FMO DATABASE

FMODB ID: 9M8M2

Calculation Name: 1XDW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XDW

Chain ID: A

ChEMBL ID:

UniProt ID:

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4852475.367543
FMO2-HF: Nuclear repulsion	4722202.326225
FMO2-HF: Total energy	-130273.041318
FMO2-MP2: Total energy	-130646.046349

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.
-13.745	-3.671	12.741	-6.971	-15.843	-0.03

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 : 0.012 / q_NPA : 0.027

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	VAL	0	-0.014	-0.016	2.428	0.420	3.201	1.086	-1.327	-2.540	0.003
4	A	4	LEU	0	-0.017	0.011	4.683	-0.358	-0.320	-0.001	-0.012	-0.024	0.000
5	A	5	CYS	0	-0.021	-0.001	8.441	0.239	0.239	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.037	-0.006	10.636	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.007	-0.020	14.175	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.082	-0.040	13.296	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.932	0.970	16.659	0.126	0.126	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.827	-0.923	19.024	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.035	-0.030	20.444	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.748	-0.848	16.966	-0.205	-0.205	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.017	0.025	15.132	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.048	0.021	15.541	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.015	-0.002	15.715	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.039	0.007	10.430	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.905	-0.938	11.564	-0.725	-0.725	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.056	-0.030	12.896	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.060	-0.042	12.451	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.040	0.017	7.258	-0.145	-0.145	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.911	0.965	9.332	0.328	0.328	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.956	-0.982	11.264	-0.559	-0.559	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.011	-0.003	6.056	0.072	0.072	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.002	0.006	5.785	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.053	-0.040	2.211	-3.467	-1.531	2.480	-1.177	-3.239	-0.012
26	A	26	ASP	-1	-0.887	-0.946	3.319	-2.290	-1.035	0.004	-0.401	-0.858	0.000
27	A	27	ILE	0	-0.020	-0.009	5.068	0.196	0.245	-0.001	-0.014	-0.033	0.000
28	A	28	LYS	1	0.973	0.993	7.221	0.602	0.602	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.030	-0.011	10.080	0.096	0.096	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.009	0.004	12.691	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.041	0.026	15.554	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.891	-0.952	17.782	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.029	0.004	17.410	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.004	15.751	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.018	0.000	18.507	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.037	0.029	21.997	0.020	0.020	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.929	0.946	20.971	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.772	-0.877	20.171	0.075	0.075	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.002	-0.004	18.133	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.021	0.030	16.209	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.809	-0.924	15.265	0.258	0.258	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.087	-0.029	14.555	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.009	0.017	10.947	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.006	0.002	10.949	0.154	0.154	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.000	-0.004	9.741	-0.130	-0.130	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.047	-0.028	6.408	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.776	-0.860	2.723	1.575	2.742	4.017	-2.298	-2.885	-0.016
48	A	48	ALA	0	0.023	0.001	3.789	-0.613	0.027	0.183	-0.202	-0.621	0.001
49	A	49	VAL	0	-0.006	0.013	5.357	-1.029	-1.027	-0.001	-0.011	0.010	0.000
50	A	50	ILE	0	-0.034	-0.024	7.160	0.039	0.039	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.004	-0.001	10.091	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.838	0.878	13.796	0.084	0.084	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.040	0.018	16.818	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.003	-0.016	20.094	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.044	0.016	16.925	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.036	-0.001	18.851	0.020	0.020	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.026	0.031	16.394	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.042	0.015	18.269	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	LYS	1	1.008	0.997	20.200	-0.132	-0.132	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.032	-0.012	21.085	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.011	-0.023	17.863	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.000	0.010	15.373	0.049	0.049	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.795	-0.881	16.515	0.285	0.285	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.068	-0.030	16.438	0.022	0.022	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.035	-0.005	12.561	0.043	0.043	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.947	0.996	12.939	-0.360	-0.360	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.804	0.911	14.697	-0.189	-0.189	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.053	-0.031	13.081	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.027	0.005	11.632	0.039	0.039	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.056	-0.022	7.952	0.298	0.298	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.853	0.908	4.955	-3.333	-3.333	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.002	-0.007	2.390	-2.285	-1.248	1.184	-0.496	-1.725	-0.005
73	A	73	ILE	0	0.006	0.008	6.899	0.188	0.188	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.014	0.005	6.797	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.003	0.001	10.835	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.842	0.922	13.114	0.168	0.168	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.035	-0.036	14.759	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.047	0.037	17.876	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.005	20.501	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.081	0.021	17.921	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.854	-0.930	20.344	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.072	-0.020	17.548	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.005	-0.013	15.469	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.871	-0.929	19.539	0.134	0.134	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.861	0.903	18.459	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.827	-0.888	19.033	0.146	0.146	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.013	-0.039	20.255	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.005	-0.020	15.335	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.821	0.896	15.990	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.930	-0.945	17.530	0.195	0.195	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.072	-0.034	16.293	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.038	-0.033	14.665	0.053	0.053	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.033	-0.017	10.700	0.030	0.030	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.046	-0.009	7.904	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.023	0.000	9.724	0.117	0.117	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.000	0.013	10.304	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.007	-0.009	12.202	0.033	0.033	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.027	0.023	14.369	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	-0.001	16.555	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.863	0.924	19.132	0.086	0.086	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.084	0.032	19.393	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.003	-0.001	21.231	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.021	-0.004	24.264	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.008	-0.020	27.277	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.016	0.019	25.829	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.033	0.016	25.880	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.008	0.005	29.493	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.824	-0.918	31.769	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.040	0.016	30.894	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.030	-0.004	33.528	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.023	0.010	35.698	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.019	-0.021	35.954	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.004	-0.022	35.388	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.033	0.024	39.218	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.017	-0.009	41.348	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.048	-0.019	39.901	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.003	0.002	42.696	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.005	-0.001	45.478	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.894	0.937	46.856	0.039	0.039	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.881	0.945	48.176	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.042	0.030	44.406	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.059	0.061	43.522	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.009	-0.031	45.277	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.025	-0.026	48.692	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.007	-0.029	45.650	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.016	0.005	46.585	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.801	0.895	47.706	0.031	0.031	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.003	-0.006	50.017	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.019	47.049	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.921	0.958	49.045	0.033	0.033	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.908	0.953	51.892	0.039	0.039	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.005	0.012	54.059	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.026	-0.006	53.229	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.967	0.994	56.600	0.025	0.025	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.045	0.020	56.992	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.795	-0.896	56.606	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.043	0.000	58.205	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.004	0.010	50.635	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.028	-0.003	53.224	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	0.025	53.995	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.035	-0.019	51.515	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.921	0.966	51.539	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.835	-0.906	50.545	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.082	0.020	44.584	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.879	0.925	48.006	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.080	-0.035	49.430	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.101	-0.039	48.249	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.036	0.028	47.873	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.046	-0.027	42.152	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.064	0.035	43.591	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.040	-0.025	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.006	0.003	38.523	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.042	0.019	35.332	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.040	-0.011	35.267	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.079	0.040	30.949	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.876	0.917	24.328	0.082	0.082	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.024	0.012	27.103	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.075	0.043	30.496	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.887	0.951	30.568	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.014	0.012	30.372	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.027	0.007	33.542	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.006	0.002	35.732	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.031	0.019	33.692	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.009	0.003	33.518	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.002	-0.018	38.016	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.018	0.023	41.081	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.024	0.000	41.016	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.109	-0.053	41.276	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.016	-0.017	43.834	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.063	-0.010	44.731	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.027	0.016	46.204	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.031	-0.007	41.235	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.008	0.009	44.547	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.045	-0.005	41.089	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.924	-0.952	40.308	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.820	-0.930	35.356	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.007	0.016	35.689	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.045	-0.016	33.060	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.805	-0.886	37.898	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.074	-0.032	34.679	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.838	0.897	36.921	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.027	0.009	36.867	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.038	-0.021	36.934	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.875	-0.944	39.441	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.934	-0.952	41.564	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.100	-0.084	35.437	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.034	-0.016	40.656	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.010	0.023	42.608	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.043	-0.031	39.663	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.017	-0.007	43.569	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.009	0.002	44.601	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.085	0.030	42.840	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.797	-0.897	45.538	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.811	-0.882	48.658	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.005	0.004	43.637	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.074	-0.027	45.806	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.890	-0.941	48.571	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.825	0.890	50.257	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.028	-0.023	46.549	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.875	-0.927	48.557	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.012	-0.007	42.771	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.028	0.015	41.759	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.011	-0.012	36.715	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.003	0.010	35.631	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.054	-0.037	32.631	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.041	0.035	32.526	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.004	-0.008	29.843	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.028	0.004	30.687	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.002	-0.001	31.213	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.945	0.956	28.624	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.950	-0.964	34.558	0.025	0.025	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.016	-0.006	37.021	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.013	0.008	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.058	-0.024	38.194	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.037	0.012	37.902	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.046	-0.020	40.447	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.064	0.023	42.522	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.807	0.839	45.262	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.852	-0.923	48.693	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.024	0.002	42.528	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.040	0.000	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.839	0.915	48.754	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.792	0.877	49.947	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.022	0.026	46.080	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.848	0.925	50.762	0.022	0.022	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.847	-0.917	52.025	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.046	-0.017	52.531	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.068	-0.027	48.536	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.019	-0.002	43.753	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.002	0.008	41.754	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.006	-0.006	37.164	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.032	0.000	35.182	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.021	-0.010	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	0.024	31.045	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.912	0.924	25.083	0.023	0.023	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.064	0.039	31.866	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.029	-0.018	31.804	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.057	-0.019	33.098	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.058	-0.029	36.613	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.798	-0.889	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.033	-0.006	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.855	-0.915	41.987	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.007	0.012	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.020	-0.016	42.438	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.000	0.002	43.816	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.801	-0.869	46.964	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.001	0.016	48.292	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.024	-0.006	46.171	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.850	-0.905	49.507	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.044	-0.035	52.369	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.046	-0.012	53.050	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.842	0.922	50.972	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.002	0.004	45.734	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.033	0.007	49.711	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.054	-0.037	46.502	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.045	0.015	38.480	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.011	0.026	39.805	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	CYS	0	-0.028	-0.001	36.292	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.698	-0.824	29.984	-0.064	-0.064	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.008	0.009	29.888	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.017	-0.022	32.538	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.837	-0.908	33.280	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.069	0.032	33.472	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.806	-0.901	28.864	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.013	0.001	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.002	0.000	30.174	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.021	-0.003	32.944	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.004	0.008	29.198	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.048	-0.029	28.099	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.794	0.906	29.003	0.021	0.021	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.890	-0.939	31.890	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.023	-0.020	34.862	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.909	-0.942	37.773	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.030	-0.018	40.587	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.092	-0.043	38.506	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.953	0.989	42.834	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.037	-0.024	38.525	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.972	-0.991	37.266	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.009	-0.001	38.090	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.023	0.001	40.976	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.038	0.014	41.772	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.018	-0.024	35.403	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.784	-0.884	40.924	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.883	0.915	43.736	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.056	-0.024	39.824	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.015	-0.017	40.369	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.898	-0.939	42.933	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.090	-0.044	45.792	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	TYR	0	0.007	0.050	42.408	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.100	-0.065	44.987	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.761	0.845	45.679	0.021	0.021	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.037	0.033	41.525	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.042	-0.030	39.776	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.027	-0.001	35.260	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.045	-0.053	32.549	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.002	-0.007	30.089	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.058	-0.036	26.526	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.078	-0.058	26.676	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.034	0.018	27.787	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.032	-0.025	22.776	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.016	-0.007	22.619	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.044	0.016	24.073	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.828	-0.921	22.466	-0.182	-0.182	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.803	-0.878	21.251	-0.230	-0.230	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.026	-0.016	20.789	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.001	-0.005	17.486	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.833	0.892	16.799	0.233	0.233	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.040	-0.033	15.884	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.037	-0.014	15.611	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.038	0.003	11.634	0.016	0.016	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.758	-0.875	11.206	-0.374	-0.374	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.009	-0.004	11.490	-0.044	-0.044	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.024	-0.022	10.032	0.037	0.037	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.054	-0.049	6.925	-0.028	-0.028	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.039	0.011	6.964	-0.305	-0.305	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.003	-0.024	8.396	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.033	-0.016	2.662	-1.517	-0.503	1.987	-0.476	-2.526	0.001
318	A	318	LYS	1	0.920	0.988	4.044	-0.208	0.073	0.001	-0.082	-0.201	0.000
319	A	319	ASP	-1	-0.709	-0.847	5.258	-0.225	-0.187	-0.001	0.000	-0.037	0.000
320	A	320	LEU	0	-0.077	-0.031	5.873	0.161	0.161	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.054	-0.031	2.371	0.014	-0.243	1.803	-0.457	-1.089	-0.002
322	A	322	GLU	-1	-0.977	-0.987	4.229	-0.104	-0.011	0.000	-0.018	-0.075	0.000
323	A	323	THR	0	-0.067	-0.056	7.566	0.181	0.181	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.038	0.003	8.239	0.078	0.078	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.943	-1.000	9.531	0.092	0.092	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.069	0.001	10.011	-0.053	-0.053	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.020	-0.013	12.059	0.046	0.046	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.084	-0.063	13.545	0.032	0.032	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.953	1.000	11.505	-0.139	-0.139	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.037	-0.033	14.028	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.937	0.979	16.295	-0.015	-0.015	0.000	0.000	0.000	0.000

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