FMO DATABASE

FMODB ID: 3QY1L

Calculation Name: 4IS4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IS4

Chain ID: A

ChEMBL ID:

UniProt ID: O04998

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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5088469.131008
FMO2-HF: Nuclear repulsion	4957909.757972
FMO2-HF: Total energy	-130559.373037
FMO2-MP2: Total energy	-130942.658189

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.
-5.935	-1.545	0.778	-1.593	-3.576	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 : 0.028 / q_NPA : -0.001

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	-0.013	-0.014	3.117	-2.834	-0.739	0.044	-0.851	-1.288	0.000
4	A	4	LEU	0	-0.024	0.006	3.090	-1.153	0.568	0.735	-0.588	-1.869	0.001
5	A	5	SER	0	0.023	-0.003	4.058	-0.519	-0.036	0.000	-0.145	-0.338	0.000
6	A	6	ASP	-1	-0.822	-0.899	5.369	-0.252	-0.161	-0.001	-0.009	-0.081	0.000
7	A	7	LEU	0	-0.041	-0.017	7.906	0.198	0.198	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.034	-0.019	5.182	0.076	0.076	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.072	-0.046	7.732	0.176	0.176	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.011	0.011	10.860	0.107	0.107	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.009	0.002	13.902	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.020	-0.002	16.300	0.047	0.047	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.015	-0.024	18.999	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.917	-0.933	19.834	-0.162	-0.162	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.097	-0.055	20.727	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.093	-0.037	22.819	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.791	-0.877	24.222	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.830	0.894	24.241	0.089	0.089	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.009	0.015	21.811	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.020	-0.015	16.922	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.017	0.004	20.572	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.746	-0.849	16.714	-0.342	-0.342	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.042	-0.048	20.325	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.021	-0.003	20.062	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.035	-0.012	23.163	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.024	0.019	24.576	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.024	0.022	26.313	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.017	-0.008	27.496	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.085	-0.078	27.504	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.045	-0.019	29.948	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.014	-0.015	25.080	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.783	-0.836	23.682	-0.173	-0.173	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.031	0.025	21.140	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.801	0.898	21.013	0.162	0.162	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.007	-0.026	18.192	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.842	0.942	19.004	0.149	0.149	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.020	0.020	18.049	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.833	0.921	19.915	0.156	0.156	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.015	0.006	22.123	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.022	-0.009	23.280	0.016	0.016	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.000	-0.023	26.054	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.032	0.021	27.356	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.000	0.001	26.025	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.023	-0.006	27.027	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.018	0.008	27.586	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.769	-0.839	29.885	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.050	0.014	30.774	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.078	-0.063	32.144	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.827	0.893	33.879	0.104	0.104	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.013	0.030	27.668	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.025	0.003	29.674	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.924	0.975	30.442	0.085	0.085	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.019	-0.004	22.902	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.004	-0.004	29.171	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.032	-0.038	26.719	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.701	-0.779	28.002	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.051	0.016	28.547	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.035	-0.038	30.882	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.026	-0.040	25.796	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.082	-0.071	25.580	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.029	-0.008	27.798	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.006	0.011	29.159	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	0.009	32.795	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.012	0.001	34.982	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.011	0.001	36.908	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.019	-0.021	38.203	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.899	-0.941	37.529	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.014	-0.032	32.733	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.871	-0.923	32.951	-0.086	-0.086	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.031	-0.011	31.210	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.031	-0.012	31.544	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.016	-0.010	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.006	-0.031	30.770	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.044	0.003	29.582	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.096	-0.048	30.022	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	-0.003	28.945	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.041	-0.021	25.562	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.013	0.017	22.988	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.865	0.925	20.290	0.299	0.299	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.773	-0.883	15.423	-0.515	-0.515	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.019	-0.013	15.173	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.042	-0.016	10.921	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.801	0.870	11.524	0.362	0.362	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.005	0.036	13.899	0.115	0.115	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.076	0.037	16.187	0.037	0.037	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.024	-0.022	19.333	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.005	0.016	16.955	0.054	0.054	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.029	-0.009	20.083	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	0.005	17.497	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.010	-0.012	21.533	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.034	0.041	24.209	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.039	-0.024	26.465	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.734	-0.839	28.761	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.002	0.001	29.679	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.076	-0.067	32.749	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.022	0.005	35.327	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.023	0.001	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.036	-0.009	38.637	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.002	0.012	40.068	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.890	-0.945	40.462	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.027	-0.006	37.667	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.016	0.011	33.094	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.024	0.004	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.015	0.013	32.201	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.069	-0.027	33.450	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.920	0.952	34.232	0.110	0.110	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.810	0.887	31.899	0.141	0.141	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.064	0.039	35.251	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.001	-0.009	38.195	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.025	0.015	37.067	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.018	0.003	37.582	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.904	0.958	39.446	0.077	0.077	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.024	-0.005	42.309	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.001	-0.015	38.020	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.046	-0.023	42.294	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.017	0.010	44.287	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.022	-0.004	47.527	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.874	-0.945	49.686	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.039	-0.018	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.003	-0.007	44.785	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.022	-0.015	45.851	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.756	-0.825	47.850	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.022	-0.007	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.014	0.019	41.576	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.023	-0.028	38.597	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.023	-0.042	35.803	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.027	0.007	34.150	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.044	-0.017	30.778	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.799	-0.871	30.629	-0.145	-0.145	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.054	-0.036	25.685	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.717	-0.846	26.447	-0.175	-0.175	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.003	-0.009	20.213	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.015	-0.012	22.891	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.005	0.010	16.946	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.033	-0.024	18.480	0.030	0.030	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.041	0.016	16.846	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.967	0.973	11.928	0.369	0.369	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.901	-0.933	16.824	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.057	-0.047	18.754	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.058	-0.025	20.848	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.037	0.025	22.110	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.010	0.007	21.521	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.019	-0.005	16.116	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.053	0.001	20.096	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.003	-0.008	22.530	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.001	0.012	25.435	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.003	-0.021	27.808	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.020	-0.001	29.232	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.004	30.828	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.006	-0.049	31.395	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.010	0.007	30.275	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.008	0.011	33.342	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.039	-0.028	34.313	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.024	-0.023	35.940	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.028	0.015	33.172	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.039	-0.020	29.723	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.044	0.010	26.379	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.007	0.025	27.616	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.065	-0.034	27.864	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.027	0.039	27.657	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.026	-0.028	25.240	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.050	0.023	24.260	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.017	-0.003	21.032	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.829	-0.889	22.180	-0.134	-0.134	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.756	0.864	24.428	0.134	0.134	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.007	0.000	22.246	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.032	-0.023	19.482	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.093	0.040	16.019	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.932	0.976	16.641	0.232	0.232	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.926	-0.952	12.691	-0.545	-0.545	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.006	-0.005	13.037	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.019	0.013	14.674	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.883	-0.962	17.437	-0.334	-0.334	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.066	-0.027	13.505	0.009	0.009	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.000	-0.007	15.524	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.024	0.016	17.532	0.025	0.025	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.953	0.967	17.582	0.412	0.412	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.013	0.014	15.588	0.018	0.018	0.000	0.000	0.000	0.000
179	A	179	CYS	0	0.009	0.000	17.610	0.028	0.028	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.026	-0.006	21.001	0.024	0.024	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.072	-0.045	18.112	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.010	-0.005	20.107	0.016	0.016	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.004	0.002	21.645	0.021	0.021	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.035	-0.012	22.547	0.019	0.019	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.038	-0.005	26.128	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.052	-0.034	22.790	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.036	-0.042	26.836	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.013	0.003	27.703	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.004	-0.002	22.099	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.054	-0.036	25.688	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.064	0.035	25.076	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.812	-0.918	25.781	-0.137	-0.137	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.022	-0.016	28.468	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.065	-0.004	27.859	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.002	0.003	24.316	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.044	0.012	21.249	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.089	-0.048	21.992	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.072	-0.037	20.683	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.838	-0.899	24.379	-0.166	-0.166	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.025	-0.020	22.330	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.034	-0.025	25.952	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.007	-0.007	26.779	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.025	0.035	29.509	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.042	-0.019	32.720	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.001	-0.007	31.346	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.015	-0.011	34.411	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.000	-0.011	36.668	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.015	-0.012	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.024	-0.024	32.415	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.059	0.022	31.219	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.015	0.008	30.918	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.768	-0.827	28.899	-0.164	-0.164	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.760	-0.862	26.880	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.012	0.020	25.826	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.006	-0.018	25.111	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.003	0.004	22.672	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.027	0.011	21.202	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.772	0.877	20.851	0.168	0.168	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.024	-0.002	16.755	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.009	-0.018	16.406	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.015	0.005	15.781	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.909	-0.951	15.561	-0.371	-0.371	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.796	0.853	11.089	0.576	0.576	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.005	0.005	11.308	-0.143	-0.143	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.022	11.161	-0.094	-0.094	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.847	-0.879	9.475	-0.749	-0.749	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.044	-0.021	6.083	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.031	-0.009	6.725	-0.336	-0.336	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.044	-0.013	9.107	0.107	0.107	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.079	-0.042	10.038	0.148	0.148	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.002	0.006	13.579	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.032	0.012	16.722	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.008	0.008	19.120	0.022	0.022	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.063	0.020	20.961	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.846	-0.906	25.417	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.010	-0.003	28.239	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.808	0.895	30.606	0.104	0.104	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.002	0.017	25.371	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.007	0.012	26.237	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.030	-0.023	28.818	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.017	0.020	31.995	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.944	-0.964	34.724	-0.081	-0.081	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.048	0.002	26.366	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.015	0.007	31.924	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.063	0.061	31.305	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.144	-0.072	32.117	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.014	-0.004	32.207	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.015	-0.002	30.663	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.005	-0.002	32.468	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.005	-0.004	34.677	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.048	-0.032	35.919	0.015	0.015	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.003	-0.021	38.225	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.038	0.021	40.972	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.025	-0.035	42.770	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.854	0.903	45.425	0.070	0.070	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.030	-0.045	47.000	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.102	-0.020	46.743	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.920	0.947	42.506	0.094	0.094	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.844	-0.884	47.071	-0.070	-0.070	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.004	-0.019	50.431	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.055	0.033	53.743	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.015	0.023	50.850	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.028	-0.058	51.274	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.821	-0.909	52.383	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.066	-0.036	50.836	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.012	0.009	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.808	0.911	50.237	0.055	0.055	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.983	1.001	52.829	0.054	0.054	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.015	0.001	48.501	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.011	-0.003	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.924	-0.976	49.798	-0.056	-0.056	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.779	0.892	51.027	0.063	0.063	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.025	0.004	44.747	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.013	-0.013	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.079	-0.052	50.824	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.854	0.910	47.634	0.069	0.069	0.000	0.000	0.000	0.000
277	A	277	HIS	0	-0.001	0.000	45.778	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.918	0.960	46.329	0.057	0.057	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.775	-0.883	46.211	-0.065	-0.065	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.005	0.006	42.934	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.042	-0.024	41.933	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.038	-0.014	41.486	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.001	0.020	40.737	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.083	-0.067	36.825	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	302	ASN	0	0.043	0.022	45.126	0.001	0.001	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.020	-0.017	47.153	0.003	0.003	0.000	0.000	0.000	0.000
287	A	304	PHE	0	0.018	0.036	47.258	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	305	SER	0	0.026	-0.001	48.417	0.002	0.002	0.000	0.000	0.000	0.000
289	A	306	TRP	0	0.032	0.016	47.952	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.034	0.020	48.383	0.003	0.003	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.027	0.027	47.479	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.004	-0.016	45.318	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	310	ASN	0	-0.006	0.008	45.566	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	311	ARG	1	0.986	0.995	39.569	0.087	0.087	0.000	0.000	0.000	0.000
295	A	312	GLY	0	-0.016	0.001	43.477	0.003	0.003	0.000	0.000	0.000	0.000
296	A	313	ALA	0	-0.011	-0.011	44.368	0.001	0.001	0.000	0.000	0.000	0.000
297	A	314	SER	0	0.010	0.005	43.854	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	315	VAL	0	0.021	0.014	43.319	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	316	ARG	1	0.824	0.912	41.716	0.092	0.092	0.000	0.000	0.000	0.000
300	A	317	VAL	0	0.032	0.013	44.420	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	318	GLY	0	0.059	0.035	44.321	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	319	ARG	1	0.971	0.955	45.135	0.075	0.075	0.000	0.000	0.000	0.000
303	A	320	ASP	-1	-0.824	-0.897	44.710	-0.079	-0.079	0.000	0.000	0.000	0.000
304	A	321	THR	0	0.040	0.032	45.428	0.002	0.002	0.000	0.000	0.000	0.000
305	A	322	GLU	-1	-0.897	-0.937	47.674	-0.062	-0.062	0.000	0.000	0.000	0.000
306	A	323	LYS	1	0.701	0.845	47.040	0.077	0.077	0.000	0.000	0.000	0.000
307	A	324	ASP	-1	-0.841	-0.916	47.918	-0.070	-0.070	0.000	0.000	0.000	0.000
308	A	325	GLY	0	0.000	0.000	51.055	0.001	0.001	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.812	0.912	48.623	0.069	0.069	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.009	-0.001	45.597	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	328	TYR	0	-0.055	-0.025	40.090	0.000	0.000	0.000	0.000	0.000	0.000
312	A	329	PHE	0	0.016	0.001	43.509	0.004	0.004	0.000	0.000	0.000	0.000
313	A	330	GLU	-1	-0.739	-0.867	38.424	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	331	ASP	-1	-0.746	-0.836	40.068	-0.087	-0.087	0.000	0.000	0.000	0.000
315	A	332	ARG	1	0.771	0.861	37.186	0.104	0.104	0.000	0.000	0.000	0.000
316	A	333	ARG	1	0.753	0.842	38.923	0.083	0.083	0.000	0.000	0.000	0.000
317	A	334	PRO	0	-0.042	-0.007	35.245	0.002	0.002	0.000	0.000	0.000	0.000
318	A	335	SER	0	0.054	0.024	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	336	SER	0	-0.001	-0.024	28.778	0.002	0.002	0.000	0.000	0.000	0.000
320	A	337	ASN	0	0.002	0.011	28.674	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	338	MET	0	-0.011	0.031	29.684	0.000	0.000	0.000	0.000	0.000	0.000
322	A	339	ASP	-1	-0.700	-0.873	30.636	-0.154	-0.154	0.000	0.000	0.000	0.000
323	A	340	PRO	0	0.026	0.014	29.782	0.010	0.010	0.000	0.000	0.000	0.000
324	A	341	TYR	0	-0.009	-0.032	30.264	0.007	0.007	0.000	0.000	0.000	0.000
325	A	342	VAL	0	-0.020	0.012	34.860	0.008	0.008	0.000	0.000	0.000	0.000
326	A	343	VAL	0	0.030	0.023	36.002	0.006	0.006	0.000	0.000	0.000	0.000
327	A	344	THR	0	-0.006	-0.020	35.372	0.007	0.007	0.000	0.000	0.000	0.000
328	A	345	SER	0	-0.042	-0.015	38.230	0.007	0.007	0.000	0.000	0.000	0.000
329	A	346	MET	0	0.027	0.011	40.521	0.005	0.005	0.000	0.000	0.000	0.000
330	A	347	ILE	0	0.000	0.014	39.823	0.005	0.005	0.000	0.000	0.000	0.000
331	A	348	ALA	0	0.026	0.036	42.704	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.872	-0.928	44.488	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	350	THR	0	0.047	0.011	46.330	0.005	0.005	0.000	0.000	0.000	0.000
334	A	351	THR	0	-0.056	-0.049	46.366	0.003	0.003	0.000	0.000	0.000	0.000
335	A	352	LEU	0	-0.032	0.000	46.876	0.003	0.003	0.000	0.000	0.000	0.000
336	A	353	LEU	0	0.007	0.011	47.042	0.003	0.003	0.000	0.000	0.000	0.000
337	A	354	TRP	0	-0.001	0.004	50.413	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	LYS	1	0.833	0.914	52.115	0.059	0.059	0.000	0.000	0.000	0.000
339	A	356	PRO	0	-0.010	0.015	55.891	0.001	0.001	0.000	0.000	0.000	0.000

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