	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.086	-0.037	24.217	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.061	0.039	26.992	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.028	-0.027	23.010	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.016	0.003	28.210	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.034	-0.013	24.641	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.007	0.012	28.860	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.042	-0.011	24.877	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.884	0.911	28.282	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.903	-0.958	28.511	0.119	0.119	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.040	-0.016	28.124	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.005	-0.004	27.240	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.004	-0.012	28.136	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.901	0.943	29.525	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.876	-0.934	31.614	0.057	0.057	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.823	-0.912	25.528	0.079	0.079	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.038	-0.020	26.357	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.797	-0.879	28.189	0.083	0.083	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.002	-0.013	29.435	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.812	0.900	21.361	-0.098	-0.098	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.002	0.000	26.420	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.019	0.021	28.249	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.815	-0.891	26.229	0.053	0.053	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.039	-0.019	22.939	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.082	-0.035	25.630	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.015	0.001	28.553	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.827	0.904	23.924	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.011	-0.003	22.774	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.012	0.001	18.591	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.083	0.035	14.346	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.023	0.003	15.538	0.068	0.068	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.034	-0.033	10.212	0.113	0.113	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.036	-0.029	9.682	-0.151	-0.151	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.077	0.040	10.787	0.149	0.149	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.052	0.016	11.035	0.146	0.146	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.013	-0.005	12.042	0.105	0.105	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.875	0.953	10.781	-0.896	-0.896	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.004	-0.010	6.877	0.161	0.161	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.011	0.004	10.387	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.048	0.018	12.737	0.054	0.054	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.035	0.022	13.301	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.047	0.036	9.221	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.052	-0.042	8.873	0.160	0.160	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.056	-0.033	11.158	-0.168	-0.168	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.042	0.018	3.291	-1.550	-0.645	0.189	-0.289	-0.805	0.004
173	A	173	GLN	0	0.069	0.046	7.017	-0.292	-0.292	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.021	-0.022	8.242	-0.195	-0.195	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.037	-0.031	7.119	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.034	0.017	3.026	-0.235	0.468	0.105	-0.216	-0.591	-0.001
177	A	177	ARG	1	0.954	0.975	7.476	-0.323	-0.323	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.060	-0.028	11.132	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.062	-0.033	8.650	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.052	0.005	10.575	0.047	0.047	0.000	0.000	0.000	0.000
181	A	188	ARG	1	1.004	0.986	20.470	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	189	ASN	0	0.057	0.024	19.629	0.013	0.013	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.972	0.995	16.164	-0.197	-0.197	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.863	0.932	15.465	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.013	-0.007	14.709	0.035	0.035	0.000	0.000	0.000	0.000
186	A	193	PHE	0	0.021	0.006	14.322	0.035	0.035	0.000	0.000	0.000	0.000
187	A	194	TRP	0	0.019	0.020	11.085	0.098	0.098	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.045	0.024	9.823	0.146	0.146	0.000	0.000	0.000	0.000
189	A	196	SER	0	-0.021	-0.007	9.808	0.092	0.092	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.029	0.029	8.455	0.099	0.099	0.000	0.000	0.000	0.000
191	A	198	ALA	0	0.049	0.030	5.471	0.714	0.714	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.937	0.972	4.915	-0.209	-0.133	-0.001	0.000	-0.074	0.000
193	A	200	SER	0	-0.031	-0.030	7.048	-0.173	-0.173	0.000	0.000	0.000	0.000
194	A	201	ALA	0	0.001	-0.003	3.034	-1.453	-0.873	1.312	-0.629	-1.263	0.009
195	A	202	LEU	0	0.004	0.005	2.845	-0.822	0.229	0.155	-0.277	-0.928	-0.001
196	A	203	PHE	0	0.015	0.001	4.148	-0.238	-0.168	0.000	-0.009	-0.061	0.000
197	A	204	ASN	0	0.025	-0.002	6.227	-0.616	-0.616	0.000	0.000	0.000	0.000
198	A	205	GLN	0	0.041	0.027	2.352	-2.155	-0.696	3.266	-2.172	-2.554	-0.016
199	A	206	ILE	0	-0.016	-0.008	6.310	-0.556	-0.556	0.000	0.000	0.000	0.000
200	A	207	VAL	0	-0.007	-0.010	8.999	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.009	0.008	8.027	-0.096	-0.096	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.764	-0.869	7.858	-1.030	-1.030	0.000	0.000	0.000	0.000
203	A	210	ARG	1	0.750	0.836	10.662	0.084	0.084	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.036	-0.032	13.307	0.009	0.009	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.812	0.905	8.469	0.721	0.721	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.863	0.949	15.037	0.160	0.160	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.006	-0.003	17.892	0.021	0.021	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.848	-0.920	21.415	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	216	VAL	0	-0.040	-0.023	18.293	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	217	ASN	0	-0.017	-0.025	19.969	0.017	0.017	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.053	0.054	22.274	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.019	-0.020	22.185	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	220	VAL	0	-0.024	-0.011	20.500	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.760	-0.868	23.303	-0.094	-0.094	0.000	0.000	0.000	0.000
215	A	222	GLY	0	-0.015	-0.019	22.260	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.703	-0.821	19.205	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.031	-0.001	18.663	0.008	0.008	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.013	0.018	20.097	0.021	0.021	0.000	0.000	0.000	0.000
219	A	226	GLN	0	-0.032	-0.029	20.011	0.015	0.015	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.046	-0.025	23.209	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.057	0.038	25.324	0.014	0.014	0.000	0.000	0.000	0.000
222	A	229	GLY	0	-0.021	-0.014	25.455	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.921	0.957	25.838	-0.060	-0.060	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.046	0.023	22.743	0.004	0.004	0.000	0.000	0.000	0.000
225	A	232	SER	0	-0.034	-0.014	22.854	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	TRP	0	0.019	0.018	20.601	0.002	0.002	0.000	0.000	0.000	0.000
227	A	234	PHE	0	0.004	0.004	24.064	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.018	-0.008	22.727	0.002	0.002	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.001	0.015	24.188	0.003	0.003	0.000	0.000	0.000	0.000
230	A	237	THR	0	0.007	-0.011	25.961	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	238	THR	0	0.028	-0.011	28.587	0.002	0.002	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.933	-0.968	30.292	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.941	-0.953	30.871	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	241	LEU	0	-0.017	-0.001	26.621	0.006	0.006	0.000	0.000	0.000	0.000
235	A	242	ALA	0	-0.009	-0.002	30.145	0.005	0.005	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.778	-0.899	32.615	0.006	0.006	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.032	-0.026	27.477	0.007	0.007	0.000	0.000	0.000	0.000
238	A	245	GLN	0	-0.021	-0.023	25.975	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	ARG	1	0.749	0.863	28.944	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.836	0.917	29.640	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	248	VAL	0	-0.030	-0.018	24.167	0.010	0.010	0.000	0.000	0.000	0.000
242	A	249	ASN	0	-0.019	0.002	27.034	0.010	0.010	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.837	-0.896	28.901	0.028	0.028	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.777	0.890	27.007	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.795	-0.884	28.061	0.038	0.038	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.083	-0.041	25.603	0.003	0.003	0.000	0.000	0.000	0.000
247	A	254	MET	0	-0.019	-0.004	21.015	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.071	0.045	17.949	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	256	THR	0	-0.075	-0.052	16.648	0.032	0.032	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.000	-0.002	11.645	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.011	-0.003	10.844	0.061	0.061	0.000	0.000	0.000	0.000
252	A	259	LEU	0	-0.080	-0.031	9.611	0.127	0.127	0.000	0.000	0.000	0.000
253	A	260	PRO	0	0.000	-0.007	7.329	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.009	-0.012	10.181	0.103	0.103	0.000	0.000	0.000	0.000
255	A	262	SER	0	-0.071	-0.055	12.442	-0.056	-0.056	0.000	0.000	0.000	0.000
256	A	263	GLY	0	0.054	0.040	15.962	0.025	0.025	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.942	-0.972	16.795	-0.139	-0.139	0.000	0.000	0.000	0.000
258	A	265	TRP	0	-0.011	-0.025	9.762	0.048	0.048	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.007	0.005	15.661	0.038	0.038	0.000	0.000	0.000	0.000
260	A	267	THR	0	-0.024	-0.021	15.679	0.008	0.008	0.000	0.000	0.000	0.000
261	A	268	GLN	0	0.024	0.009	18.764	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.839	0.887	20.961	0.101	0.101	0.000	0.000	0.000	0.000
263	A	270	GLU	-1	-0.838	-0.915	20.137	-0.203	-0.203	0.000	0.000	0.000	0.000
264	A	271	ALA	0	0.032	0.018	18.319	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.049	-0.018	15.311	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.010	0.005	15.316	-0.060	-0.060	0.000	0.000	0.000	0.000
267	A	274	PHE	0	-0.001	0.004	12.944	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	275	GLU	-1	-0.713	-0.821	11.874	-0.207	-0.207	0.000	0.000	0.000	0.000
269	A	276	GLN	0	-0.020	-0.019	10.453	-0.148	-0.148	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.009	-0.012	10.300	-0.232	-0.232	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.018	0.023	8.650	-0.233	-0.233	0.000	0.000	0.000	0.000
272	A	279	VAL	0	-0.034	-0.014	4.862	-0.551	-0.551	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.032	0.024	6.456	-0.250	-0.250	0.000	0.000	0.000	0.000
274	A	281	ALA	0	-0.011	-0.005	4.134	0.301	0.371	-0.001	-0.008	-0.061	0.000
275	A	282	GLU	-1	-0.866	-0.927	1.836	-21.694	-22.565	13.990	-6.359	-6.760	-0.070
276	A	283	THR	0	0.001	-0.010	5.376	0.736	0.765	-0.001	0.000	-0.027	0.000
277	A	284	GLU	-1	-0.866	-0.930	7.554	-0.453	-0.453	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.026	-0.029	2.632	0.144	0.485	0.691	-0.176	-0.856	0.001
279	A	286	GLN	0	0.011	-0.002	6.761	0.642	0.642	0.000	0.000	0.000	0.000
280	A	287	ALA	0	0.043	0.026	8.781	0.192	0.192	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.037	-0.016	9.136	0.127	0.127	0.000	0.000	0.000	0.000
282	A	289	LEU	0	-0.015	-0.019	7.600	0.112	0.112	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.026	0.022	11.686	0.051	0.051	0.000	0.000	0.000	0.000
284	A	291	ARG	1	0.915	0.953	14.159	0.153	0.153	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.877	-0.922	14.559	0.057	0.057	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.839	0.916	16.572	0.084	0.084	0.000	0.000	0.000	0.000
287	A	294	VAL	0	-0.039	-0.008	12.988	0.037	0.037	0.000	0.000	0.000	0.000
288	A	295	GLU	-1	-0.838	-0.889	14.463	-0.042	-0.042	0.000	0.000	0.000	0.000
289	A	296	ALA	0	-0.026	0.001	13.648	0.048	0.048	0.000	0.000	0.000	0.000
290	A	297	ALA	0	-0.019	-0.017	13.885	0.013	0.013	0.000	0.000	0.000	0.000
291	A	298	ARG	1	0.757	0.857	14.254	0.020	0.020	0.000	0.000	0.000	0.000
292	A	299	ARG	1	0.794	0.896	12.546	-0.507	-0.507	0.000	0.000	0.000	0.000
293	A	300	ALA	0	0.042	0.029	15.464	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	301	MET	0	0.066	0.022	14.917	0.063	0.063	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.016	0.010	15.989	0.048	0.048	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.020	-0.015	18.607	0.009	0.009	0.000	0.000	0.000	0.000
297	A	304	TYR	0	0.066	0.029	20.528	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	305	PRO	0	-0.016	-0.012	23.154	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	306	GLN	0	-0.030	-0.016	25.426	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	307	GLN	0	-0.012	-0.026	28.862	0.004	0.004	0.000	0.000	0.000	0.000
301	A	308	LEU	0	-0.013	0.008	26.970	0.005	0.005	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.009	-0.003	30.342	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.081	-0.070	31.368	0.014	0.014	0.000	0.000	0.000	0.000
304	A	311	ASN	0	0.033	0.017	33.409	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	312	TRP	0	-0.015	-0.010	30.567	0.006	0.006	0.000	0.000	0.000	0.000
306	A	313	TRP	0	-0.053	-0.028	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.808	-0.894	36.753	0.077	0.077	0.000	0.000	0.000	0.000
308	A	315	ASP	-1	-0.829	-0.914	36.312	0.064	0.064	0.000	0.000	0.000	0.000
309	A	316	VAL	0	-0.073	-0.024	33.112	0.002	0.002	0.000	0.000	0.000	0.000
310	A	317	THR	0	-0.046	-0.023	32.516	0.011	0.011	0.000	0.000	0.000	0.000
311	A	318	VAL	0	0.001	0.002	29.847	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	319	GLU	-1	-0.823	-0.883	31.038	0.114	0.114	0.000	0.000	0.000	0.000
313	A	320	ILE	0	0.007	-0.009	27.308	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.822	0.883	29.779	-0.100	-0.100	0.000	0.000	0.000	0.000
315	A	322	PHE	0	0.057	0.023	23.717	0.002	0.002	0.000	0.000	0.000	0.000
316	A	323	TRP	0	-0.025	-0.005	26.410	0.011	0.011	0.000	0.000	0.000	0.000
317	A	324	LEU	0	-0.033	-0.008	21.044	0.001	0.001	0.000	0.000	0.000	0.000
318	A	325	PRO	0	0.063	0.032	21.473	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	326	ALA	0	-0.002	-0.012	21.909	0.035	0.035	0.000	0.000	0.000	0.000
320	A	327	GLY	0	-0.044	-0.018	18.195	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	SER	0	-0.006	0.001	16.757	0.065	0.065	0.000	0.000	0.000	0.000
322	A	329	PHE	0	-0.048	-0.024	14.742	0.013	0.013	0.000	0.000	0.000	0.000
323	A	330	ALA	0	0.102	0.044	18.303	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	331	THR	0	0.008	-0.011	15.955	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.060	-0.045	14.676	0.015	0.015	0.000	0.000	0.000	0.000
326	A	333	VAL	0	0.019	0.033	16.792	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	334	VAL	0	0.017	-0.008	20.397	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	335	ARG	1	0.817	0.927	11.076	-0.395	-0.395	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.765	-0.897	17.208	0.168	0.168	0.000	0.000	0.000	0.000
330	A	337	LEU	0	-0.021	0.010	19.949	-0.028	-0.028	0.000	0.000	0.000	0.000
331	A	338	ILE	0	0.011	0.011	21.592	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	339	ASN	0	-0.080	-0.038	18.617	0.042	0.042	0.000	0.000	0.000	0.000
333	A	340	THR	0	0.046	0.006	18.048	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	341	THR	0	-0.035	-0.002	15.697	-0.003	-0.003	0.000	0.000	0.000	0.000

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