FMO DATABASE

FMODB ID: G66L1

Calculation Name: 4ABY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ABY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXF2

Base Structure: X-ray

Registration Date: 2023-06-21

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5068168.352471
FMO2-HF: Nuclear repulsion	4935157.341316
FMO2-HF: Total energy	-133011.011155
FMO2-MP2: Total energy	-133405.215449

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:32:PRO)

Summations of interaction energy for fragment #1(A:32:PRO)

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.
-2.953	1.18	1.35	-2.039	-3.441	0.001

Interaction energy analysis for fragmet #1(A:32:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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	34	LEU	0	0.009	0.013	3.718	-1.616	0.606	-0.018	-1.136	-1.068	0.004
4	A	35	SER	0	-0.075	-0.060	5.466	0.530	0.530	0.000	0.000	0.000	0.000
5	A	36	ARG	1	0.918	0.975	7.772	0.244	0.244	0.000	0.000	0.000	0.000
6	A	37	LEU	0	-0.020	-0.007	11.175	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	38	GLU	-1	-0.877	-0.940	13.834	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	39	ILE	0	-0.027	-0.009	17.115	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	40	ARG	1	0.934	0.973	20.040	0.145	0.145	0.000	0.000	0.000	0.000
10	A	41	ASN	0	-0.021	-0.037	23.445	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	42	LEU	0	0.034	0.024	21.112	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	43	ALA	0	0.040	0.022	25.062	0.002	0.002	0.000	0.000	0.000	0.000
13	A	44	THR	0	-0.020	-0.017	27.284	0.010	0.010	0.000	0.000	0.000	0.000
14	A	45	ILE	0	0.031	0.010	22.262	0.009	0.009	0.000	0.000	0.000	0.000
15	A	46	THR	0	-0.031	-0.013	26.194	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	47	GLN	0	0.061	0.014	22.030	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	48	LEU	0	-0.009	0.007	18.495	0.008	0.008	0.000	0.000	0.000	0.000
18	A	49	GLU	-1	-0.924	-0.966	17.883	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.016	-0.012	15.034	0.026	0.026	0.000	0.000	0.000	0.000
20	A	51	GLU	-1	-0.912	-0.959	12.221	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	52	LEU	0	-0.021	-0.018	10.987	0.048	0.048	0.000	0.000	0.000	0.000
22	A	53	GLY	0	0.004	-0.040	8.701	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	54	GLY	0	-0.040	-0.027	7.568	0.086	0.086	0.000	0.000	0.000	0.000
24	A	55	GLY	0	0.072	0.047	7.470	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	56	PHE	0	0.020	-0.002	9.832	-0.139	-0.139	0.000	0.000	0.000	0.000
26	A	57	CYS	0	-0.082	-0.016	11.349	0.055	0.055	0.000	0.000	0.000	0.000
27	A	58	ALA	0	0.037	0.023	14.163	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	59	PHE	0	-0.018	-0.009	14.862	0.018	0.018	0.000	0.000	0.000	0.000
29	A	60	THR	0	0.031	0.016	19.919	0.006	0.006	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.020	0.013	23.616	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.876	-0.938	26.536	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	63	THR	0	0.057	0.011	24.698	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	64	GLY	0	0.015	0.014	24.611	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	65	ALA	0	-0.001	-0.001	25.494	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	66	GLY	0	0.047	0.017	21.618	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	67	LYS	1	0.946	0.984	20.489	0.183	0.183	0.000	0.000	0.000	0.000
37	A	68	SER	0	-0.019	-0.007	20.958	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	69	ILE	0	0.000	-0.003	17.308	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.003	-0.002	14.943	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	71	VAL	0	-0.009	-0.005	16.349	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	72	ASP	-1	-0.924	-0.963	18.596	-0.237	-0.237	0.000	0.000	0.000	0.000
42	A	73	ALA	0	-0.037	-0.029	17.460	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.010	0.007	12.023	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	75	GLY	0	0.057	0.040	14.747	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	76	LEU	0	-0.071	-0.045	17.270	0.009	0.009	0.000	0.000	0.000	0.000
46	A	77	LEU	0	-0.031	-0.015	11.968	0.019	0.019	0.000	0.000	0.000	0.000
47	A	78	LEU	0	0.039	0.027	12.220	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	79	GLY	0	-0.007	-0.012	14.517	0.028	0.028	0.000	0.000	0.000	0.000
49	A	80	GLY	0	0.039	0.030	17.563	0.034	0.034	0.000	0.000	0.000	0.000
50	A	81	ARG	1	0.984	0.988	19.988	0.205	0.205	0.000	0.000	0.000	0.000
51	A	82	ALA	0	0.013	0.006	22.898	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	83	ASN	0	0.017	0.006	24.640	0.025	0.025	0.000	0.000	0.000	0.000
53	A	84	HIS	1	0.884	0.925	26.380	0.134	0.134	0.000	0.000	0.000	0.000
54	A	85	ASP	-1	-0.845	-0.903	28.830	-0.124	-0.124	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.025	-0.018	22.699	0.003	0.003	0.000	0.000	0.000	0.000
56	A	87	ILE	0	-0.054	-0.027	26.492	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	88	ARG	1	0.901	0.972	28.041	0.104	0.104	0.000	0.000	0.000	0.000
58	A	89	SER	0	-0.032	-0.017	29.739	0.007	0.007	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.010	0.008	33.457	0.002	0.002	0.000	0.000	0.000	0.000
60	A	91	GLU	-1	-0.926	-0.950	30.206	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	92	LYS	1	0.990	0.997	31.085	0.074	0.074	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.916	-0.986	27.115	-0.114	-0.114	0.000	0.000	0.000	0.000
63	A	94	LEU	0	0.005	0.039	22.246	0.006	0.006	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.042	-0.046	19.755	0.003	0.003	0.000	0.000	0.000	0.000
65	A	96	VAL	0	0.009	0.014	15.747	0.008	0.008	0.000	0.000	0.000	0.000
66	A	97	THR	0	0.022	0.008	14.205	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	98	GLY	0	0.014	0.024	11.381	0.013	0.013	0.000	0.000	0.000	0.000
68	A	99	PHE	0	0.017	-0.003	9.331	0.012	0.012	0.000	0.000	0.000	0.000
69	A	100	TRP	0	0.011	0.012	3.682	-0.414	0.472	0.014	-0.264	-0.634	0.000
70	A	109	ASP	-1	-0.934	-0.966	6.117	-0.283	-0.283	0.000	0.000	0.000	0.000
71	A	110	SER	0	-0.005	-0.006	8.150	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	111	ALA	0	0.035	0.033	10.687	0.013	0.013	0.000	0.000	0.000	0.000
73	A	112	SER	0	-0.017	-0.015	12.439	0.010	0.010	0.000	0.000	0.000	0.000
74	A	113	ARG	1	0.863	0.938	15.860	0.286	0.286	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.899	0.966	18.734	0.139	0.139	0.000	0.000	0.000	0.000
76	A	115	LEU	0	-0.024	-0.003	22.297	0.005	0.005	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.024	0.006	25.229	0.010	0.010	0.000	0.000	0.000	0.000
78	A	117	SER	0	0.039	-0.003	28.730	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	118	ALA	0	-0.060	-0.018	31.862	0.004	0.004	0.000	0.000	0.000	0.000
80	A	119	GLY	0	0.032	0.015	31.424	0.004	0.004	0.000	0.000	0.000	0.000
81	A	120	ARG	1	0.899	0.953	28.511	0.095	0.095	0.000	0.000	0.000	0.000
82	A	121	GLY	0	0.012	-0.013	25.281	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	122	ALA	0	-0.068	-0.038	22.773	0.012	0.012	0.000	0.000	0.000	0.000
84	A	123	ALA	0	0.044	0.038	17.868	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.885	0.943	17.127	0.176	0.176	0.000	0.000	0.000	0.000
86	A	125	LEU	0	0.054	0.036	11.898	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	126	SER	0	0.048	0.009	11.293	0.023	0.023	0.000	0.000	0.000	0.000
88	A	127	GLY	0	-0.051	-0.019	13.639	0.040	0.040	0.000	0.000	0.000	0.000
89	A	128	GLU	-1	-0.913	-0.950	16.787	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	129	VAL	0	-0.079	-0.047	18.288	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	130	VAL	0	0.071	0.048	16.832	0.011	0.011	0.000	0.000	0.000	0.000
92	A	131	SER	0	-0.090	-0.057	19.888	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	VAL	0	0.013	-0.021	18.971	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	133	ARG	1	0.897	0.946	18.391	0.189	0.189	0.000	0.000	0.000	0.000
95	A	134	GLU	-1	-0.802	-0.896	16.849	-0.225	-0.225	0.000	0.000	0.000	0.000
96	A	135	LEU	0	-0.031	-0.009	13.433	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	136	GLN	0	-0.051	-0.021	13.504	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.891	-0.935	13.759	-0.332	-0.332	0.000	0.000	0.000	0.000
99	A	138	TRP	0	-0.014	0.008	7.247	-0.118	-0.118	0.000	0.000	0.000	0.000
100	A	139	ALA	0	0.029	-0.001	9.240	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	140	GLN	0	-0.001	0.002	9.686	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.023	0.033	8.513	0.034	0.034	0.000	0.000	0.000	0.000
103	A	142	ARG	1	0.838	0.909	3.726	0.927	1.191	0.001	-0.031	-0.234	0.000
104	A	143	LEU	0	-0.005	-0.027	6.395	-0.199	-0.199	0.000	0.000	0.000	0.000
105	A	144	THR	0	0.063	0.032	9.464	0.127	0.127	0.000	0.000	0.000	0.000
106	A	145	ILE	0	-0.024	-0.011	12.413	0.005	0.005	0.000	0.000	0.000	0.000
107	A	146	HIS	0	0.027	-0.005	14.684	0.054	0.054	0.000	0.000	0.000	0.000
108	A	147	TRP	0	-0.009	0.018	17.999	0.011	0.011	0.000	0.000	0.000	0.000
109	A	148	GLN	0	-0.056	-0.052	20.271	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	149	HIS	0	-0.045	-0.033	17.056	0.011	0.011	0.000	0.000	0.000	0.000
111	A	150	SER	0	0.076	0.032	17.850	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	151	ALA	0	-0.026	-0.001	19.378	0.005	0.005	0.000	0.000	0.000	0.000
113	A	152	VAL	0	-0.033	-0.017	16.476	0.021	0.021	0.000	0.000	0.000	0.000
114	A	153	SER	0	0.004	0.015	14.262	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	154	LEU	0	0.037	-0.008	15.200	0.020	0.020	0.000	0.000	0.000	0.000
116	A	155	LEU	0	-0.017	-0.011	18.737	0.028	0.028	0.000	0.000	0.000	0.000
117	A	156	SER	0	-0.014	0.018	19.786	0.022	0.022	0.000	0.000	0.000	0.000
118	A	157	PRO	0	0.067	0.012	22.277	0.003	0.003	0.000	0.000	0.000	0.000
119	A	158	ALA	0	-0.051	-0.028	21.093	0.010	0.010	0.000	0.000	0.000	0.000
120	A	159	ASN	0	0.005	0.000	17.385	0.011	0.011	0.000	0.000	0.000	0.000
121	A	160	GLN	0	0.042	0.028	20.352	0.012	0.012	0.000	0.000	0.000	0.000
122	A	161	ARG	1	1.014	1.008	23.132	0.151	0.151	0.000	0.000	0.000	0.000
123	A	162	GLY	0	-0.012	0.001	20.480	0.010	0.010	0.000	0.000	0.000	0.000
124	A	163	LEU	0	-0.062	-0.040	18.666	0.005	0.005	0.000	0.000	0.000	0.000
125	A	164	LEU	0	0.018	0.028	21.256	0.008	0.008	0.000	0.000	0.000	0.000
126	A	165	ASP	-1	-0.739	-0.865	23.617	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	166	ARG	1	0.818	0.923	16.156	0.225	0.225	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.933	0.965	21.483	0.101	0.101	0.000	0.000	0.000	0.000
129	A	168	VAL	0	0.006	0.017	24.179	0.011	0.011	0.000	0.000	0.000	0.000
130	A	169	THR	0	0.038	0.018	21.661	0.003	0.003	0.000	0.000	0.000	0.000
131	A	170	LYS	1	0.938	0.982	24.893	0.038	0.038	0.000	0.000	0.000	0.000
132	A	171	GLU	-1	-0.813	-0.931	28.049	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	172	ALA	0	0.047	0.028	25.676	0.001	0.001	0.000	0.000	0.000	0.000
134	A	173	GLN	0	-0.046	-0.037	22.874	0.005	0.005	0.000	0.000	0.000	0.000
135	A	174	ALA	0	-0.015	-0.001	27.271	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	TYR	0	0.001	-0.004	30.024	0.004	0.004	0.000	0.000	0.000	0.000
137	A	176	ALA	0	0.005	0.006	27.097	0.002	0.002	0.000	0.000	0.000	0.000
138	A	177	ALA	0	-0.013	-0.001	29.093	0.001	0.001	0.000	0.000	0.000	0.000
139	A	178	ALA	0	0.038	0.021	31.050	0.002	0.002	0.000	0.000	0.000	0.000
140	A	179	HIS	0	-0.017	-0.020	31.366	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	ALA	0	-0.009	-0.012	30.285	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	ALA	0	0.042	0.018	32.362	0.002	0.002	0.000	0.000	0.000	0.000
143	A	182	TRP	0	0.032	0.005	35.576	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	ARG	1	0.923	0.967	33.382	0.059	0.059	0.000	0.000	0.000	0.000
145	A	184	GLU	-1	-0.937	-0.959	35.122	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	185	ALA	0	-0.050	-0.019	37.499	0.002	0.002	0.000	0.000	0.000	0.000
147	A	186	VAL	0	0.016	0.000	39.137	0.002	0.002	0.000	0.000	0.000	0.000
148	A	187	SER	0	-0.010	0.013	37.850	0.001	0.001	0.000	0.000	0.000	0.000
149	A	188	ARG	1	0.906	0.914	39.082	0.031	0.031	0.000	0.000	0.000	0.000
150	A	189	LEU	0	-0.012	-0.004	42.661	0.002	0.002	0.000	0.000	0.000	0.000
151	A	190	GLU	-1	-0.935	-0.966	41.467	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	191	ARG	1	0.839	0.949	38.860	0.035	0.035	0.000	0.000	0.000	0.000
153	A	192	LEU	0	-0.041	0.000	45.227	0.002	0.002	0.000	0.000	0.000	0.000
154	A	360	LEU	0	-0.002	-0.007	56.349	0.000	0.000	0.000	0.000	0.000	0.000
155	A	361	VAL	0	0.020	0.008	50.979	0.001	0.001	0.000	0.000	0.000	0.000
156	A	362	PRO	0	-0.019	-0.011	51.574	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	363	ARG	1	0.948	0.970	46.431	0.033	0.033	0.000	0.000	0.000	0.000
158	A	364	GLY	0	0.016	0.003	47.889	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	365	SER	0	-0.002	-0.003	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	366	VAL	0	0.042	0.005	41.934	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	367	ASP	-1	-0.820	-0.903	43.297	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	368	ALA	0	-0.019	-0.002	45.016	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	369	LEU	0	-0.008	-0.018	38.900	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	370	HIS	0	0.002	0.009	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	371	ALA	0	0.029	0.017	41.265	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	372	GLU	-1	-0.903	-0.964	38.781	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	373	LEU	0	-0.025	0.008	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	374	LEU	0	0.017	0.010	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	375	LYS	1	0.933	0.982	39.148	0.030	0.030	0.000	0.000	0.000	0.000
170	A	376	VAL	0	-0.042	-0.033	33.857	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	377	GLY	0	0.032	-0.008	34.389	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	378	GLN	0	-0.011	-0.010	35.089	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	379	ALA	0	-0.045	-0.016	35.306	0.000	0.000	0.000	0.000	0.000	0.000
174	A	380	LEU	0	-0.027	-0.013	28.877	0.000	0.000	0.000	0.000	0.000	0.000
175	A	381	ASP	-1	-0.817	-0.913	32.281	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	382	ALA	0	0.023	0.016	34.277	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	383	ALA	0	-0.048	-0.023	31.079	0.001	0.001	0.000	0.000	0.000	0.000
178	A	384	ARG	1	0.736	0.848	27.711	0.092	0.092	0.000	0.000	0.000	0.000
179	A	385	GLU	-1	-0.892	-0.963	30.839	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	386	ARG	1	0.779	0.916	30.368	0.050	0.050	0.000	0.000	0.000	0.000
181	A	387	GLU	-1	-0.925	-0.980	27.929	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	388	ALA	0	-0.004	0.001	28.477	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	389	GLU	-1	-0.893	-0.942	29.267	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	390	PRO	0	0.034	0.017	28.797	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	391	LEU	0	-0.072	-0.025	22.703	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	392	VAL	0	0.038	0.006	25.853	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	393	ASP	-1	-0.882	-0.939	28.092	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	394	SER	0	-0.154	-0.075	24.494	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	395	LEU	0	0.004	-0.003	21.356	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	396	LEU	0	-0.011	-0.011	24.809	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	397	ALA	0	-0.022	0.001	26.751	0.002	0.002	0.000	0.000	0.000	0.000
192	A	398	VAL	0	0.009	0.013	22.105	0.003	0.003	0.000	0.000	0.000	0.000
193	A	399	ILE	0	0.021	-0.008	24.622	0.000	0.000	0.000	0.000	0.000	0.000
194	A	400	ARG	1	0.836	0.927	26.373	0.074	0.074	0.000	0.000	0.000	0.000
195	A	401	GLU	-1	-0.909	-0.947	27.230	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	402	LEU	0	-0.111	-0.066	22.719	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	403	GLY	0	-0.007	-0.015	27.305	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	404	MET	0	-0.013	0.008	26.174	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	405	PRO	0	0.019	0.010	31.490	0.000	0.000	0.000	0.000	0.000	0.000
200	A	406	HIS	0	-0.031	-0.027	33.803	0.003	0.003	0.000	0.000	0.000	0.000
201	A	407	ALA	0	0.028	0.039	30.496	0.000	0.000	0.000	0.000	0.000	0.000
202	A	408	ARG	1	0.928	0.971	32.511	0.070	0.070	0.000	0.000	0.000	0.000
203	A	409	MET	0	-0.013	-0.007	25.172	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	410	GLU	-1	-0.845	-0.914	30.646	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	411	PHE	0	-0.003	-0.010	24.241	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	412	ALA	0	0.004	0.008	30.252	0.007	0.007	0.000	0.000	0.000	0.000
207	A	413	LEU	0	-0.003	-0.005	31.371	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	414	SER	0	-0.016	-0.002	33.652	0.006	0.006	0.000	0.000	0.000	0.000
209	A	415	ALA	0	0.036	0.019	35.148	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	416	LEU	0	-0.034	-0.006	32.585	0.000	0.000	0.000	0.000	0.000	0.000
211	A	417	ALA	0	-0.026	-0.003	37.183	0.004	0.004	0.000	0.000	0.000	0.000
212	A	418	GLU	-1	-0.946	-0.981	38.037	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	419	PRO	0	-0.048	-0.028	35.823	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	420	ALA	0	0.068	0.057	30.727	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	421	ALA	0	-0.019	-0.025	28.366	0.004	0.004	0.000	0.000	0.000	0.000
216	A	422	TYR	0	-0.105	-0.080	26.494	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	423	GLY	0	0.053	0.013	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	424	LEU	0	-0.003	0.012	31.505	0.000	0.000	0.000	0.000	0.000	0.000
219	A	425	SER	0	0.015	0.011	32.984	0.003	0.003	0.000	0.000	0.000	0.000
220	A	426	ASP	-1	-0.880	-0.924	30.584	-0.113	-0.113	0.000	0.000	0.000	0.000
221	A	427	VAL	0	-0.047	-0.022	27.104	0.004	0.004	0.000	0.000	0.000	0.000
222	A	428	LEU	0	-0.006	0.001	27.666	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	429	LEU	0	-0.022	-0.006	24.121	0.005	0.005	0.000	0.000	0.000	0.000
224	A	430	ARG	1	0.846	0.922	27.848	0.083	0.083	0.000	0.000	0.000	0.000
225	A	431	PHE	0	-0.010	-0.040	28.460	0.001	0.001	0.000	0.000	0.000	0.000
226	A	432	SER	0	0.078	0.043	30.581	0.000	0.000	0.000	0.000	0.000	0.000
227	A	433	ALA	0	0.046	0.033	31.058	0.001	0.001	0.000	0.000	0.000	0.000
228	A	434	ASN	0	-0.074	-0.036	32.360	0.004	0.004	0.000	0.000	0.000	0.000
229	A	435	PRO	0	-0.027	-0.026	35.984	0.000	0.000	0.000	0.000	0.000	0.000
230	A	436	GLY	0	-0.056	-0.034	38.959	0.002	0.002	0.000	0.000	0.000	0.000
231	A	437	GLU	-1	-0.877	-0.935	35.103	-0.090	-0.090	0.000	0.000	0.000	0.000
232	A	438	GLU	-1	-0.913	-0.954	38.458	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	439	LEU	0	-0.065	-0.032	33.707	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	440	GLY	0	0.033	0.014	33.054	0.004	0.004	0.000	0.000	0.000	0.000
235	A	441	PRO	0	0.026	0.024	29.761	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	442	LEU	0	0.043	0.014	24.058	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	443	SER	0	-0.069	-0.040	27.182	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	444	ASP	-1	-0.902	-0.944	28.009	-0.119	-0.119	0.000	0.000	0.000	0.000
239	A	445	VAL	0	-0.042	-0.007	27.073	0.007	0.007	0.000	0.000	0.000	0.000
240	A	446	ALA	0	0.032	0.012	30.361	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	447	SER	0	-0.033	-0.009	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	448	GLY	0	0.089	0.033	26.327	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	449	GLY	0	0.056	0.013	24.851	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	450	GLU	-1	-0.940	-0.991	24.978	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	451	LEU	0	0.024	0.028	22.827	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	452	SER	0	-0.038	-0.035	20.835	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	453	ARG	1	0.899	0.961	20.511	0.118	0.118	0.000	0.000	0.000	0.000
248	A	454	VAL	0	0.018	0.023	22.325	0.003	0.003	0.000	0.000	0.000	0.000
249	A	455	MET	0	-0.038	-0.021	18.114	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	456	LEU	0	-0.027	-0.004	16.869	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	457	ALA	0	0.022	0.012	17.900	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	458	VAL	0	0.018	0.001	18.250	0.006	0.006	0.000	0.000	0.000	0.000
253	A	459	SER	0	-0.027	-0.023	14.060	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	460	THR	0	-0.095	-0.052	14.569	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	461	VAL	0	-0.041	-0.007	16.386	0.020	0.020	0.000	0.000	0.000	0.000
256	A	462	LEU	0	-0.055	-0.032	17.257	0.018	0.018	0.000	0.000	0.000	0.000
257	A	463	GLY	0	-0.007	0.005	13.231	0.005	0.005	0.000	0.000	0.000	0.000
258	A	464	ALA	0	-0.003	-0.012	9.424	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	465	ASP	-1	-0.927	-0.969	9.693	-0.577	-0.577	0.000	0.000	0.000	0.000
260	A	466	THR	0	-0.004	0.009	6.688	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	467	PRO	0	-0.057	-0.011	2.163	-0.764	-0.099	1.354	-0.570	-1.448	-0.003
262	A	468	SER	0	0.013	-0.012	4.267	-0.182	-0.086	-0.001	-0.038	-0.057	0.000
263	A	469	VAL	0	-0.028	-0.002	7.484	0.115	0.115	0.000	0.000	0.000	0.000
264	A	470	VAL	0	-0.005	0.004	11.021	0.042	0.042	0.000	0.000	0.000	0.000
265	A	471	PHE	0	0.027	0.015	14.201	0.022	0.022	0.000	0.000	0.000	0.000
266	A	472	ASP	-1	-0.820	-0.913	17.767	-0.218	-0.218	0.000	0.000	0.000	0.000
267	A	473	GLU	-1	-0.880	-0.955	21.039	-0.156	-0.156	0.000	0.000	0.000	0.000
268	A	474	VAL	0	-0.035	-0.008	20.282	0.013	0.013	0.000	0.000	0.000	0.000
269	A	475	ASP	-1	-0.783	-0.941	23.318	-0.138	-0.138	0.000	0.000	0.000	0.000
270	A	476	ALA	0	-0.013	0.017	25.659	0.012	0.012	0.000	0.000	0.000	0.000
271	A	477	GLY	0	-0.030	-0.004	28.252	0.008	0.008	0.000	0.000	0.000	0.000
272	A	478	ILE	0	-0.023	0.005	26.406	0.006	0.006	0.000	0.000	0.000	0.000
273	A	479	GLY	0	0.051	0.008	30.361	0.000	0.000	0.000	0.000	0.000	0.000
274	A	480	GLY	0	-0.003	-0.004	31.221	0.001	0.001	0.000	0.000	0.000	0.000
275	A	481	ALA	0	0.037	0.011	30.158	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	482	ALA	0	0.057	0.032	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	483	ALA	0	-0.005	-0.003	26.634	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	484	ILE	0	0.013	0.002	25.227	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	485	ALA	0	0.019	0.023	24.642	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	486	VAL	0	0.008	0.001	21.604	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	487	ALA	0	0.012	0.004	20.785	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	488	GLU	-1	-0.857	-0.906	19.801	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	489	GLN	0	0.004	0.014	19.362	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	490	LEU	0	0.001	-0.007	16.324	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	491	SER	0	0.011	0.003	15.006	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	492	ARG	1	0.956	0.981	14.781	0.099	0.099	0.000	0.000	0.000	0.000
287	A	493	LEU	0	-0.046	-0.007	11.325	0.000	0.000	0.000	0.000	0.000	0.000
288	A	494	ALA	0	-0.028	-0.030	10.698	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	495	ASP	-1	-0.925	-0.942	10.344	0.036	0.036	0.000	0.000	0.000	0.000
290	A	496	THR	0	-0.125	-0.067	8.661	0.061	0.061	0.000	0.000	0.000	0.000
291	A	497	ARG	1	0.845	0.930	6.628	0.614	0.614	0.000	0.000	0.000	0.000
292	A	498	GLN	0	0.027	0.041	6.282	-0.225	-0.225	0.000	0.000	0.000	0.000
293	A	499	VAL	0	-0.014	-0.005	7.941	-0.114	-0.114	0.000	0.000	0.000	0.000
294	A	500	LEU	0	-0.004	-0.016	10.695	0.081	0.081	0.000	0.000	0.000	0.000
295	A	501	VAL	0	0.029	0.014	13.703	0.004	0.004	0.000	0.000	0.000	0.000
296	A	502	VAL	0	-0.023	-0.013	17.422	0.019	0.019	0.000	0.000	0.000	0.000
297	A	503	THR	0	-0.044	-0.020	20.620	0.008	0.008	0.000	0.000	0.000	0.000
298	A	504	HIS	0	0.003	-0.015	23.287	0.013	0.013	0.000	0.000	0.000	0.000
299	A	505	LEU	0	0.006	0.017	25.789	0.012	0.012	0.000	0.000	0.000	0.000
300	A	506	ALA	0	0.046	0.013	25.289	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	507	GLN	0	-0.009	-0.011	25.475	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	508	ILE	0	0.005	0.003	20.628	0.001	0.001	0.000	0.000	0.000	0.000
303	A	509	ALA	0	0.006	0.003	20.878	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	510	ALA	0	-0.006	-0.009	20.893	0.003	0.003	0.000	0.000	0.000	0.000
305	A	511	ARG	1	0.888	0.927	19.556	0.062	0.062	0.000	0.000	0.000	0.000
306	A	512	ALA	0	-0.051	-0.008	16.658	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	513	HIS	0	0.058	0.036	13.116	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	514	HIS	0	-0.021	-0.008	11.838	0.021	0.021	0.000	0.000	0.000	0.000
309	A	515	HIS	0	0.045	0.012	15.970	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	516	TYR	0	0.027	0.005	14.018	0.006	0.006	0.000	0.000	0.000	0.000
311	A	517	LYS	1	0.888	0.956	19.647	0.050	0.050	0.000	0.000	0.000	0.000
312	A	518	VAL	0	-0.030	-0.026	21.959	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	519	GLU	-1	-0.814	-0.923	24.284	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	520	LYS	1	0.915	0.955	27.661	0.069	0.069	0.000	0.000	0.000	0.000
315	A	521	GLN	0	0.006	0.001	29.114	0.012	0.012	0.000	0.000	0.000	0.000
316	A	522	VAL	0	-0.039	-0.013	32.066	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	523	GLU	-1	-0.851	-0.924	29.819	-0.068	-0.068	0.000	0.000	0.000	0.000
318	A	524	ASP	-1	-0.916	-0.960	33.987	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	525	GLY	0	-0.018	0.001	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	526	ARG	1	0.927	0.952	33.635	0.075	0.075	0.000	0.000	0.000	0.000
321	A	527	THR	0	-0.043	-0.028	33.899	0.001	0.001	0.000	0.000	0.000	0.000
322	A	528	VAL	0	-0.051	-0.015	28.962	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	529	SER	0	0.001	-0.021	25.464	0.006	0.006	0.000	0.000	0.000	0.000
324	A	530	HIS	0	-0.014	0.002	24.748	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	531	VAL	0	0.014	0.017	19.319	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	532	ARG	1	0.754	0.848	21.225	0.045	0.045	0.000	0.000	0.000	0.000
327	A	533	LEU	0	0.018	0.000	16.284	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	534	LEU	0	-0.051	-0.003	20.217	0.009	0.009	0.000	0.000	0.000	0.000
329	A	535	THR	0	0.012	-0.011	21.477	0.005	0.005	0.000	0.000	0.000	0.000
330	A	536	GLY	0	0.013	0.006	23.119	0.012	0.012	0.000	0.000	0.000	0.000
331	A	537	ASP	-1	-0.906	-0.954	24.789	0.015	0.015	0.000	0.000	0.000	0.000
332	A	538	GLU	-1	-0.775	-0.856	26.187	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	539	ARG	1	0.836	0.911	19.398	0.022	0.022	0.000	0.000	0.000	0.000
334	A	540	LEU	0	0.013	-0.001	25.448	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	541	GLU	-1	-0.925	-0.973	28.053	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	542	GLU	-1	-0.798	-0.883	25.541	-0.068	-0.068	0.000	0.000	0.000	0.000
337	A	543	ILE	0	-0.018	-0.024	24.155	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	544	ALA	0	0.024	0.010	28.043	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	545	ARG	1	0.819	0.907	28.243	0.064	0.064	0.000	0.000	0.000	0.000
340	A	546	MET	0	-0.110	-0.030	25.086	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	547	LEU	0	-0.059	-0.006	30.381	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	548	SER	0	-0.007	-0.024	32.825	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	549	GLY	0	-0.003	0.010	34.250	0.001	0.001	0.000	0.000	0.000	0.000
344	A	550	ASN	0	-0.025	-0.044	34.968	0.001	0.001	0.000	0.000	0.000	0.000
345	A	551	THR	0	0.009	0.022	33.931	0.000	0.000	0.000	0.000	0.000	0.000
346	A	552	SER	0	-0.015	-0.017	36.444	0.002	0.002	0.000	0.000	0.000	0.000
347	A	553	GLU	-1	-0.913	-0.951	37.784	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	554	ALA	0	0.078	0.037	37.966	0.001	0.001	0.000	0.000	0.000	0.000
349	A	555	ALA	0	0.016	0.007	34.788	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	556	LEU	0	-0.015	-0.014	33.055	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	557	GLU	-1	-0.937	-0.964	33.095	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	558	HIS	0	0.040	0.009	32.273	0.002	0.002	0.000	0.000	0.000	0.000
353	A	559	ALA	0	-0.033	-0.021	29.641	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	560	ARG	1	0.914	0.941	28.726	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	561	GLU	-1	-0.943	-0.959	28.984	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	562	LEU	0	-0.076	-0.034	26.823	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	563	LEU	0	-0.071	-0.027	23.596	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	564	ALA	0	-0.040	0.006	23.950	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:PRO)