FMO DATABASE

FMODB ID: 52LZZ

Calculation Name: 4AVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AVY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWT0

Base Structure: X-ray

Registration Date: 2023-09-20

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2841876.063651
FMO2-HF: Nuclear repulsion	2751814.444611
FMO2-HF: Total energy	-90061.61904
FMO2-MP2: Total energy	-90323.891342

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.
-4.188	-1.544	-0.01	-1.178	-1.456	-0.001

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 : 0.007 / q_NPA : -0.009

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	PHE	0	-0.024	-0.011	3.520	-2.635	-0.516	-0.009	-1.036	-1.074	0.000
4	A	4	GLN	0	-0.030	-0.026	4.121	-0.662	-0.497	0.000	-0.036	-0.129	0.000
5	A	5	HIS	0	-0.036	-0.033	5.722	0.163	0.163	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.806	-0.885	6.486	-0.147	-0.147	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.022	-0.009	8.913	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.041	-0.053	10.443	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.014	0.001	13.167	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.048	-0.015	14.634	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.077	-0.027	15.574	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.004	0.000	17.765	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.013	15.023	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.016	0.019	18.275	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.005	-0.008	16.292	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.035	0.016	19.766	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.040	0.009	21.744	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.003	-0.006	19.198	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.032	-0.029	19.250	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.020	0.009	19.886	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.040	0.016	18.253	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.037	0.013	15.822	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.039	0.025	15.591	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.006	0.004	16.198	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.003	-0.001	11.905	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.007	-0.011	11.194	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.001	0.002	12.173	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.015	0.005	9.715	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.089	-0.045	4.700	0.203	0.249	-0.001	0.000	-0.045	0.000
30	A	30	PHE	0	0.029	-0.007	8.219	0.131	0.131	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.022	0.025	10.955	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.928	-0.954	3.869	-1.258	-0.944	0.000	-0.106	-0.208	-0.001
33	A	33	LEU	0	-0.021	0.001	5.035	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.001	-0.017	8.385	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.032	0.003	11.938	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.901	-0.961	14.250	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.031	-0.022	14.207	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.029	-0.004	17.603	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.006	-0.008	18.612	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.019	0.014	20.614	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.025	-0.026	23.575	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.004	0.015	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.860	-0.934	26.378	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.041	-0.030	24.107	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.838	-0.905	23.479	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.040	0.043	25.058	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.069	-0.056	23.056	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.022	-0.011	20.226	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.030	0.035	19.087	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.031	-0.007	15.666	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.906	0.950	16.858	0.177	0.177	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.091	0.039	10.696	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.071	-0.049	14.702	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.868	0.956	11.149	0.232	0.232	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.001	0.002	13.525	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.816	0.886	17.724	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.819	0.886	19.975	0.116	0.116	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.824	-0.884	22.421	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.758	-0.873	25.813	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.061	-0.041	28.217	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.792	-0.859	28.792	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.014	-0.021	27.058	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.050	-0.048	30.444	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.845	-0.920	33.907	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.000	-0.025	34.197	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.025	0.020	35.343	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.815	0.899	30.724	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.007	0.000	28.275	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.067	-0.050	31.072	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.934	0.955	32.814	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.032	0.006	26.038	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.023	-0.009	25.621	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.877	-0.935	29.526	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.030	-0.001	30.391	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.048	-0.014	24.648	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.017	-0.006	25.982	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.732	0.820	21.349	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.013	0.001	21.392	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.757	-0.840	19.260	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.001	-0.004	16.192	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.002	0.014	19.452	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.017	-0.007	16.549	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.025	-0.014	20.018	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.038	19.406	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.044	-0.002	21.562	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.004	-0.012	24.805	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.059	-0.024	27.067	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.016	-0.020	29.447	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.884	0.929	31.585	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.803	-0.874	33.052	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.890	0.920	35.379	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.876	-0.929	38.490	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.759	-0.870	34.037	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.056	-0.046	38.947	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.799	-0.860	42.389	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.036	0.014	42.124	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.029	0.011	42.319	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.042	-0.055	38.059	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.009	-0.011	37.935	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.833	-0.909	37.526	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.860	0.938	36.318	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.006	0.004	32.326	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.012	-0.005	32.989	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.846	0.907	33.827	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.023	0.015	28.968	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.036	-0.031	28.941	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.001	0.002	29.038	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.032	-0.011	31.422	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.046	0.026	30.530	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.027	0.031	27.392	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.005	0.019	28.599	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.016	-0.001	31.224	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.037	0.008	26.798	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.025	-0.034	27.294	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.033	0.018	28.281	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.025	-0.002	30.201	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.015	0.014	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.736	0.842	27.646	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.031	0.015	29.298	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.020	-0.002	26.730	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.008	0.001	22.827	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.033	0.015	25.990	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.080	-0.033	27.982	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.889	0.935	23.922	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.006	0.034	24.897	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.010	-0.001	21.276	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.066	-0.026	18.760	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.034	0.016	21.175	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.014	0.010	16.227	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.001	-0.015	20.380	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.017	0.025	17.926	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.035	0.020	21.879	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.002	-0.017	23.261	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.048	0.041	22.330	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.021	-0.006	26.124	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.007	-0.007	27.208	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.075	-0.039	28.590	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.022	0.024	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.051	0.025	31.888	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.011	-0.035	32.054	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.022	0.018	34.598	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.870	-0.913	35.076	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.825	0.909	30.703	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.042	0.023	34.194	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.030	0.028	35.726	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.002	-0.014	25.561	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.021	31.082	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.020	0.014	32.118	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.046	-0.032	30.973	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.905	0.953	25.133	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.039	0.038	28.549	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.021	-0.009	31.173	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.024	0.015	25.767	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.001	0.029	26.202	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.042	0.016	28.267	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.016	0.020	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.006	-0.012	24.640	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.909	0.950	27.585	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.012	-0.009	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.008	-0.016	28.812	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.041	0.001	26.992	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.065	-0.031	28.434	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.851	-0.913	31.959	0.018	0.018	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.008	-0.033	27.738	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.008	0.011	28.950	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.012	-0.013	29.872	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.821	-0.886	30.031	0.018	0.018	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.815	0.900	26.182	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.020	0.006	24.650	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.801	0.909	17.689	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.007	0.006	22.688	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.013	-0.030	20.205	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.015	0.000	21.168	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.040	0.029	15.108	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.010	-0.008	19.361	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.003	0.004	18.380	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.000	-0.008	19.459	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.039	-0.023	21.259	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.017	0.000	16.106	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.798	-0.877	17.943	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.008	-0.004	17.428	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.011	-0.005	19.585	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.002	0.008	21.142	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.027	0.022	23.593	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.012	-0.005	24.992	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.014	0.004	25.939	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.015	-0.011	25.403	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.814	0.882	21.483	0.019	0.019	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.019	0.008	27.426	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.838	-0.908	30.946	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.039	0.004	30.997	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.751	-0.835	31.867	0.025	0.025	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.013	-0.012	30.929	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.007	0.005	26.666	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.784	0.874	28.222	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.835	0.889	30.367	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.002	0.005	24.981	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.003	0.025	22.801	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.027	0.005	26.597	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.851	0.929	28.315	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	-0.026	21.797	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.008	0.003	22.839	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.033	-0.007	16.535	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.038	-0.015	20.061	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.759	0.841	13.503	-0.125	-0.125	0.000	0.000	0.000	0.000
206	A	206	TRP	0	0.022	0.003	19.091	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.000	0.007	16.065	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.859	-0.951	12.126	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.012	0.008	13.036	0.032	0.032	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.023	-0.012	7.863	0.049	0.049	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.755	-0.818	8.777	0.274	0.274	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.015	0.007	10.474	0.076	0.076	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.010	0.010	9.461	0.024	0.024	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.018	-0.012	6.997	0.066	0.066	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.015	0.000	8.445	0.011	0.011	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.001	-0.015	11.955	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.017	0.015	8.688	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.005	0.022	10.677	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.001	-0.007	11.915	-0.071	-0.071	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.009	0.012	14.487	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.048	0.039	13.664	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.014	-0.018	13.581	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.010	0.004	14.244	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.004	0.014	15.202	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.017	-0.021	17.611	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.032	-0.013	20.369	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.017	0.000	19.403	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.065	0.032	21.809	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.016	0.007	24.305	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.037	-0.009	21.890	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.009	-0.026	22.187	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.006	0.011	14.983	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.017	0.010	19.125	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.000	-0.007	14.205	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.774	-0.910	17.178	0.079	0.079	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.040	0.023	18.314	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.029	0.005	19.436	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.002	-0.005	22.423	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.036	-0.042	23.439	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.061	-0.023	24.999	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.009	0.023	27.438	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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