FMO DATABASE

FMODB ID: Q1Q2Y

Calculation Name: 4ILL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ILL

Chain ID: A

ChEMBL ID:

UniProt ID: Q97WV8

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4060408.347383
FMO2-HF: Nuclear repulsion	3950094.505723
FMO2-HF: Total energy	-110313.84166
FMO2-MP2: Total energy	-110641.979497

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.
-15.411	-10.629	5.642	-3.51	-6.915	-0.022

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 : -0.018 / q_NPA : -0.010

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	LEU	0	0.053	0.021	3.887	-1.757	-0.320	-0.011	-0.637	-0.789	0.003
4	A	4	ILE	0	-0.030	-0.001	6.533	0.639	0.639	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.028	0.016	9.751	-0.237	-0.237	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.838	0.889	12.653	0.326	0.326	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.017	0.017	15.879	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.006	0.011	19.205	0.048	0.048	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.014	-0.011	22.177	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.022	-0.025	25.689	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.029	-0.029	29.061	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.001	0.003	31.577	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.021	0.011	35.316	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	-0.012	37.393	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.034	-0.020	40.268	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.797	-0.900	41.770	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.023	-0.004	38.667	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.017	0.008	41.472	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.010	0.010	35.294	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.002	0.017	34.127	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.002	0.021	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.024	-0.031	30.374	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.044	-0.005	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.012	-0.015	26.935	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.759	0.859	28.254	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.006	0.013	30.449	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.061	0.037	25.069	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.878	0.945	24.273	-0.162	-0.162	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.001	0.005	26.548	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.020	0.030	27.559	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.054	0.055	21.330	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.058	-0.049	24.927	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.083	-0.061	26.999	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.005	0.002	25.602	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.844	0.923	26.653	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.007	0.001	23.627	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.051	-0.024	18.332	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.055	0.032	20.835	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.056	-0.052	16.960	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.017	-0.010	15.501	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.880	0.943	18.749	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.856	-0.915	18.731	0.265	0.265	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.020	0.009	14.539	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.001	0.000	18.419	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.083	-0.068	21.627	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.053	-0.049	19.681	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.952	0.968	21.885	-0.275	-0.275	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.843	-0.867	18.420	0.549	0.549	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.870	0.911	19.943	-0.571	-0.571	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.034	-0.031	17.295	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.832	0.936	15.861	-0.307	-0.307	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.022	11.798	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.001	-0.014	14.238	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.081	-0.030	16.994	0.018	0.018	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.031	0.013	19.739	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.027	-0.016	22.751	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.023	-0.021	25.198	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.066	0.047	28.337	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.027	-0.019	30.577	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.043	0.019	31.492	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.020	0.011	34.344	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.037	0.028	31.404	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.927	0.966	31.327	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.851	0.902	25.048	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.018	0.015	31.589	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.014	-0.005	34.296	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.048	0.014	32.600	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.048	-0.043	37.301	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.028	-0.036	39.038	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.016	0.032	41.373	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.036	0.016	42.719	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.054	0.033	44.831	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.833	0.903	41.299	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.033	0.021	41.562	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.056	-0.025	38.005	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.067	0.034	41.399	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.968	0.990	41.089	0.022	0.022	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.013	0.020	40.708	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.115	-0.066	38.555	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.979	0.985	33.552	0.070	0.070	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.023	-0.005	32.632	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.041	0.027	28.068	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.064	-0.045	26.050	0.019	0.019	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.025	0.012	20.273	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.003	0.012	19.094	0.042	0.042	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.012	0.004	15.779	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.000	-0.011	13.647	0.091	0.091	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.021	-0.024	8.486	0.044	0.044	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.004	-0.009	9.973	0.179	0.179	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.027	0.014	8.270	-0.406	-0.406	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.009	0.021	9.696	-0.109	-0.109	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.013	-0.003	11.931	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.030	0.010	12.613	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.008	-0.001	11.967	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.017	0.003	14.525	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.765	-0.853	17.796	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.072	-0.038	14.985	0.028	0.028	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.017	0.007	18.350	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.796	-0.884	21.412	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.895	-0.958	23.964	-0.139	-0.139	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.002	0.003	27.060	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.003	0.001	30.909	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.038	0.014	28.250	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.807	-0.890	33.908	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.052	-0.049	33.245	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.012	0.000	35.825	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.009	-0.013	32.936	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.056	0.041	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.836	0.909	37.503	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.018	-0.021	33.982	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.039	0.020	32.422	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.051	-0.018	27.387	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.040	0.024	28.526	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.003	0.005	21.857	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.983	-0.979	24.675	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.010	-0.018	20.451	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.032	0.014	16.026	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.815	-0.865	14.032	-0.319	-0.319	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.010	-0.010	9.177	0.054	0.054	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.002	0.006	8.342	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.799	-0.897	2.490	-11.308	-8.748	2.400	-1.900	-3.060	-0.024
122	A	122	VAL	0	-0.014	-0.026	3.965	0.406	0.676	0.001	-0.032	-0.240	0.000
123	A	123	GLU	-1	-0.844	-0.896	2.359	-1.957	-1.691	3.252	-0.904	-2.615	-0.001
124	A	124	LYS	1	0.904	0.937	4.057	4.026	4.275	0.000	-0.037	-0.211	0.000
125	A	125	LEU	0	-0.019	-0.004	7.569	0.054	0.054	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.793	0.877	5.279	-1.437	-1.437	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.813	-0.917	8.831	-0.780	-0.780	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.840	-0.898	12.312	-0.208	-0.208	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.063	-0.024	13.758	0.038	0.038	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.740	-0.841	15.258	0.052	0.052	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.835	0.908	16.693	0.305	0.305	0.000	0.000	0.000	0.000
132	A	132	HIS	1	0.795	0.887	18.219	0.064	0.064	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.017	0.009	19.199	0.042	0.042	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.030	-0.010	21.885	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.844	-0.915	23.865	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.024	-0.017	25.612	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.010	-0.004	22.049	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.802	0.881	24.914	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.008	0.003	23.118	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.890	0.928	25.576	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.031	-0.018	25.779	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.015	-0.002	25.716	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.043	-0.025	26.760	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.043	0.006	28.754	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.005	0.014	25.921	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.004	0.005	27.338	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.049	0.023	24.593	0.025	0.025	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.009	-0.011	27.583	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.076	0.022	28.353	0.021	0.021	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.821	0.905	30.192	-0.216	-0.216	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.032	-0.004	23.644	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.017	-0.001	25.838	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.032	-0.007	28.396	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.053	0.023	29.000	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.043	0.012	26.206	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.022	0.028	28.865	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.021	0.008	32.071	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.078	-0.048	29.837	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.916	-0.955	31.926	0.249	0.249	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.976	0.987	34.581	-0.178	-0.178	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.038	0.011	35.641	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.977	1.002	30.588	-0.277	-0.277	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.980	0.964	35.147	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.023	0.035	36.930	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	HIS	0	0.044	0.024	34.918	0.023	0.023	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.009	-0.003	34.188	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.012	0.015	34.530	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.032	-0.045	29.043	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.022	0.017	31.381	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.031	-0.022	32.056	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.027	0.021	33.888	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.029	-0.003	28.569	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.077	0.045	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.079	0.027	25.632	0.017	0.017	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.045	0.025	25.171	0.023	0.023	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.056	-0.024	24.775	0.031	0.031	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.004	-0.002	23.093	0.028	0.028	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.052	0.021	20.663	0.033	0.033	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.035	0.021	19.705	0.065	0.065	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.017	-0.007	20.112	0.042	0.042	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.039	0.027	17.428	0.041	0.041	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.013	-0.001	15.137	0.044	0.044	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.044	-0.032	15.189	0.149	0.149	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.023	-0.005	14.080	0.081	0.081	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.002	-0.006	9.460	0.250	0.250	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.065	-0.037	10.590	0.284	0.284	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.054	-0.031	11.634	0.248	0.248	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.025	0.015	7.967	0.115	0.115	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.023	-0.005	6.251	0.216	0.216	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.019	0.019	7.629	0.485	0.485	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.816	0.916	10.367	-1.345	-1.345	0.000	0.000	0.000	0.000
192	A	192	LYS	1	1.002	0.993	12.253	-1.212	-1.212	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.870	-0.936	15.726	0.838	0.838	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.004	-0.011	15.551	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.772	-0.879	18.965	0.574	0.574	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.013	-0.003	22.301	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.955	0.976	16.414	-0.820	-0.820	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.015	0.009	20.120	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.007	0.004	21.439	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.980	0.989	24.384	-0.376	-0.376	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.003	0.000	19.211	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.017	0.022	23.188	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.009	-0.005	25.042	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.022	0.009	25.015	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.014	-0.007	24.082	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.109	-0.062	26.545	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.024	0.035	29.732	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	0.004	27.648	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.094	-0.056	27.677	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.974	0.982	29.663	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.015	-0.021	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.037	-0.014	31.573	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.035	0.014	33.397	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.060	-0.039	33.233	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.823	-0.883	34.463	0.040	0.040	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.048	-0.015	31.626	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.041	0.013	35.437	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.022	-0.004	35.665	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.022	0.009	34.154	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.002	-0.010	36.046	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.001	0.008	32.986	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.004	0.001	35.656	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.029	-0.027	31.416	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.028	0.016	34.158	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.813	-0.915	36.070	0.085	0.085	0.000	0.000	0.000	0.000
226	A	226	DAS	-1	-0.791	-0.875	33.972	0.115	0.115	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.003	0.006	36.053	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.970	0.990	39.222	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.068	0.024	42.754	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.079	-0.029	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.009	-0.012	39.555	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.820	0.928	33.599	-0.128	-0.128	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.967	0.975	37.331	-0.084	-0.084	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.022	-0.004	34.146	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.934	0.960	35.328	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.029	0.013	32.279	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.007	0.005	30.295	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.028	-0.007	30.905	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.105	0.066	32.075	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.073	-0.061	29.955	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.012	0.005	28.224	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.722	-0.832	28.686	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.041	-0.024	24.026	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.734	-0.846	26.414	0.091	0.091	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.059	-0.050	23.113	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.027	0.011	25.782	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.785	-0.869	23.355	0.227	0.227	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.709	-0.815	20.149	0.165	0.165	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.860	0.893	18.375	-0.170	-0.170	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.048	18.837	0.061	0.061	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.779	0.890	20.372	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.785	0.836	14.405	-0.130	-0.130	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.871	0.933	15.717	-0.543	-0.543	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.005	-0.010	16.248	0.050	0.050	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.021	0.015	17.515	0.013	0.013	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.058	0.049	11.159	0.130	0.130	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.001	0.007	13.017	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.002	-0.005	14.980	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.027	0.021	13.692	-0.033	-0.033	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.033	0.035	11.593	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.031	-0.044	13.481	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.149	-0.080	16.074	-0.051	-0.051	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.035	-0.022	13.621	-0.030	-0.030	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.007	-0.005	11.756	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.047	0.037	16.280	0.025	0.025	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.046	-0.021	18.548	0.059	0.059	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.011	-0.008	21.076	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.882	0.939	22.215	-0.214	-0.214	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.002	-0.020	24.844	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.911	0.969	17.372	-0.421	-0.421	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.054	0.043	21.669	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.058	-0.031	22.369	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.085	0.075	24.565	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.069	-0.034	25.846	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.038	0.013	24.124	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.742	-0.824	22.804	0.044	0.044	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.029	-0.021	20.164	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.860	0.910	22.463	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.001	0.015	18.403	0.020	0.020	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.814	-0.889	21.955	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.032	0.002	19.151	0.022	0.022	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.842	0.903	25.185	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	283	LYS	1	1.005	1.022	26.510	0.088	0.088	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.000	0.015	29.087	-0.002	-0.002	0.000	0.000	0.000	0.000

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