FMO DATABASE

FMODB ID: 942M2

Calculation Name: 4OZW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZW

Chain ID: A

ChEMBL ID:

UniProt ID: Q06749

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5432584.265255
FMO2-HF: Nuclear repulsion	5299672.343372
FMO2-HF: Total energy	-132911.921882
FMO2-MP2: Total energy	-133297.089783

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:28:ALA)

Summations of interaction energy for fragment #1(A:28: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.
-0.159	1.801	0.089	-0.86	-1.189	0

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.026

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	30	LEU	0	-0.056	-0.025	3.551	-1.538	-0.246	0.013	-0.596	-0.708	0.002
4	A	31	VAL	0	-0.022	-0.007	5.208	0.497	0.497	0.000	0.000	0.000	0.000
5	A	32	PRO	0	-0.025	-0.001	7.721	0.039	0.039	0.000	0.000	0.000	0.000
6	A	33	PRO	0	0.035	0.008	10.724	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	34	PRO	0	0.073	0.014	12.215	0.029	0.029	0.000	0.000	0.000	0.000
8	A	35	GLY	0	0.048	0.041	13.750	0.030	0.030	0.000	0.000	0.000	0.000
9	A	36	TYR	0	-0.041	-0.042	14.407	0.035	0.035	0.000	0.000	0.000	0.000
10	A	37	TYR	0	0.029	0.014	9.059	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	38	ALA	0	-0.029	0.001	15.797	0.032	0.032	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.000	0.012	19.516	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	40	VAL	0	-0.045	-0.033	21.810	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	41	GLY	0	-0.012	0.006	24.384	0.006	0.006	0.000	0.000	0.000	0.000
15	A	42	GLU	-1	-0.883	-0.948	27.514	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	43	ARG	1	0.865	0.949	31.074	0.079	0.079	0.000	0.000	0.000	0.000
17	A	44	LYS	1	1.022	1.017	33.245	0.046	0.046	0.000	0.000	0.000	0.000
18	A	45	GLY	0	-0.007	-0.024	36.529	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	46	SER	0	-0.029	-0.013	37.438	0.003	0.003	0.000	0.000	0.000	0.000
20	A	47	ALA	0	-0.002	-0.003	37.322	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	48	GLY	0	0.010	0.020	37.295	0.003	0.003	0.000	0.000	0.000	0.000
22	A	49	SER	0	0.040	0.015	37.589	0.000	0.000	0.000	0.000	0.000	0.000
23	A	50	CYS	0	-0.040	-0.011	30.240	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	51	PRO	0	-0.018	0.003	35.942	0.003	0.003	0.000	0.000	0.000	0.000
25	A	52	ALA	0	0.036	0.009	37.088	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	53	VAL	0	-0.032	-0.003	33.270	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	54	PRO	0	0.010	0.004	34.313	0.003	0.003	0.000	0.000	0.000	0.000
28	A	55	PRO	0	0.058	0.028	35.765	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	56	PRO	0	0.016	0.005	33.122	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	57	TYR	0	-0.001	-0.009	33.602	0.003	0.003	0.000	0.000	0.000	0.000
31	A	58	THR	0	0.011	-0.008	33.320	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	59	GLY	0	0.014	0.028	35.119	0.003	0.003	0.000	0.000	0.000	0.000
33	A	60	SER	0	0.005	-0.007	35.631	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	61	LEU	0	-0.079	-0.017	31.207	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	62	VAL	0	0.037	0.028	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	63	PHE	0	-0.021	0.001	34.726	0.000	0.000	0.000	0.000	0.000	0.000
37	A	64	THR	0	0.025	0.003	39.413	0.000	0.000	0.000	0.000	0.000	0.000
38	A	65	SER	0	-0.002	-0.004	39.738	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	66	LYS	1	1.015	1.000	37.031	0.072	0.072	0.000	0.000	0.000	0.000
40	A	67	TYR	0	-0.062	-0.045	37.816	0.001	0.001	0.000	0.000	0.000	0.000
41	A	68	GLU	-1	-0.878	-0.917	42.828	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	69	GLY	0	0.044	0.010	44.977	0.001	0.001	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.059	-0.027	44.171	0.000	0.000	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.774	-0.877	46.011	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	72	SER	0	-0.027	-0.033	43.013	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	73	ALA	0	0.045	0.048	41.606	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	74	ARG	1	0.871	0.933	35.832	0.061	0.061	0.000	0.000	0.000	0.000
48	A	75	ALA	0	0.060	0.033	40.402	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	76	THR	0	0.055	0.029	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.062	-0.024	42.326	0.000	0.000	0.000	0.000	0.000	0.000
51	A	78	ASN	0	0.060	0.036	45.107	0.003	0.003	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.100	0.030	46.205	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.879	0.935	47.333	0.034	0.034	0.000	0.000	0.000	0.000
54	A	81	ALA	0	-0.010	-0.015	45.121	0.000	0.000	0.000	0.000	0.000	0.000
55	A	82	GLU	-1	-0.833	-0.928	41.601	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.962	0.994	43.071	0.033	0.033	0.000	0.000	0.000	0.000
57	A	84	THR	0	-0.007	-0.008	44.590	0.001	0.001	0.000	0.000	0.000	0.000
58	A	85	PHE	0	-0.020	-0.005	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	86	ARG	1	0.867	0.913	36.982	0.062	0.062	0.000	0.000	0.000	0.000
60	A	87	SER	0	-0.017	-0.009	40.759	0.000	0.000	0.000	0.000	0.000	0.000
61	A	88	GLN	0	0.038	0.025	40.425	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	89	ILE	0	-0.014	0.004	35.815	0.000	0.000	0.000	0.000	0.000	0.000
63	A	90	LYS	1	0.835	0.922	36.856	0.052	0.052	0.000	0.000	0.000	0.000
64	A	91	ASP	-1	-0.749	-0.888	37.099	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	92	ILE	0	-0.013	-0.007	31.741	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.100	-0.046	32.890	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	94	ASP	-1	-0.837	-0.911	34.031	-0.061	-0.061	0.000	0.000	0.000	0.000
68	A	95	MET	0	0.010	0.032	28.712	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	96	GLU	-1	-0.746	-0.846	29.010	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	97	ARG	1	0.866	0.949	29.686	0.089	0.089	0.000	0.000	0.000	0.000
71	A	98	GLY	0	0.039	0.003	31.781	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.067	0.030	28.025	0.000	0.000	0.000	0.000	0.000	0.000
73	A	100	THR	0	-0.008	-0.023	25.832	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	101	LYS	1	0.875	0.948	27.808	0.071	0.071	0.000	0.000	0.000	0.000
75	A	102	LEU	0	0.060	0.031	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	103	VAL	0	0.033	0.023	23.321	0.001	0.001	0.000	0.000	0.000	0.000
77	A	104	THR	0	-0.058	-0.021	26.324	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	105	GLN	0	-0.056	-0.040	27.671	0.001	0.001	0.000	0.000	0.000	0.000
79	A	106	TYR	0	0.066	0.032	24.253	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	107	MET	0	0.000	0.005	21.578	0.002	0.002	0.000	0.000	0.000	0.000
81	A	108	ARG	1	0.797	0.884	25.833	0.102	0.102	0.000	0.000	0.000	0.000
82	A	109	SER	0	-0.070	-0.066	28.882	0.002	0.002	0.000	0.000	0.000	0.000
83	A	110	GLY	0	0.095	0.071	28.517	0.005	0.005	0.000	0.000	0.000	0.000
84	A	111	ARG	1	0.869	0.932	29.480	0.059	0.059	0.000	0.000	0.000	0.000
85	A	112	ASP	-1	-0.858	-0.938	29.359	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	113	GLY	0	0.017	0.007	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	114	ASP	-1	-0.880	-0.945	30.752	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	115	LEU	0	-0.049	-0.012	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	116	ALA	0	0.013	0.003	28.086	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.024	0.004	27.146	0.000	0.000	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.024	0.009	23.539	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	120	ASN	0	0.024	0.016	27.301	0.005	0.005	0.000	0.000	0.000	0.000
93	A	121	TRP	0	-0.031	-0.020	30.192	0.000	0.000	0.000	0.000	0.000	0.000
94	A	122	MET	0	-0.029	-0.024	24.025	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	SER	0	0.006	-0.008	26.887	0.005	0.005	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.006	0.005	27.763	0.007	0.007	0.000	0.000	0.000	0.000
97	A	125	TRP	0	-0.014	-0.028	29.146	0.001	0.001	0.000	0.000	0.000	0.000
98	A	126	ALA	0	-0.035	-0.013	25.410	0.002	0.002	0.000	0.000	0.000	0.000
99	A	127	ARG	1	0.949	0.974	27.230	0.033	0.033	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.045	-0.011	29.511	0.005	0.005	0.000	0.000	0.000	0.000
101	A	129	GLY	0	0.006	0.017	28.540	0.003	0.003	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.017	-0.006	29.623	0.000	0.000	0.000	0.000	0.000	0.000
103	A	131	LEU	0	-0.031	-0.032	28.140	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	132	GLN	0	0.071	0.036	26.880	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	133	SER	0	-0.006	0.027	29.185	0.005	0.005	0.000	0.000	0.000	0.000
106	A	134	ASP	-1	-0.826	-0.919	30.049	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	135	ASP	-1	-0.907	-0.939	32.364	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	136	PHE	0	-0.001	-0.021	30.301	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	137	ASN	0	0.055	0.024	34.817	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	138	HIS	0	-0.009	-0.022	32.208	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	139	THR	0	-0.001	-0.019	32.909	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	140	GLY	0	0.057	0.028	33.677	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	141	LYS	1	0.901	0.958	29.008	0.067	0.067	0.000	0.000	0.000	0.000
114	A	142	SER	0	-0.075	-0.047	28.684	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	143	MET	0	-0.013	0.007	29.370	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.795	0.907	25.827	0.059	0.059	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.855	0.948	24.522	0.106	0.106	0.000	0.000	0.000	0.000
118	A	146	TRP	0	-0.061	-0.034	24.818	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	147	ALA	0	0.028	0.020	26.237	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	148	LEU	0	0.021	0.023	20.237	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	149	GLY	0	0.049	0.034	21.472	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	150	SER	0	-0.066	-0.049	22.228	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	151	LEU	0	-0.026	-0.015	23.981	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.009	0.000	18.607	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	153	GLY	0	0.058	0.036	18.930	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	154	ALA	0	-0.041	-0.028	19.989	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	155	TYR	0	-0.039	-0.049	17.572	0.004	0.004	0.000	0.000	0.000	0.000
128	A	156	MET	0	-0.002	0.026	14.311	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	157	ARG	1	0.898	0.943	16.351	0.158	0.158	0.000	0.000	0.000	0.000
130	A	158	LEU	0	-0.006	-0.005	18.603	0.007	0.007	0.000	0.000	0.000	0.000
131	A	159	LYS	1	0.811	0.892	13.474	0.211	0.211	0.000	0.000	0.000	0.000
132	A	160	PHE	0	0.011	-0.016	9.734	0.013	0.013	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.008	0.017	14.618	0.009	0.009	0.000	0.000	0.000	0.000
134	A	162	SER	0	-0.008	-0.016	16.973	0.019	0.019	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.004	0.005	17.887	0.014	0.014	0.000	0.000	0.000	0.000
136	A	164	ARG	1	0.905	0.958	15.619	0.151	0.151	0.000	0.000	0.000	0.000
137	A	165	PRO	0	0.070	0.048	19.414	0.019	0.019	0.000	0.000	0.000	0.000
138	A	166	LEU	0	-0.034	-0.028	18.146	0.011	0.011	0.000	0.000	0.000	0.000
139	A	167	ALA	0	-0.042	-0.006	20.610	0.012	0.012	0.000	0.000	0.000	0.000
140	A	168	ALA	0	0.007	0.012	21.482	0.012	0.012	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.887	0.941	23.398	0.057	0.057	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.067	0.045	21.272	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	171	GLU	-1	-0.892	-0.940	21.823	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	172	GLN	0	-0.008	-0.027	24.086	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	173	SER	0	-0.012	-0.017	19.533	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	174	ARG	1	0.825	0.900	16.236	0.017	0.017	0.000	0.000	0.000	0.000
147	A	175	GLU	-1	-0.862	-0.935	20.565	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	176	ILE	0	-0.037	-0.028	21.351	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	177	GLU	-1	-0.781	-0.855	16.225	-0.147	-0.147	0.000	0.000	0.000	0.000
150	A	178	ASP	-1	-0.812	-0.892	18.735	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	179	TRP	0	-0.071	-0.031	20.314	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	180	PHE	0	0.013	-0.006	18.818	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	181	ALA	0	0.046	0.028	17.025	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	182	ARG	1	0.852	0.927	18.343	0.032	0.032	0.000	0.000	0.000	0.000
155	A	183	LEU	0	-0.001	-0.002	21.651	0.001	0.001	0.000	0.000	0.000	0.000
156	A	184	GLY	0	0.010	0.001	18.631	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	185	THR	0	0.016	0.005	18.681	0.001	0.001	0.000	0.000	0.000	0.000
158	A	186	GLN	0	-0.058	-0.030	19.893	0.011	0.011	0.000	0.000	0.000	0.000
159	A	187	VAL	0	-0.007	-0.001	21.523	0.003	0.003	0.000	0.000	0.000	0.000
160	A	188	VAL	0	0.038	0.021	17.742	0.001	0.001	0.000	0.000	0.000	0.000
161	A	189	ARG	1	0.950	0.984	21.181	0.027	0.027	0.000	0.000	0.000	0.000
162	A	190	ASP	-1	-0.808	-0.885	24.190	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	191	TRP	0	-0.065	-0.049	23.975	0.009	0.009	0.000	0.000	0.000	0.000
164	A	192	SER	0	0.041	0.017	22.381	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	193	GLY	0	-0.001	-0.001	24.604	0.008	0.008	0.000	0.000	0.000	0.000
166	A	194	LEU	0	-0.059	-0.017	26.976	0.008	0.008	0.000	0.000	0.000	0.000
167	A	195	PRO	0	0.037	0.021	28.146	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	196	LEU	0	0.160	0.057	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.896	0.956	30.493	0.053	0.053	0.000	0.000	0.000	0.000
170	A	198	LYS	1	0.902	0.947	31.773	0.052	0.052	0.000	0.000	0.000	0.000
171	A	199	ILE	0	0.057	0.057	25.857	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	ASN	0	0.028	0.018	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	201	ASN	0	0.007	-0.016	27.934	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	202	ALA	0	-0.078	-0.028	27.307	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	203	SER	0	0.058	0.020	24.822	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	204	TYR	0	0.039	0.001	23.148	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	205	TRP	0	-0.016	-0.023	22.402	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	206	ALA	0	-0.042	-0.009	22.815	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	207	ALA	0	0.071	0.032	19.075	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	208	TRP	0	-0.013	-0.001	16.760	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	209	SER	0	-0.026	-0.042	18.233	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	210	VAL	0	-0.024	0.000	15.784	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	211	MET	0	0.010	0.023	12.072	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	212	SER	0	-0.019	-0.024	13.702	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	213	THR	0	0.007	-0.020	15.051	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	214	ALA	0	-0.036	0.004	11.178	0.012	0.012	0.000	0.000	0.000	0.000
187	A	215	VAL	0	0.012	0.011	9.718	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	216	VAL	0	-0.040	-0.019	11.143	0.000	0.000	0.000	0.000	0.000	0.000
189	A	217	THR	0	-0.084	-0.075	13.227	0.040	0.040	0.000	0.000	0.000	0.000
190	A	218	ASN	0	-0.016	0.008	6.270	-0.402	-0.402	0.000	0.000	0.000	0.000
191	A	219	ARG	1	0.810	0.888	9.024	0.248	0.248	0.000	0.000	0.000	0.000
192	A	220	ARG	1	1.013	0.983	3.076	2.368	3.036	0.076	-0.264	-0.481	-0.002
193	A	221	ASP	-1	-0.741	-0.833	8.524	-0.115	-0.115	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.042	-0.024	12.006	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	223	PHE	0	0.001	-0.008	8.895	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	224	ASP	-1	-0.885	-0.951	9.826	-0.434	-0.434	0.000	0.000	0.000	0.000
197	A	225	TRP	0	0.007	0.010	12.184	0.027	0.027	0.000	0.000	0.000	0.000
198	A	226	ALA	0	0.022	0.017	14.621	0.023	0.023	0.000	0.000	0.000	0.000
199	A	227	VAL	0	0.027	0.014	11.750	0.027	0.027	0.000	0.000	0.000	0.000
200	A	228	SER	0	-0.095	-0.054	15.079	0.044	0.044	0.000	0.000	0.000	0.000
201	A	229	GLU	-1	-0.879	-0.960	17.504	-0.125	-0.125	0.000	0.000	0.000	0.000
202	A	230	PHE	0	-0.036	-0.015	17.694	0.017	0.017	0.000	0.000	0.000	0.000
203	A	231	LYS	1	0.963	0.983	15.395	0.297	0.297	0.000	0.000	0.000	0.000
204	A	232	VAL	0	-0.016	0.008	20.462	0.021	0.021	0.000	0.000	0.000	0.000
205	A	233	ALA	0	-0.003	-0.005	23.101	0.013	0.013	0.000	0.000	0.000	0.000
206	A	234	ALA	0	-0.005	-0.002	22.140	0.011	0.011	0.000	0.000	0.000	0.000
207	A	235	ASN	0	-0.037	-0.038	23.425	0.019	0.019	0.000	0.000	0.000	0.000
208	A	236	GLN	0	-0.051	0.001	26.401	0.004	0.004	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.071	-0.015	26.984	0.008	0.008	0.000	0.000	0.000	0.000
210	A	238	ASP	-1	-0.760	-0.875	29.467	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.860	-0.943	32.071	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	240	GLN	0	-0.047	-0.031	33.879	0.001	0.001	0.000	0.000	0.000	0.000
213	A	241	GLY	0	-0.007	0.006	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	242	PHE	0	-0.006	-0.015	32.246	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	243	LEU	0	0.034	0.014	28.346	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	244	PRO	0	0.061	0.027	32.498	0.005	0.005	0.000	0.000	0.000	0.000
217	A	245	ASN	0	-0.103	-0.093	31.482	0.010	0.010	0.000	0.000	0.000	0.000
218	A	246	GLU	-1	-0.768	-0.889	31.230	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	247	LEU	0	0.031	0.021	34.876	0.003	0.003	0.000	0.000	0.000	0.000
220	A	248	LYS	1	0.888	0.959	36.699	0.067	0.067	0.000	0.000	0.000	0.000
221	A	249	ARG	1	0.740	0.880	35.212	0.074	0.074	0.000	0.000	0.000	0.000
222	A	250	ARG	1	0.969	0.983	39.798	0.048	0.048	0.000	0.000	0.000	0.000
223	A	251	GLN	0	0.183	0.111	41.984	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	252	ARG	1	0.827	0.912	38.960	0.059	0.059	0.000	0.000	0.000	0.000
225	A	253	ALA	0	0.014	0.025	37.724	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	254	LEU	0	0.066	0.046	35.918	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	255	ALA	0	0.039	0.011	35.291	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	256	TYR	0	-0.056	-0.033	33.095	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	257	HIS	0	0.019	0.012	31.785	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	258	ASN	0	0.059	0.037	30.407	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	259	TYR	0	-0.073	-0.037	29.757	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	260	ALA	0	0.013	-0.007	27.482	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	261	LEU	0	0.049	0.034	25.607	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	262	PRO	0	-0.052	-0.015	24.000	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	263	PRO	0	-0.020	-0.007	21.753	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	264	LEU	0	0.034	0.017	20.205	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	265	ALA	0	0.043	0.018	19.569	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	266	MET	0	-0.032	-0.011	18.413	-0.026	-0.026	0.000	0.000	0.000	0.000
239	A	267	ILE	0	-0.014	-0.004	15.373	-0.051	-0.051	0.000	0.000	0.000	0.000
240	A	268	ALA	0	0.024	0.016	14.540	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	269	ALA	0	0.008	0.001	14.383	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	270	PHE	0	-0.007	-0.031	12.186	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	271	ALA	0	0.015	0.007	10.324	-0.148	-0.148	0.000	0.000	0.000	0.000
244	A	272	GLN	0	0.031	0.026	9.527	-0.117	-0.117	0.000	0.000	0.000	0.000
245	A	273	VAL	0	-0.060	-0.028	8.988	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	274	ASN	0	-0.065	-0.035	5.536	-0.542	-0.542	0.000	0.000	0.000	0.000
247	A	275	GLY	0	-0.004	0.007	5.665	-0.297	-0.297	0.000	0.000	0.000	0.000
248	A	276	VAL	0	-0.044	-0.022	7.481	0.127	0.127	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.809	-0.889	10.432	-0.296	-0.296	0.000	0.000	0.000	0.000
250	A	278	LEU	0	0.011	0.000	13.746	0.035	0.035	0.000	0.000	0.000	0.000
251	A	279	ARG	1	0.803	0.890	16.513	0.317	0.317	0.000	0.000	0.000	0.000
252	A	280	GLN	0	0.060	0.006	19.185	0.034	0.034	0.000	0.000	0.000	0.000
253	A	281	GLU	-1	-0.935	-0.954	18.551	-0.210	-0.210	0.000	0.000	0.000	0.000
254	A	282	ASN	0	-0.028	-0.028	21.343	0.012	0.012	0.000	0.000	0.000	0.000
255	A	283	HIS	0	0.051	0.018	25.006	0.003	0.003	0.000	0.000	0.000	0.000
256	A	284	GLY	0	0.043	0.033	23.618	0.006	0.006	0.000	0.000	0.000	0.000
257	A	285	ALA	0	-0.021	-0.003	24.443	0.005	0.005	0.000	0.000	0.000	0.000
258	A	286	LEU	0	-0.019	-0.007	20.832	0.006	0.006	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.005	-0.009	24.360	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	288	ARG	1	0.812	0.918	26.355	0.124	0.124	0.000	0.000	0.000	0.000
261	A	289	LEU	0	-0.008	-0.004	26.664	0.008	0.008	0.000	0.000	0.000	0.000
262	A	290	ALA	0	-0.001	-0.008	27.143	0.007	0.007	0.000	0.000	0.000	0.000
263	A	291	GLU	-1	-0.908	-0.956	29.169	-0.107	-0.107	0.000	0.000	0.000	0.000
264	A	292	ARG	1	0.868	0.944	31.900	0.087	0.087	0.000	0.000	0.000	0.000
265	A	293	VAL	0	0.000	-0.014	31.344	0.006	0.006	0.000	0.000	0.000	0.000
266	A	294	MET	0	0.002	-0.014	32.118	0.004	0.004	0.000	0.000	0.000	0.000
267	A	295	LYS	1	0.913	0.969	34.845	0.073	0.073	0.000	0.000	0.000	0.000
268	A	296	GLY	0	0.033	0.022	37.192	0.004	0.004	0.000	0.000	0.000	0.000
269	A	297	VAL	0	-0.073	-0.045	35.642	0.002	0.002	0.000	0.000	0.000	0.000
270	A	298	ASP	-1	-0.921	-0.947	38.823	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	299	ASP	-1	-0.893	-0.962	40.939	-0.053	-0.053	0.000	0.000	0.000	0.000
272	A	300	GLU	-1	-0.828	-0.908	42.093	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	301	GLU	-1	-0.809	-0.899	43.153	-0.055	-0.055	0.000	0.000	0.000	0.000
274	A	302	THR	0	-0.045	-0.020	40.796	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	303	PHE	0	-0.096	-0.071	35.342	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	304	GLU	-1	-0.872	-0.911	41.372	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	305	GLU	-1	-0.925	-0.949	44.867	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	306	LYS	1	0.833	0.926	38.947	0.063	0.063	0.000	0.000	0.000	0.000
279	A	307	THR	0	-0.164	-0.121	41.229	0.001	0.001	0.000	0.000	0.000	0.000
280	A	308	GLY	0	-0.001	0.004	43.794	0.002	0.002	0.000	0.000	0.000	0.000
281	A	309	GLU	-1	-0.971	-0.996	45.612	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	310	ASP	-1	-0.806	-0.878	45.663	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	311	GLN	0	-0.127	-0.082	40.798	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	312	ASP	-1	-0.898	-0.942	42.503	-0.058	-0.058	0.000	0.000	0.000	0.000
285	A	313	MET	0	0.014	-0.002	40.841	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	314	THR	0	-0.098	-0.062	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	315	ASP	-1	-0.931	-0.990	36.591	-0.078	-0.078	0.000	0.000	0.000	0.000
288	A	316	LEU	0	-0.013	0.003	35.960	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	317	LYS	1	0.982	1.015	37.946	0.057	0.057	0.000	0.000	0.000	0.000
290	A	318	VAL	0	-0.057	-0.019	35.484	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	ASP	-1	-0.759	-0.881	34.908	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	320	ASN	0	0.024	-0.018	31.741	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	321	LYS	1	0.798	0.914	30.538	0.083	0.083	0.000	0.000	0.000	0.000
294	A	322	TYR	0	-0.002	-0.027	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.009	0.005	26.525	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	324	TRP	0	-0.023	-0.021	24.476	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	325	LEU	0	0.030	0.004	24.310	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	326	GLU	-1	-0.800	-0.876	23.147	-0.166	-0.166	0.000	0.000	0.000	0.000
299	A	327	PRO	0	-0.039	-0.010	19.458	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	328	TYR	0	0.038	0.005	20.202	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	329	CYS	0	-0.097	-0.052	22.413	0.009	0.009	0.000	0.000	0.000	0.000
302	A	330	ALA	0	-0.013	0.015	18.518	0.004	0.004	0.000	0.000	0.000	0.000
303	A	331	LEU	0	-0.063	-0.014	16.174	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	332	TYR	0	-0.022	-0.027	19.277	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	333	ARG	1	0.866	0.940	22.561	0.117	0.117	0.000	0.000	0.000	0.000
306	A	335	GLU	-1	-0.757	-0.890	27.680	-0.100	-0.100	0.000	0.000	0.000	0.000
307	A	336	PRO	0	0.040	0.007	31.284	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	337	LYS	1	0.911	0.967	34.024	0.085	0.085	0.000	0.000	0.000	0.000
309	A	338	MET	0	-0.011	-0.008	29.391	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	339	LEU	0	-0.032	-0.022	28.261	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.811	-0.900	31.225	-0.086	-0.086	0.000	0.000	0.000	0.000
312	A	341	ALA	0	0.002	0.018	32.498	0.002	0.002	0.000	0.000	0.000	0.000
313	A	342	LYS	1	0.893	0.949	26.731	0.142	0.142	0.000	0.000	0.000	0.000
314	A	343	LYS	1	0.817	0.885	31.077	0.088	0.088	0.000	0.000	0.000	0.000
315	A	344	ASP	-1	-0.921	-0.949	33.057	-0.079	-0.079	0.000	0.000	0.000	0.000
316	A	345	ARG	1	0.846	0.934	32.923	0.095	0.095	0.000	0.000	0.000	0.000
317	A	346	GLU	-1	-0.964	-0.940	28.106	-0.131	-0.131	0.000	0.000	0.000	0.000
318	A	347	PRO	0	-0.080	-0.044	29.948	0.005	0.005	0.000	0.000	0.000	0.000
319	A	348	PHE	0	0.061	0.018	27.538	0.003	0.003	0.000	0.000	0.000	0.000
320	A	349	ASN	0	-0.107	-0.072	27.929	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	350	SER	0	0.020	-0.002	26.780	0.009	0.009	0.000	0.000	0.000	0.000
322	A	351	PHE	0	-0.043	-0.022	26.579	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	352	ARG	1	0.833	0.900	26.391	0.103	0.103	0.000	0.000	0.000	0.000
324	A	353	LEU	0	0.000	0.003	22.273	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	354	GLY	0	0.039	0.034	22.054	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	355	GLY	0	-0.065	-0.039	23.456	0.006	0.006	0.000	0.000	0.000	0.000
327	A	356	GLU	-1	-0.793	-0.887	24.988	-0.123	-0.123	0.000	0.000	0.000	0.000
328	A	357	VAL	0	0.037	0.015	22.616	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	358	THR	0	0.059	0.006	22.942	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	359	ARG	1	0.860	0.940	23.913	0.130	0.130	0.000	0.000	0.000	0.000
331	A	360	VAL	0	-0.032	-0.001	18.766	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	361	PHE	0	0.006	0.002	17.240	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	362	SER	0	-0.010	0.008	20.550	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)