FMO DATABASE

FMODB ID: 43ZNN

Calculation Name: 1W9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W9Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YWN5

Base Structure: X-ray

Registration Date: 2023-06-20

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3056310.159063
FMO2-HF: Nuclear repulsion	2958414.227506
FMO2-HF: Total energy	-97895.931557
FMO2-MP2: Total energy	-98178.535927

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-36.302	-38.279	21.157	-9.576	-9.601	0.057

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.018

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	29	PRO	0	0.006	0.016	2.538	-2.330	0.698	0.243	-1.619	-1.651	-0.005
4	A	30	SER	0	0.024	0.013	5.650	-0.611	-0.611	0.000	0.000	0.000	0.000
5	A	31	ASN	0	-0.008	-0.030	8.171	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	32	VAL	0	0.000	0.017	7.986	0.267	0.267	0.000	0.000	0.000	0.000
7	A	33	LYS	1	0.931	0.953	8.901	0.301	0.301	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.016	0.028	4.828	0.125	0.125	0.000	0.000	0.000	0.000
9	A	35	SER	0	-0.025	-0.039	7.683	0.157	0.157	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.821	0.869	8.396	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.049	0.025	8.672	-0.094	-0.094	0.000	0.000	0.000	0.000
12	A	38	GLU	-1	-0.836	-0.890	4.031	0.041	0.166	0.000	-0.030	-0.095	0.000
13	A	39	VAL	0	0.014	-0.004	4.918	-0.794	-0.698	-0.001	-0.003	-0.091	0.000
14	A	40	GLU	-1	-0.831	-0.902	7.542	0.128	0.128	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.867	0.932	1.885	-31.456	-36.451	16.329	-5.893	-5.441	0.071
16	A	42	ILE	0	-0.067	-0.034	2.030	-1.960	-2.188	4.587	-2.028	-2.331	-0.009
17	A	43	ALA	0	-0.032	-0.012	5.134	0.040	0.037	-0.001	-0.003	0.008	0.000
18	A	44	VAL	0	0.029	0.025	8.840	0.132	0.132	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.061	-0.065	11.116	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	46	LYS	1	0.948	0.941	13.422	0.147	0.147	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.799	0.894	15.386	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.708	-0.820	11.975	0.043	0.043	0.000	0.000	0.000	0.000
23	A	49	MET	0	-0.020	-0.014	15.776	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.056	-0.010	18.674	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.781	-0.900	18.122	0.150	0.150	0.000	0.000	0.000	0.000
26	A	52	GLU	-1	-0.948	-0.962	18.010	0.024	0.024	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.043	-0.030	21.367	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	54	ALA	0	-0.027	0.014	23.273	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	55	GLN	0	0.002	-0.011	25.015	0.000	0.000	0.000	0.000	0.000	0.000
30	A	56	CYS	0	-0.043	-0.036	28.120	0.000	0.000	0.000	0.000	0.000	0.000
31	A	57	ASN	0	-0.007	0.002	25.902	0.002	0.002	0.000	0.000	0.000	0.000
32	A	58	LEU	0	0.025	0.027	27.227	0.001	0.001	0.000	0.000	0.000	0.000
33	A	59	PRO	0	-0.009	-0.007	26.614	0.002	0.002	0.000	0.000	0.000	0.000
34	A	60	THR	0	-0.043	-0.030	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	61	ILE	0	0.005	0.016	24.561	0.004	0.004	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.747	-0.865	28.658	0.018	0.018	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.021	-0.006	32.181	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	64	ILE	0	0.024	-0.003	34.633	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	65	THR	0	-0.008	-0.002	29.346	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	66	ARG	1	0.848	0.912	29.411	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	67	GLU	-1	-0.898	-0.932	31.544	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	68	HIS	0	-0.022	-0.013	32.429	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	69	THR	0	0.037	0.025	27.983	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	70	PHE	0	0.026	-0.001	28.788	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	71	ASN	0	-0.019	-0.017	29.207	0.001	0.001	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.022	0.004	26.018	0.006	0.006	0.000	0.000	0.000	0.000
47	A	73	ASP	-1	-0.888	-0.918	24.078	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	74	VAL	0	0.083	0.020	21.836	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	75	ILE	0	-0.002	0.008	18.834	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	76	ARG	1	0.845	0.925	23.070	0.084	0.084	0.000	0.000	0.000	0.000
51	A	77	PHE	0	-0.009	-0.009	26.326	0.003	0.003	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.005	0.005	25.047	0.003	0.003	0.000	0.000	0.000	0.000
53	A	79	ALA	0	-0.018	-0.008	26.075	0.001	0.001	0.000	0.000	0.000	0.000
54	A	80	TRP	0	-0.021	-0.025	27.898	0.004	0.004	0.000	0.000	0.000	0.000
55	A	81	LEU	0	-0.003	0.009	30.699	0.003	0.003	0.000	0.000	0.000	0.000
56	A	82	PHE	0	0.021	0.004	31.526	0.004	0.004	0.000	0.000	0.000	0.000
57	A	83	LEU	0	-0.014	-0.013	31.546	0.001	0.001	0.000	0.000	0.000	0.000
58	A	84	MET	0	-0.015	0.012	34.673	0.001	0.001	0.000	0.000	0.000	0.000
59	A	85	ASN	0	-0.083	-0.038	35.746	0.006	0.006	0.000	0.000	0.000	0.000
60	A	86	GLY	0	0.068	0.031	37.261	0.000	0.000	0.000	0.000	0.000	0.000
61	A	87	GLN	0	0.003	-0.011	36.288	0.001	0.001	0.000	0.000	0.000	0.000
62	A	88	LYS	1	0.914	0.979	36.617	0.053	0.053	0.000	0.000	0.000	0.000
63	A	89	LEU	0	0.010	-0.008	40.863	0.003	0.003	0.000	0.000	0.000	0.000
64	A	90	MET	0	-0.015	0.035	39.572	0.000	0.000	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.053	-0.028	43.097	0.002	0.002	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.045	-0.028	45.123	0.000	0.000	0.000	0.000	0.000	0.000
67	A	93	ASN	0	-0.040	-0.023	43.869	0.001	0.001	0.000	0.000	0.000	0.000
68	A	94	ASN	0	0.036	-0.009	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	95	VAL	0	-0.036	-0.018	42.722	0.003	0.003	0.000	0.000	0.000	0.000
70	A	96	ALA	0	0.036	0.008	38.493	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.027	0.008	39.895	0.002	0.002	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.831	0.929	32.870	0.035	0.035	0.000	0.000	0.000	0.000
73	A	99	MET	0	-0.002	0.020	36.984	0.004	0.004	0.000	0.000	0.000	0.000
74	A	100	GLY	0	-0.021	0.002	36.687	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	101	MET	0	0.001	-0.003	35.786	0.002	0.002	0.000	0.000	0.000	0.000
76	A	102	GLN	0	-0.002	0.000	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	103	TYR	0	-0.013	-0.029	42.173	0.000	0.000	0.000	0.000	0.000	0.000
78	A	104	ALA	0	0.041	0.027	41.701	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	105	THR	0	0.022	0.017	42.178	0.002	0.002	0.000	0.000	0.000	0.000
80	A	106	ASN	0	0.035	0.013	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.048	0.011	46.776	0.000	0.000	0.000	0.000	0.000	0.000
82	A	108	ALA	0	-0.055	-0.002	48.660	0.000	0.000	0.000	0.000	0.000	0.000
83	A	109	GLY	0	0.003	0.007	45.514	0.002	0.002	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.075	-0.039	45.530	0.003	0.003	0.000	0.000	0.000	0.000
85	A	111	ASN	0	0.009	-0.001	42.058	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	112	VAL	0	-0.021	-0.010	46.009	0.002	0.002	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.894	0.935	45.902	0.009	0.009	0.000	0.000	0.000	0.000
88	A	114	ILE	0	-0.047	0.003	42.055	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.040	-0.010	46.458	0.003	0.003	0.000	0.000	0.000	0.000
90	A	116	TYR	0	-0.029	-0.043	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	117	VAL	0	-0.002	0.004	46.431	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	THR	0	-0.013	-0.013	46.553	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	119	SER	0	0.013	0.012	47.556	0.001	0.001	0.000	0.000	0.000	0.000
94	A	120	ASN	0	0.015	0.000	47.567	0.000	0.000	0.000	0.000	0.000	0.000
95	A	121	ASN	0	-0.022	-0.020	47.262	0.001	0.001	0.000	0.000	0.000	0.000
96	A	122	VAL	0	0.014	0.024	42.029	0.001	0.001	0.000	0.000	0.000	0.000
97	A	123	VAL	0	-0.002	-0.011	42.350	0.000	0.000	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.799	0.907	42.204	0.043	0.043	0.000	0.000	0.000	0.000
99	A	125	LEU	0	0.017	0.000	42.597	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.020	0.002	43.760	0.003	0.003	0.000	0.000	0.000	0.000
101	A	127	HIS	0	-0.019	-0.008	44.974	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	128	ILE	0	0.024	0.014	45.580	0.002	0.002	0.000	0.000	0.000	0.000
103	A	129	ALA	0	0.027	0.020	48.878	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ALA	0	0.016	0.008	50.118	0.000	0.000	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.007	0.002	50.367	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.018	-0.030	52.623	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.006	0.016	49.847	0.000	0.000	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.023	-0.010	51.777	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	ASN	0	-0.022	-0.022	51.866	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	PRO	0	0.039	0.037	51.917	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	TYR	0	0.027	0.012	48.176	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	138	SER	0	-0.009	-0.021	50.580	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	ASN	0	-0.045	-0.038	49.919	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	140	LYS	1	0.871	0.979	49.907	0.040	0.040	0.000	0.000	0.000	0.000
115	A	141	GLY	0	0.089	0.044	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.021	-0.032	43.580	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	143	GLY	0	0.001	-0.005	44.531	0.001	0.001	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.032	-0.003	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	145	PHE	0	0.006	-0.007	44.471	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	ILE	0	0.005	0.009	42.520	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	THR	0	0.023	-0.016	46.706	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	TYR	0	-0.018	-0.026	49.561	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.838	-0.883	50.974	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	150	HIS	0	-0.006	-0.014	53.519	0.002	0.002	0.000	0.000	0.000	0.000
125	A	151	ASN	0	0.019	0.012	53.875	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.003	-0.024	50.951	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	ILE	0	-0.026	0.000	54.397	0.001	0.001	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.006	0.001	57.253	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	ASN	0	-0.035	-0.011	58.931	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	GLN	0	-0.041	-0.024	59.544	0.002	0.002	0.000	0.000	0.000	0.000
131	A	157	ILE	0	-0.008	-0.005	58.435	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.820	-0.881	55.941	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	159	THR	0	0.029	-0.002	55.877	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	160	GLY	0	0.008	0.001	54.116	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	LYS	1	0.814	0.919	52.090	0.032	0.032	0.000	0.000	0.000	0.000
136	A	162	VAL	0	0.025	0.009	46.449	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	CYS	0	-0.064	0.003	49.489	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	VAL	0	0.015	0.000	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	165	LEU	0	-0.016	-0.007	47.862	0.000	0.000	0.000	0.000	0.000	0.000
140	A	166	PHE	0	0.019	0.007	44.021	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	ILE	0	-0.007	-0.006	47.377	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	THR	0	-0.017	-0.016	46.713	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	169	SER	0	-0.012	-0.022	48.714	0.003	0.003	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.028	-0.017	48.679	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	171	SER	0	-0.002	0.013	49.907	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	172	THR	0	0.036	0.024	46.165	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	THR	0	-0.025	-0.038	46.142	0.004	0.004	0.000	0.000	0.000	0.000
148	A	174	ALA	0	-0.055	-0.027	48.287	0.002	0.002	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.066	-0.032	50.030	0.002	0.002	0.000	0.000	0.000	0.000
150	A	176	SER	0	0.002	-0.008	52.859	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	THR	0	-0.084	-0.072	55.777	0.002	0.002	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.013	-0.002	55.276	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.026	-0.002	54.742	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	PHE	0	0.007	0.024	51.686	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.044	0.019	51.898	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	TYR	0	0.030	0.006	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	SER	0	0.008	0.010	48.272	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	184	ALA	0	0.007	0.005	49.563	0.000	0.000	0.000	0.000	0.000	0.000
159	A	185	CYS	0	0.004	0.008	48.267	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	186	SER	0	0.015	-0.016	50.613	0.000	0.000	0.000	0.000	0.000	0.000
161	A	187	VAL	0	-0.020	0.007	46.253	0.000	0.000	0.000	0.000	0.000	0.000
162	A	188	PRO	0	0.015	0.001	49.567	0.002	0.002	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.006	0.012	47.371	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	190	GLU	-1	-0.837	-0.947	47.676	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.867	-0.939	46.529	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	192	TRP	0	-0.077	-0.037	42.157	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.778	-0.906	38.399	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	194	PHE	0	0.000	0.002	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	195	ASN	0	0.008	0.003	33.717	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	196	MET	0	-0.040	0.004	36.592	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.031	-0.006	38.963	0.002	0.002	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.828	0.913	35.328	0.101	0.101	0.000	0.000	0.000	0.000
173	A	199	LEU	0	0.019	0.010	38.864	0.004	0.004	0.000	0.000	0.000	0.000
174	A	200	THR	0	-0.026	-0.038	38.287	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	201	ALA	0	0.034	-0.002	38.673	0.005	0.005	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.838	-0.887	35.449	-0.111	-0.111	0.000	0.000	0.000	0.000
177	A	203	THR	0	-0.022	-0.011	37.761	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	SER	0	0.003	0.002	39.965	0.006	0.006	0.000	0.000	0.000	0.000
179	A	205	CYS	0	0.032	0.033	43.462	0.001	0.001	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.057	0.037	45.955	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.040	0.042	46.703	0.000	0.000	0.000	0.000	0.000	0.000
182	A	208	LEU	0	0.035	0.000	42.112	0.002	0.002	0.000	0.000	0.000	0.000
183	A	209	THR	0	-0.015	-0.005	46.203	0.000	0.000	0.000	0.000	0.000	0.000
184	A	210	ALA	0	0.003	0.000	49.106	0.001	0.001	0.000	0.000	0.000	0.000
185	A	211	MET	0	0.021	0.006	47.737	0.003	0.003	0.000	0.000	0.000	0.000
186	A	212	THR	0	-0.028	-0.025	47.189	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.020	-0.011	49.187	0.000	0.000	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.007	0.000	52.220	0.002	0.002	0.000	0.000	0.000	0.000
189	A	215	VAL	0	0.012	0.005	47.984	0.002	0.002	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.052	-0.040	49.625	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.038	-0.008	52.941	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.026	0.009	52.150	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	VAL	0	0.066	0.029	55.157	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	220	PRO	0	0.002	-0.017	52.108	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	221	GLY	0	-0.002	0.000	50.556	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	222	GLU	-1	-0.757	-0.846	50.437	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.797	0.915	49.006	0.054	0.054	0.000	0.000	0.000	0.000
198	A	224	THR	0	0.022	0.004	44.685	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.932	0.964	36.623	0.093	0.093	0.000	0.000	0.000	0.000
200	A	226	PRO	0	-0.009	-0.005	43.550	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	VAL	0	-0.003	-0.005	41.327	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.006	0.004	43.154	0.004	0.004	0.000	0.000	0.000	0.000
203	A	229	LEU	0	-0.034	-0.013	42.995	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.061	-0.079	39.846	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	VAL	0	0.028	-0.005	42.173	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	ASP	-1	-0.886	-0.907	40.666	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.023	0.004	42.546	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	PRO	0	0.017	0.008	45.236	0.001	0.001	0.000	0.000	0.000	0.000
209	A	235	GLY	0	-0.003	-0.005	48.048	0.002	0.002	0.000	0.000	0.000	0.000
210	A	236	VAL	0	-0.015	-0.009	48.163	0.002	0.002	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.015	-0.003	49.597	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	238	VAL	0	-0.035	-0.010	47.730	0.002	0.002	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.022	-0.002	50.447	0.001	0.001	0.000	0.000	0.000	0.000
214	A	240	THR	0	-0.040	-0.051	50.588	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	241	SER	0	-0.037	-0.019	53.134	0.001	0.001	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.049	0.023	55.648	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.005	0.009	56.279	0.000	0.000	0.000	0.000	0.000	0.000
218	A	244	SER	0	-0.015	-0.014	56.615	0.002	0.002	0.000	0.000	0.000	0.000
219	A	245	GLY	0	-0.030	-0.002	57.913	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	SER	0	-0.033	-0.029	57.422	0.000	0.000	0.000	0.000	0.000	0.000
221	A	247	LEU	0	0.008	0.017	51.213	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	248	PRO	0	-0.019	-0.008	53.410	0.001	0.001	0.000	0.000	0.000	0.000
223	A	249	LEU	0	0.014	0.021	51.727	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	THR	0	-0.014	-0.011	53.332	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	THR	0	0.025	-0.006	53.563	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	ILE	0	0.041	0.025	49.932	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	253	PRO	0	0.032	0.023	54.204	0.001	0.001	0.000	0.000	0.000	0.000
228	A	254	ALA	0	0.041	0.030	54.602	0.000	0.000	0.000	0.000	0.000	0.000
229	A	255	VAL	0	0.001	0.001	54.676	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	THR	0	-0.047	-0.036	52.782	0.000	0.000	0.000	0.000	0.000	0.000
231	A	257	PRO	0	0.027	0.018	51.749	0.000	0.000	0.000	0.000	0.000	0.000
232	A	258	LEU	0	-0.008	0.002	47.035	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.001	0.002	43.215	0.001	0.001	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.007	-0.015	38.669	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	261	SER	0	0.017	0.002	43.310	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.062	0.047	41.178	0.001	0.001	0.000	0.000	0.000	0.000
237	A	263	TYR	0	0.005	-0.027	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	264	THR	0	-0.003	-0.002	40.543	0.002	0.002	0.000	0.000	0.000	0.000
239	A	265	LYS	1	0.866	0.926	43.737	0.035	0.035	0.000	0.000	0.000	0.000
240	A	266	GLN	0	0.019	0.019	43.488	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	267	VAL	0	0.028	0.025	43.238	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.789	-0.870	41.108	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	269	GLU	-1	-0.854	-0.935	37.700	-0.068	-0.068	0.000	0.000	0.000	0.000
244	A	270	VAL	0	-0.017	-0.002	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.003	-0.001	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	272	VAL	0	0.018	0.006	34.614	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	273	ILE	0	-0.002	0.010	35.851	0.001	0.001	0.000	0.000	0.000	0.000
248	A	274	ASN	0	0.036	0.021	35.570	0.004	0.004	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.026	-0.016	30.915	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	276	LEU	0	0.022	0.014	33.146	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	277	TYR	0	-0.048	-0.015	35.168	0.004	0.004	0.000	0.000	0.000	0.000
252	A	278	ALA	0	0.020	0.005	32.493	0.001	0.001	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.010	-0.016	28.745	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.056	-0.029	31.736	0.005	0.005	0.000	0.000	0.000	0.000
255	A	281	TYR	0	-0.034	-0.027	34.338	0.005	0.005	0.000	0.000	0.000	0.000
256	A	282	LEU	0	-0.015	0.000	29.796	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	283	PRO	0	0.007	0.019	29.188	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)