FMO DATABASE

FMODB ID: GYYQ1

Calculation Name: 3IL7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IL7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6GIA4

Base Structure: X-ray

Registration Date: 2023-09-27

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4616894.513212
FMO2-HF: Nuclear repulsion	4496146.190062
FMO2-HF: Total energy	-120748.32315
FMO2-MP2: Total energy	-121095.295915

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.
-14.109	-5.353	7.583	-5.126	-11.213	-0.026

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 : 0.002 / q_NPA : 0.002

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	VAL	0	0.027	0.024	2.305	-0.548	1.439	2.205	-1.216	-2.976	0.000
4	A	4	GLY	0	0.032	-0.006	4.560	-0.312	-0.230	-0.001	-0.025	-0.057	0.000
5	A	5	ILE	0	-0.010	0.006	8.341	0.133	0.133	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.953	0.981	8.962	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.042	0.019	12.399	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.049	-0.016	15.595	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.023	0.014	18.396	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.016	0.003	21.667	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.010	-0.013	24.519	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.015	0.011	28.029	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.027	0.017	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.893	-0.950	34.259	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.951	0.991	37.276	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.008	-0.003	38.138	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.017	0.009	39.961	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.781	-0.903	41.240	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.070	-0.056	42.264	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.003	0.001	44.592	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.037	-0.007	45.055	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.024	-0.013	41.663	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.897	-0.948	47.677	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.064	-0.015	49.047	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.049	-0.023	45.869	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.041	-0.013	46.006	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.910	-0.924	50.442	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.075	-0.036	46.550	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.121	0.039	47.980	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.739	-0.849	45.381	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.924	-0.940	45.746	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.013	-0.008	44.449	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.057	0.022	41.633	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.002	-0.010	41.745	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.891	0.960	41.602	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.061	-0.035	42.273	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.071	-0.039	37.609	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.037	0.016	37.008	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.075	-0.015	36.123	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.810	0.887	38.481	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.910	-0.951	38.013	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.827	0.899	35.923	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.861	0.950	33.966	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.063	-0.040	35.389	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.000	-0.011	34.295	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.934	-0.954	36.401	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.992	-1.013	38.340	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.997	-0.996	39.358	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.029	0.025	33.182	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.756	-0.887	32.801	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.077	-0.069	27.779	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.003	-0.018	27.685	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.817	-0.892	27.959	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.053	-0.018	28.605	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.007	-0.017	24.270	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.007	-0.014	24.093	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.911	-0.952	25.191	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.069	-0.040	23.122	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.010	-0.018	20.650	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.028	0.024	20.696	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.868	0.941	22.499	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.023	0.025	17.616	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.007	0.012	17.531	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.008	0.004	18.522	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.923	-0.960	18.523	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.019	-0.036	14.474	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.111	-0.029	15.548	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.085	-0.038	13.638	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.010	-0.003	17.003	0.025	0.025	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.034	0.014	17.350	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.890	-0.965	18.122	-0.114	-0.114	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.902	-0.944	13.428	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.083	-0.038	12.906	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.739	-0.870	9.850	-0.327	-0.327	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.092	-0.054	12.770	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.004	0.012	14.680	0.029	0.029	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.012	-0.010	13.930	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.005	0.006	17.779	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.049	-0.009	19.946	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.010	-0.024	21.762	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.065	-0.038	25.528	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.081	-0.046	28.564	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.078	0.051	29.196	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.794	-0.894	29.745	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.032	-0.022	31.358	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.061	-0.014	30.322	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.026	-0.010	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.023	-0.008	29.184	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.027	-0.020	25.113	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.043	0.009	24.485	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.026	0.003	20.939	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.033	0.004	22.934	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.003	-0.002	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.004	0.006	21.680	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.021	-0.001	21.401	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.994	-1.001	22.950	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.888	0.946	26.302	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.073	-0.039	20.725	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.019	0.008	23.577	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.034	0.024	18.286	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.052	0.030	18.816	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.895	0.948	19.901	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.028	-0.007	15.340	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.017	-0.008	16.344	0.015	0.015	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.004	-0.007	17.428	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.041	-0.021	16.897	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.679	-0.848	20.395	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.044	-0.026	16.845	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.005	-0.008	21.858	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.067	0.025	21.815	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.032	0.022	23.933	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.041	0.007	24.420	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.001	0.016	21.801	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.041	-0.028	20.231	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.091	0.036	17.317	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.018	0.011	16.180	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.016	-0.010	15.044	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.022	0.013	15.147	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.001	0.011	12.381	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.039	-0.029	10.942	0.047	0.047	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.009	-0.017	10.511	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.031	0.008	10.492	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.920	0.972	5.248	0.713	0.713	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.080	-0.045	6.005	0.368	0.368	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.015	0.012	7.663	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.004	0.038	3.083	-1.259	-0.879	1.050	-0.335	-1.095	0.004
127	A	127	GLN	0	-0.016	-0.011	2.739	-1.428	0.076	2.520	-1.387	-2.636	-0.006
128	A	128	SER	0	-0.112	-0.077	3.490	-2.327	-2.197	0.012	0.286	-0.429	-0.002
129	A	129	GLY	0	0.012	0.006	2.919	-0.910	-0.529	0.091	-0.128	-0.343	0.000
130	A	130	ASP	-1	-0.944	-0.965	3.903	-0.864	-0.782	0.002	0.019	-0.103	0.000
131	A	131	TYR	0	-0.057	-0.036	5.943	0.235	0.235	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.054	-0.029	5.397	-0.054	-0.054	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	-0.031	6.892	0.415	0.415	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.011	0.015	9.244	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.006	0.006	11.832	0.027	0.027	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.029	-0.015	13.258	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.022	-0.001	16.097	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.017	19.797	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.019	-0.015	21.864	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.754	-0.884	25.493	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.945	0.998	28.876	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.032	-0.005	30.804	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.023	-0.012	34.009	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.828	0.913	33.341	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.045	-0.026	33.776	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.014	0.000	37.248	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.842	-0.911	39.435	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.001	-0.018	42.611	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.057	-0.033	45.056	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.859	-0.911	42.734	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.935	0.935	43.584	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.054	-0.041	41.743	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.043	-0.033	38.708	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.003	-0.003	39.119	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.041	-0.010	40.575	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.104	-0.049	34.981	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.015	-0.014	33.117	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.045	0.031	33.669	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.789	-0.873	31.878	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.024	-0.024	29.185	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.015	-0.015	25.258	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.004	-0.016	22.295	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.017	-0.014	19.161	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.013	-0.001	14.257	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.023	0.029	11.308	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.057	-0.031	7.782	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.099	0.025	6.361	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.947	-0.975	2.659	-7.437	-3.351	1.702	-2.314	-3.474	-0.022
169	A	169	VAL	0	-0.100	-0.034	4.992	-0.626	-0.502	0.002	-0.026	-0.100	0.000
170	A	170	SER	0	-0.068	-0.054	6.071	-0.192	-0.192	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.892	-0.957	6.658	0.458	0.458	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.021	0.000	7.411	0.043	0.043	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.784	0.890	8.927	0.040	0.040	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.001	0.004	8.052	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.060	-0.041	7.863	0.105	0.105	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.028	-0.005	8.121	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.057	-0.062	9.975	0.043	0.043	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.004	-0.023	10.311	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.795	-0.886	14.221	0.088	0.088	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.017	0.002	14.738	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.001	-0.002	19.112	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.025	-0.011	22.635	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.830	-0.864	25.730	0.033	0.033	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.018	29.460	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.085	-0.084	31.640	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.024	-0.016	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.051	0.027	33.637	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.940	0.963	34.456	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.072	-0.047	36.011	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.014	-0.006	32.320	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.033	0.013	34.125	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.047	0.029	34.836	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.908	-0.970	36.889	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.948	0.953	38.797	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.896	-0.922	40.781	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.092	-0.036	42.597	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.077	0.037	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.846	0.927	39.491	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.020	0.015	34.573	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.905	0.961	38.119	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	MET	0	0.045	0.007	36.746	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.019	0.012	38.826	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.066	0.018	38.982	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.985	0.992	38.768	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.952	-0.980	38.298	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.027	0.008	33.691	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.021	-0.010	34.398	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.930	0.959	35.178	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.013	0.001	28.149	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.026	30.581	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.018	-0.021	30.298	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.881	0.949	31.176	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.005	0.032	24.849	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	MET	0	0.016	0.022	25.486	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.022	0.030	25.865	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.909	-0.965	26.171	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.028	-0.021	22.181	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.002	-0.027	21.204	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.025	0.002	21.348	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.837	0.906	20.420	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.031	0.000	16.688	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.050	0.039	16.711	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.899	-0.941	18.504	0.124	0.124	0.000	0.000	0.000	0.000
224	A	224	LYN	0	-0.058	-0.006	11.482	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.079	-0.042	13.891	0.036	0.036	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.116	-0.058	14.937	0.030	0.030	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.000	0.008	16.050	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.039	0.034	19.256	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.051	-0.033	22.728	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.966	-1.015	24.703	0.082	0.082	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.872	-0.935	19.651	0.123	0.123	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.075	-0.021	20.471	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.778	-0.881	20.749	0.058	0.058	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.034	-0.032	21.984	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.003	0.007	21.908	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ILE	0	0.004	-0.017	20.700	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.013	0.008	22.531	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	HIS	0	0.033	0.012	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.028	-0.006	25.936	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.022	-0.027	29.146	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.039	-0.020	31.350	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.069	0.046	33.641	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.908	0.955	34.658	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.044	-0.017	31.228	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.018	0.008	29.534	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.844	-0.947	30.969	0.036	0.036	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.025	0.031	33.217	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.020	-0.002	28.359	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.981	0.989	28.815	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-1.069	-1.041	29.882	0.041	0.041	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.877	0.944	29.919	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.007	0.019	23.856	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.009	0.022	27.617	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.014	-0.016	25.195	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.027	-0.057	28.925	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.840	0.914	30.376	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.901	-0.912	31.539	0.036	0.036	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.936	0.987	25.862	-0.061	-0.061	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.054	-0.003	26.463	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.047	-0.021	25.606	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.037	-0.037	27.639	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.024	0.010	28.341	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.022	0.006	31.140	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.012	-0.007	32.852	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.980	0.991	31.355	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.021	0.012	29.433	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.025	0.016	33.472	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.042	-0.001	30.440	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.060	0.027	28.433	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	SER	0	0.020	-0.027	27.651	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.007	-0.003	22.801	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.041	0.034	22.826	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.050	0.003	24.812	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.042	0.004	19.934	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.008	0.030	20.383	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.024	-0.003	21.900	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.032	-0.030	24.819	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.003	0.000	18.558	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.790	-0.925	22.749	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.127	-0.068	24.511	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.787	-0.874	24.098	0.021	0.021	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.029	20.321	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.807	0.924	24.509	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	ASN	0	-0.073	-0.025	27.795	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.023	-0.019	26.864	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.878	0.930	26.806	-0.024	-0.024	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	0.025	19.182	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.869	0.918	21.180	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.885	-0.956	17.091	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.921	-0.964	15.221	0.035	0.035	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.824	-0.872	16.821	0.048	0.048	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.056	-0.049	16.883	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.037	-0.016	16.658	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.001	-0.004	17.374	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.024	-0.015	16.044	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.039	0.023	19.603	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.025	-0.017	21.898	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.002	-0.019	23.963	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.006	0.005	26.037	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.003	-0.006	27.997	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.020	0.033	28.787	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.089	-0.049	29.405	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.002	-0.013	23.876	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.014	-0.014	22.156	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.020	0.005	19.620	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.020	0.005	18.348	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.035	-0.013	12.438	0.003	0.003	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.061	0.063	13.501	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.001	-0.022	11.658	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.940	1.001	12.337	-0.085	-0.085	0.000	0.000	0.000	0.000
311	A	311	TRP	0	0.054	0.016	12.738	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.097	0.031	13.969	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.896	0.996	10.291	0.020	0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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