FMO DATABASE

FMODB ID: M9N9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4859843.76777
FMO2-HF: Nuclear repulsion	4729569.783311
FMO2-HF: Total energy	-130273.984459
FMO2-MP2: Total energy	-130646.986535

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.
-14.439	-4.872	14.394	-7.181	-16.779	-0.032

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 : 0.014 / q_NPA : 0.032

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	-0.001	-0.012	2.468	0.509	3.483	0.912	-1.338	-2.548	0.003
4	A	4	LEU	0	-0.027	0.007	4.948	-0.518	-0.482	-0.001	-0.008	-0.027	0.000
5	A	5	CYS	0	-0.031	-0.011	8.755	0.179	0.179	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.038	-0.008	10.515	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.026	-0.015	14.107	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.097	-0.052	13.384	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.931	0.973	16.724	0.080	0.080	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.830	-0.923	19.073	-0.172	-0.172	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.024	-0.017	20.009	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.728	-0.843	16.729	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.004	0.019	15.057	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.064	0.026	15.160	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.023	0.001	15.479	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.045	0.000	10.215	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.900	-0.942	11.140	-0.613	-0.613	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.059	-0.029	12.687	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.039	-0.027	11.967	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.022	0.000	7.053	-0.231	-0.231	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.914	0.960	8.990	0.301	0.301	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.882	-0.925	10.716	-0.627	-0.627	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.013	-0.013	5.527	0.087	0.087	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.016	-0.002	4.980	-0.287	-0.215	-0.001	-0.004	-0.067	0.000
25	A	25	TYR	0	-0.029	-0.021	2.345	-3.984	-1.873	3.146	-1.340	-3.917	-0.016
26	A	26	ASP	-1	-0.855	-0.924	3.751	-1.082	-0.238	0.001	-0.214	-0.631	0.000
27	A	27	ILE	0	-0.022	-0.006	5.624	0.330	0.330	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.933	0.985	7.308	0.275	0.275	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.024	-0.013	10.171	0.119	0.119	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.006	-0.002	12.500	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.034	0.036	15.486	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.853	-0.941	17.681	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.008	0.005	17.392	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.002	15.489	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.008	-0.004	18.572	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.043	0.028	22.005	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.919	0.942	20.953	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.776	-0.873	20.142	0.116	0.116	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.027	0.003	18.537	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.022	0.028	16.180	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.773	-0.898	15.326	0.293	0.293	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.086	-0.027	15.089	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.006	0.005	10.866	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.008	-0.006	10.963	0.145	0.145	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.005	0.012	9.807	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.030	-0.037	6.491	-0.411	-0.411	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.760	-0.855	2.807	1.035	2.360	3.369	-2.095	-2.599	-0.012
48	A	48	ALA	0	0.029	0.009	3.576	-1.080	-0.463	0.352	-0.225	-0.744	0.001
49	A	49	VAL	0	-0.021	0.005	5.269	-0.975	-0.972	-0.001	-0.013	0.011	0.000
50	A	50	ILE	0	-0.009	-0.005	6.682	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.005	0.006	10.114	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.834	0.881	13.856	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.058	0.027	16.964	0.020	0.020	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.026	-0.030	20.563	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.066	0.013	16.940	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.057	0.016	18.265	0.025	0.025	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.038	0.041	16.122	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.012	-0.004	18.080	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.931	0.951	20.010	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.027	-0.010	20.735	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.004	-0.018	17.724	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.012	0.011	15.235	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.739	-0.843	16.252	0.273	0.273	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.062	-0.019	16.426	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.020	-0.019	12.555	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.902	0.965	13.085	-0.349	-0.349	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.771	0.875	14.856	-0.210	-0.210	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.059	-0.028	13.507	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.029	0.000	11.884	0.055	0.055	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.037	-0.009	8.096	0.222	0.222	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.836	0.904	4.955	-2.741	-2.741	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.005	-0.002	2.414	-2.191	-1.176	1.253	-0.524	-1.744	-0.007
73	A	73	ILE	0	-0.007	-0.004	6.644	0.247	0.247	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.015	0.004	6.707	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.028	-0.016	10.825	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.825	0.919	13.008	0.079	0.079	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.028	-0.041	14.743	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.057	0.044	17.729	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	0.003	20.322	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.063	0.015	17.724	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.809	-0.896	20.063	0.075	0.075	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.072	-0.015	17.408	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.003	-0.010	15.316	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.860	-0.930	19.300	0.135	0.135	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.833	0.880	17.868	-0.067	-0.067	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.794	-0.870	18.655	0.120	0.120	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.001	-0.037	19.921	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.002	-0.014	15.084	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.806	0.885	15.620	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.932	-0.952	17.391	0.165	0.165	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.070	-0.030	15.935	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.007	-0.008	14.778	0.047	0.047	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.039	-0.026	10.264	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.032	0.004	7.417	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	95	MET	0	0.019	-0.002	8.981	0.139	0.139	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.001	0.001	10.044	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.019	-0.005	11.971	0.052	0.052	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.035	0.019	14.036	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.004	-0.005	16.334	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.871	0.932	18.966	0.107	0.107	0.000	0.000	0.000	0.000
101	A	101	TYR	0	0.061	0.039	19.124	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.019	0.005	20.706	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.019	-0.002	23.864	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.004	-0.026	27.031	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.002	0.024	25.907	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.009	0.013	25.762	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.010	-0.001	29.469	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.834	-0.919	31.602	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.024	0.022	30.572	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.043	0.007	33.387	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.005	0.000	35.625	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.033	-0.029	35.890	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.014	-0.032	35.107	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.033	0.021	39.032	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.011	-0.008	41.304	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.063	-0.025	39.608	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.009	0.010	42.739	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.007	-0.010	45.452	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.850	0.924	46.739	0.034	0.034	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.882	0.948	47.983	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.054	0.036	43.873	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.058	0.056	43.244	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	TYR	0	0.005	-0.020	45.044	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.013	-0.012	48.577	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.009	-0.030	45.029	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.033	-0.008	46.672	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.772	0.873	47.708	0.025	0.025	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.002	-0.009	49.647	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.033	0.022	46.880	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.913	0.964	48.857	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.933	0.960	51.830	0.031	0.031	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.014	0.012	54.106	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.015	-0.012	52.975	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.941	0.990	56.241	0.020	0.020	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.072	0.031	56.782	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.785	-0.889	56.519	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.031	-0.002	57.724	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.011	0.014	50.318	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.017	0.003	52.841	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	0.017	53.852	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.021	-0.016	51.438	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.910	0.959	50.998	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.799	-0.917	49.872	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.070	0.027	44.127	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.874	0.941	47.496	0.031	0.031	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.085	-0.038	49.159	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.082	-0.031	48.156	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.040	0.033	47.864	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.055	-0.033	42.154	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.075	0.041	43.275	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.048	-0.027	36.845	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.023	0.021	38.117	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.061	0.020	34.935	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.002	0.015	34.480	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.069	0.027	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.847	0.900	23.640	0.089	0.089	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.023	0.017	27.345	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.065	0.029	30.514	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.905	0.962	30.873	0.046	0.046	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.013	0.012	30.058	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.035	0.008	33.262	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.002	0.003	35.484	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.032	0.020	33.214	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.012	0.003	33.291	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.003	-0.017	37.744	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.024	0.028	40.876	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.009	0.009	40.638	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.115	-0.056	41.040	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.005	-0.013	43.610	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.048	-0.015	44.274	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.018	0.008	45.901	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.044	-0.016	40.986	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.007	0.004	44.224	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.009	40.911	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.893	-0.951	39.775	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.858	-0.952	34.883	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.004	0.019	35.240	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.052	-0.022	32.552	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.816	-0.890	37.362	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.074	-0.039	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.857	0.903	37.468	0.022	0.022	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.026	-0.005	36.636	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.026	-0.030	36.870	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.837	-0.915	39.340	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.957	-0.968	41.283	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.090	-0.081	35.393	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	CYS	0	-0.020	-0.007	40.541	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.007	0.016	42.530	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.020	-0.019	39.414	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.027	-0.007	43.189	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.006	0.005	44.419	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.060	0.013	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.791	-0.889	45.226	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.797	-0.878	48.526	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.004	0.001	43.393	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.064	-0.016	45.475	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.885	-0.947	48.420	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.829	0.902	50.009	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.025	-0.023	46.433	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.852	-0.918	48.348	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.018	-0.010	42.650	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.022	0.020	41.408	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.017	-0.015	36.255	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.005	0.005	35.256	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.042	-0.030	32.554	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.046	0.041	31.898	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.011	-0.008	29.313	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.007	-0.011	30.257	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.014	0.004	30.923	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.917	0.940	27.828	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.909	-0.958	33.892	0.022	0.022	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.036	-0.016	36.713	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.016	0.008	37.354	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.026	-0.008	37.674	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.026	0.011	37.685	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.019	-0.008	40.179	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.043	0.021	42.291	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.773	0.812	44.923	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.844	-0.917	48.366	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.017	0.012	42.232	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.031	0.000	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.799	0.894	48.428	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.804	0.877	49.663	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.036	0.019	46.017	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.840	0.921	50.423	0.020	0.020	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.837	-0.909	51.876	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.042	-0.013	52.554	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.066	-0.022	48.552	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.041	-0.016	43.548	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.004	0.008	41.460	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.018	-0.006	36.721	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.026	-0.003	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.003	0.001	31.692	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.032	0.040	30.634	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.869	0.901	24.939	0.012	0.012	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.066	0.047	31.678	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.027	-0.027	31.656	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.050	-0.014	32.779	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.050	-0.034	36.391	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.761	-0.872	39.525	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.008	-0.018	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.847	-0.899	41.892	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.004	0.009	45.431	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.014	-0.013	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.009	0.005	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.793	-0.866	46.843	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.010	0.016	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.012	0.007	46.055	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.831	-0.902	49.364	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.067	-0.057	52.122	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.036	-0.012	52.914	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.804	0.909	50.729	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.006	0.005	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.031	0.008	49.539	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.038	-0.029	46.583	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.049	0.011	38.365	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.016	0.014	39.527	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	CYS	0	-0.052	-0.013	35.834	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.699	-0.815	29.603	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.032	-0.006	29.605	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.007	-0.008	32.282	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.824	-0.905	33.347	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.060	0.033	33.408	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.818	-0.900	28.837	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.004	0.002	28.584	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.016	-0.012	30.120	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.021	-0.005	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.007	-0.002	28.999	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.048	-0.024	27.796	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.803	0.910	28.653	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.850	-0.914	31.661	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.034	-0.031	34.714	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.925	-0.954	37.827	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.044	-0.019	40.744	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.072	-0.035	38.289	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.854	0.927	42.814	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.012	-0.016	38.629	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.965	-0.989	37.320	0.011	0.011	0.000	0.000	0.000	0.000
279	A	279	ASN	0	-0.001	0.007	37.877	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.031	0.005	40.978	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.023	0.012	41.934	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.002	-0.020	35.283	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.781	-0.863	40.873	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.914	0.925	43.639	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.055	-0.026	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.024	-0.009	40.590	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.911	-0.954	43.142	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.064	-0.031	45.808	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.006	0.027	42.343	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.094	-0.057	44.681	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.756	0.850	45.268	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.021	0.029	41.545	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.037	-0.027	39.446	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.047	0.005	35.198	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.058	-0.055	32.088	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.001	-0.007	29.451	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.047	-0.031	25.906	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.046	-0.033	26.146	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.009	0.000	27.170	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.050	-0.044	22.186	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.020	-0.019	22.008	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.059	0.035	24.188	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.839	-0.929	22.035	-0.166	-0.166	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.784	-0.865	20.705	-0.227	-0.227	0.000	0.000	0.000	0.000
305	A	305	ALA	0	-0.033	-0.010	20.361	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.028	0.002	17.187	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.801	0.873	16.524	0.234	0.234	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.019	-0.034	15.543	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.067	-0.028	15.271	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.016	0.016	11.198	0.022	0.022	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.774	-0.874	10.942	-0.368	-0.368	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.007	-0.002	11.093	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.031	-0.029	9.926	0.028	0.028	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.063	-0.052	6.650	0.020	0.020	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.025	0.004	6.519	-0.404	-0.404	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.015	-0.020	8.049	-0.093	-0.093	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.037	-0.025	2.535	-1.191	-1.128	3.885	-0.772	-3.175	0.003
318	A	318	LYS	1	0.858	0.953	3.667	-0.604	-0.124	0.009	-0.212	-0.278	-0.001
319	A	319	ASP	-1	-0.733	-0.853	5.401	-0.270	-0.270	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.052	-0.022	5.796	0.157	0.157	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.044	-0.021	2.306	-0.057	-0.116	1.470	-0.419	-0.992	-0.003
322	A	322	GLU	-1	-0.946	-0.972	4.432	-0.226	-0.140	0.000	-0.017	-0.068	0.000
323	A	323	THR	0	-0.086	-0.057	7.654	0.209	0.209	0.000	0.000	0.000	0.000
324	A	324	GLY	0	-0.003	0.014	8.523	0.095	0.095	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.884	-0.951	9.553	0.042	0.042	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.071	-0.005	10.004	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.021	-0.007	12.023	0.059	0.059	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.049	-0.059	13.283	0.044	0.044	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.918	0.966	11.721	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.028	-0.019	13.520	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.837	0.926	15.477	0.035	0.035	0.000	0.000	0.000	0.000

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