FMO DATABASE

FMODB ID: K9173

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2832906.868144
FMO2-HF: Nuclear repulsion	2742845.912228
FMO2-HF: Total energy	-90060.955917
FMO2-MP2: Total energy	-90323.174095

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.
-3.551	-1.076	-0.027	-1.113	-1.335	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 : -0.004 / q_NPA : -0.008

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	-0.030	-0.013	3.831	-2.507	-0.386	-0.025	-1.047	-1.049	0.001
4	A	4	GLN	0	-0.022	-0.011	4.313	-0.576	-0.438	-0.001	-0.017	-0.120	0.000
5	A	5	HIS	0	0.021	-0.010	5.989	0.210	0.210	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.841	-0.916	6.829	-0.262	-0.262	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.044	-0.014	9.211	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.063	-0.058	10.946	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.025	0.012	13.296	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.067	-0.027	14.846	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.054	-0.023	16.061	0.025	0.025	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.027	-0.011	18.046	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.011	15.348	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	0.015	18.603	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.003	-0.004	16.687	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.038	0.019	20.095	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.033	0.001	21.832	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.002	-0.012	19.522	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.038	-0.029	19.323	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.039	0.017	20.055	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.034	0.012	18.412	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.040	0.010	15.923	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.036	0.024	15.655	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.008	0.012	16.310	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.016	-0.002	11.838	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.014	-0.011	11.304	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.005	0.004	12.481	0.019	0.019	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.007	-0.006	10.197	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.075	-0.031	5.237	0.176	0.176	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.049	0.005	8.565	0.070	0.070	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.012	0.012	11.279	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.987	-1.003	4.159	-0.835	-0.619	-0.001	-0.049	-0.166	0.000
33	A	33	LEU	0	-0.046	0.006	5.628	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.015	-0.016	8.880	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.027	0.003	12.326	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.912	-0.964	14.628	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.017	-0.013	14.569	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.026	0.000	17.836	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.005	-0.010	18.795	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.008	0.002	20.755	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.026	-0.021	23.799	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.016	0.014	25.890	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.906	-0.946	26.570	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.017	-0.009	24.708	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.884	-0.950	23.794	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.042	0.032	25.410	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.043	-0.042	23.334	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.039	-0.020	20.259	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.010	0.030	19.228	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.036	0.001	15.833	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.934	0.957	16.900	0.148	0.148	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.083	0.022	11.181	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.064	-0.041	15.288	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.953	0.996	12.293	0.268	0.268	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.018	0.007	13.794	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.928	0.981	17.894	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.843	0.924	20.524	0.087	0.087	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.908	-0.967	22.943	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.807	-0.902	26.178	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.062	-0.054	28.610	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.807	-0.858	29.270	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.006	-0.022	27.318	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.085	-0.071	30.937	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.895	-0.944	34.197	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.012	-0.020	34.901	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.016	0.010	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.911	0.957	31.487	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.010	0.006	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.003	0.001	31.580	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.957	0.978	33.491	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.023	0.003	26.487	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.000	-0.024	26.404	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.927	-0.970	29.961	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.040	-0.004	30.689	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.066	-0.022	24.873	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.016	0.006	26.245	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.781	0.839	21.536	0.043	0.043	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.004	-0.006	21.943	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.741	-0.823	19.510	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.017	0.003	16.780	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.006	0.013	19.907	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.016	0.001	16.878	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.035	-0.030	20.329	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.015	-0.030	19.963	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.064	-0.014	22.083	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.010	0.000	25.199	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.066	-0.032	27.060	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.012	-0.024	29.530	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.908	0.945	31.692	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.810	-0.899	32.806	0.028	0.028	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.935	0.953	35.362	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.882	-0.938	38.650	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.761	-0.875	34.223	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.113	-0.083	39.125	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.848	-0.904	42.455	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.046	0.013	42.486	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.053	0.030	42.732	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.068	-0.047	38.291	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.009	0.000	38.307	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.939	-0.986	37.962	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.888	0.956	36.260	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.009	0.000	32.677	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.006	0.003	33.364	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.942	0.982	34.266	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.012	0.000	29.105	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.028	-0.015	29.268	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.008	0.009	29.458	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.048	-0.027	31.932	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.054	0.031	30.208	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.024	0.027	27.759	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.014	0.009	29.023	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.016	-0.005	31.837	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.040	0.014	27.167	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.017	-0.024	27.823	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.038	0.028	28.805	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.019	-0.004	30.539	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.007	0.004	26.119	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.757	0.874	28.206	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.034	0.015	29.799	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.004	0.002	27.110	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.038	-0.016	23.282	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.040	0.027	26.346	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.143	-0.064	28.079	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.885	0.930	24.093	0.030	0.030	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.004	0.020	24.834	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.034	0.013	21.611	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.084	-0.037	19.299	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.029	0.017	21.706	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.004	0.005	16.448	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.005	-0.016	20.600	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.027	0.024	18.516	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.005	-0.001	22.211	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.022	-0.008	23.798	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.034	0.039	22.968	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.038	-0.023	26.220	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.004	0.004	27.517	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.048	-0.008	28.215	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.027	-0.016	27.997	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.075	0.039	32.135	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.021	-0.038	32.653	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.029	0.019	34.720	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.832	-0.909	35.022	0.029	0.029	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.817	0.930	30.658	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.038	0.029	34.426	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.052	0.033	36.021	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.029	-0.021	25.799	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.031	-0.021	31.364	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.038	0.024	32.569	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.063	-0.038	31.217	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.892	0.944	25.283	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.042	0.027	29.289	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.026	-0.016	31.899	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.030	0.019	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.004	0.024	26.760	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.062	0.023	28.802	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.017	0.012	29.905	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.005	-0.004	25.077	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.891	0.938	27.969	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.023	-0.010	30.048	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.006	-0.002	29.262	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.025	0.010	27.464	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.083	-0.042	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.884	-0.927	32.451	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.006	-0.044	28.113	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.033	0.032	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.028	-0.019	30.061	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.855	-0.915	30.538	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.890	0.937	26.162	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.010	0.023	24.960	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.784	0.900	18.214	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.026	0.009	23.464	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.002	-0.004	20.390	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.010	0.000	21.509	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.052	0.037	15.304	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.023	-0.005	19.574	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.003	0.008	18.422	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.024	-0.008	19.318	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.044	-0.014	21.234	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.029	-0.012	16.270	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.835	-0.916	18.094	0.050	0.050	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.000	-0.006	17.651	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.018	-0.012	19.412	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.003	0.003	21.294	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.011	0.014	23.618	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.014	0.003	24.561	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.006	-0.004	25.708	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.010	-0.005	25.761	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.874	0.932	21.694	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.031	-0.006	27.465	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.883	-0.929	30.728	0.036	0.036	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.047	0.004	30.975	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.840	-0.905	31.985	0.048	0.048	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.022	-0.012	30.861	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	THR	0	0.042	0.024	26.470	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.832	0.914	28.187	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.930	0.963	30.303	-0.041	-0.041	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.002	0.004	25.001	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.015	0.006	22.742	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.026	-0.003	26.446	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.900	0.958	28.257	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.005	-0.019	21.529	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.010	0.009	22.445	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.033	-0.021	16.341	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.038	0.003	20.083	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.800	0.861	13.178	-0.214	-0.214	0.000	0.000	0.000	0.000
206	A	206	TRP	0	0.000	-0.002	18.929	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.014	0.005	15.813	0.016	0.016	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.869	-0.940	12.197	0.081	0.081	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.007	-0.008	13.057	0.027	0.027	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.024	-0.008	8.249	0.031	0.031	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.759	-0.847	8.939	0.391	0.391	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.022	-0.007	10.569	0.021	0.021	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.006	-0.002	9.807	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.034	0.026	6.945	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.011	0.003	8.812	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.012	-0.015	12.212	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.029	0.020	9.075	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.002	0.017	11.120	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.008	-0.011	12.272	-0.066	-0.066	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.040	-0.009	14.848	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.069	0.053	14.006	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.000	-0.024	13.862	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.009	0.001	14.473	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.012	0.003	15.434	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.002	-0.002	17.933	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.007	-0.005	20.706	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.032	-0.006	19.463	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.047	0.010	22.135	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.035	0.020	24.548	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.050	-0.009	22.158	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.006	-0.019	22.590	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.007	0.010	15.546	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.005	0.006	19.405	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.001	-0.004	14.169	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.763	-0.914	17.263	0.107	0.107	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.036	0.019	18.089	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.042	0.012	19.217	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.059	-0.018	22.301	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.028	-0.044	23.821	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.076	-0.029	24.924	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.041	0.006	27.396	-0.005	-0.005	0.000	0.000	0.000	0.000

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