FMO DATABASE

FMODB ID: 2LLKR

Calculation Name: 3IC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q887M8

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	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3717248.453491
FMO2-HF: Nuclear repulsion	3610855.249207
FMO2-HF: Total energy	-106393.204285
FMO2-MP2: Total energy	-106706.908256

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-2.528	0.308	0.272	-1.221	-1.889	-0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.011

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	4	LEU	0	0.017	0.010	3.858	-1.023	0.077	-0.010	-0.531	-0.559	0.002
4	A	5	ILE	0	0.001	0.003	5.023	0.778	0.778	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.003	-0.002	7.984	0.023	0.023	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.012	-0.010	9.714	0.218	0.218	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.040	-0.012	13.852	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.031	0.013	17.269	0.036	0.036	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.050	0.024	19.389	0.001	0.001	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.025	0.007	21.441	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.028	-0.005	23.160	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.089	0.051	24.190	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.020	0.011	25.127	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.024	-0.023	20.041	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.774	-0.851	20.472	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.858	0.934	21.659	0.280	0.280	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.037	0.004	16.623	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.784	0.882	17.061	0.256	0.256	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.035	0.025	18.242	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.084	-0.029	16.724	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.017	-0.002	11.974	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.001	0.004	15.021	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.011	-0.011	17.771	0.019	0.019	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.749	0.846	13.318	0.517	0.517	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.003	0.004	14.036	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.056	-0.021	9.839	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.027	-0.022	9.111	0.253	0.253	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.044	-0.026	8.667	-0.444	-0.444	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.779	0.847	7.794	0.326	0.326	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.033	-0.012	10.326	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.044	0.011	10.882	0.089	0.089	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.001	-0.006	13.810	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.021	-0.003	16.475	0.033	0.033	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.012	0.011	18.596	0.016	0.016	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.063	0.027	22.171	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.014	0.005	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	MET	0	0.010	0.033	24.815	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.030	0.003	24.283	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.848	0.887	20.143	0.197	0.197	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.011	0.017	19.490	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.736	-0.843	15.403	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.021	0.025	14.698	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.027	-0.021	15.656	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.008	0.007	15.557	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.001	0.029	9.955	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.006	-0.041	13.501	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.021	-0.001	15.807	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.023	-0.018	18.718	0.027	0.027	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.017	0.013	18.416	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.842	0.888	19.003	0.152	0.152	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.853	0.951	20.786	0.276	0.276	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.015	0.002	16.996	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.026	-0.034	16.637	0.035	0.035	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.039	-0.003	12.681	0.021	0.021	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.010	0.015	9.112	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.009	-0.015	5.876	0.290	0.290	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.007	-0.002	3.025	-0.594	-0.205	0.145	-0.160	-0.374	-0.001
58	A	59	GLY	0	0.034	0.024	2.924	-0.887	0.044	0.102	-0.419	-0.615	-0.003
59	A	60	ALA	0	0.060	0.033	3.506	0.644	0.746	0.022	-0.031	-0.094	0.000
60	A	61	ASP	-1	-0.765	-0.843	6.692	-0.451	-0.451	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.025	-0.027	7.940	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.011	-0.002	8.400	0.083	0.083	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.055	-0.021	13.218	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.755	-0.880	16.637	-0.291	-0.291	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.001	-0.006	17.511	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.037	0.015	18.530	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.029	-0.004	15.042	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.012	0.002	13.403	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.018	0.010	14.206	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.811	0.880	16.020	0.269	0.269	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.819	0.889	6.427	1.334	1.334	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.028	0.003	10.555	-0.134	-0.134	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.795	-0.877	12.457	-0.345	-0.345	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.041	-0.022	10.751	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.822	-0.878	5.527	-2.166	-2.166	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.845	0.919	9.508	0.512	0.512	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.043	0.036	12.206	0.027	0.027	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.045	0.002	15.566	0.036	0.036	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.041	0.024	16.243	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.029	0.020	17.900	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.008	-0.014	15.907	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.044	-0.037	19.725	0.035	0.035	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.019	0.014	22.924	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.001	-0.009	23.949	0.009	0.009	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.022	-0.009	26.191	0.008	0.008	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.038	-0.025	27.989	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.835	-0.904	24.911	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.000	-0.006	26.788	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.019	0.006	29.388	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.010	0.014	25.127	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.013	-0.002	25.833	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.015	0.000	26.996	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.000	-0.004	30.492	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.040	0.011	25.675	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.013	0.018	27.826	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.013	0.007	28.667	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.011	-0.003	29.450	0.006	0.006	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.783	-0.881	25.201	-0.256	-0.256	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.066	-0.040	28.635	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	VAL	0	-0.008	-0.003	31.628	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.014	0.016	33.090	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.053	0.018	27.852	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.003	0.006	32.467	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.065	-0.023	35.031	0.013	0.013	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.046	0.020	33.728	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.000	0.001	31.622	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.067	-0.046	34.858	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.044	-0.015	38.407	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.013	0.022	35.188	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.062	-0.019	32.023	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.025	-0.025	37.914	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.002	-0.015	41.761	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.849	-0.925	44.200	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.039	-0.027	40.056	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.086	-0.025	42.007	0.001	0.001	0.000	0.000	0.000	0.000
116	A	148	PRO	0	-0.009	-0.008	42.438	0.000	0.000	0.000	0.000	0.000	0.000
117	A	149	VAL	0	0.105	0.032	42.357	0.000	0.000	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.793	-0.875	44.188	-0.069	-0.069	0.000	0.000	0.000	0.000
119	A	151	GLN	0	-0.023	-0.017	45.535	0.003	0.003	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.026	-0.008	40.476	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	153	LYS	1	0.852	0.899	43.213	0.069	0.069	0.000	0.000	0.000	0.000
122	A	154	HIS	0	-0.024	0.001	45.263	0.001	0.001	0.000	0.000	0.000	0.000
123	A	155	GLN	0	-0.031	-0.020	42.549	0.004	0.004	0.000	0.000	0.000	0.000
124	A	156	TRP	0	0.005	-0.011	35.812	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	157	PRO	0	0.052	0.024	42.116	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	158	THR	0	-0.038	0.007	43.850	0.002	0.002	0.000	0.000	0.000	0.000
127	A	159	PHE	0	-0.024	-0.026	38.700	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	MET	0	0.036	0.039	36.646	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.014	-0.003	40.830	0.001	0.001	0.000	0.000	0.000	0.000
130	A	162	ARG	1	0.897	0.960	41.228	0.090	0.090	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.021	0.020	34.821	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.725	-0.847	38.928	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	165	SER	0	-0.068	-0.048	41.072	0.004	0.004	0.000	0.000	0.000	0.000
134	A	166	GLN	0	-0.068	-0.025	34.899	0.003	0.003	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.004	-0.007	34.423	0.001	0.001	0.000	0.000	0.000	0.000
136	A	168	SER	0	-0.046	-0.016	38.430	0.002	0.002	0.000	0.000	0.000	0.000
137	A	169	HIS	0	-0.069	-0.032	40.286	0.005	0.005	0.000	0.000	0.000	0.000
138	A	170	GLY	0	-0.017	-0.005	38.826	0.002	0.002	0.000	0.000	0.000	0.000
139	A	171	GLY	0	-0.037	-0.010	35.616	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	172	ASP	-1	-0.855	-0.932	30.841	-0.117	-0.117	0.000	0.000	0.000	0.000
141	A	173	PHE	0	-0.012	-0.022	27.046	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	174	LEU	0	-0.016	-0.004	30.077	0.011	0.011	0.000	0.000	0.000	0.000
143	A	175	PHE	0	0.009	0.005	29.137	0.009	0.009	0.000	0.000	0.000	0.000
144	A	176	GLY	0	-0.004	0.014	31.154	0.005	0.005	0.000	0.000	0.000	0.000
145	A	177	ALA	0	-0.012	-0.010	26.378	0.000	0.000	0.000	0.000	0.000	0.000
146	A	178	PRO	0	-0.036	-0.009	23.843	0.001	0.001	0.000	0.000	0.000	0.000
147	A	179	SER	0	0.000	-0.025	23.827	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	180	ILE	0	0.006	-0.021	20.530	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	181	ALA	0	0.021	0.012	23.290	0.001	0.001	0.000	0.000	0.000	0.000
150	A	182	ASP	-1	-0.741	-0.855	26.087	-0.173	-0.173	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.037	0.013	22.241	0.001	0.001	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.046	-0.050	25.038	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	185	VAL	0	0.002	0.000	26.636	0.009	0.009	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.036	0.031	27.256	0.009	0.009	0.000	0.000	0.000	0.000
155	A	187	HIS	0	-0.089	-0.046	25.190	0.003	0.003	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.052	-0.045	27.818	0.012	0.012	0.000	0.000	0.000	0.000
157	A	189	LEU	0	0.025	-0.007	31.197	0.009	0.009	0.000	0.000	0.000	0.000
158	A	190	TRP	0	0.029	0.017	27.367	0.011	0.011	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.014	-0.010	28.272	0.006	0.006	0.000	0.000	0.000	0.000
160	A	192	LEU	0	0.000	0.012	32.803	0.007	0.007	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.851	0.924	33.797	0.121	0.121	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.081	-0.029	31.147	0.004	0.004	0.000	0.000	0.000	0.000
163	A	195	THR	0	0.007	0.012	35.112	0.004	0.004	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.002	-0.009	38.804	0.001	0.001	0.000	0.000	0.000	0.000
165	A	197	VAL	0	-0.018	-0.005	42.114	0.002	0.002	0.000	0.000	0.000	0.000
166	A	198	THR	0	-0.011	-0.027	38.544	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.005	0.018	39.150	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	200	PRO	0	0.062	0.033	40.158	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	201	PHE	0	-0.012	-0.001	40.253	0.001	0.001	0.000	0.000	0.000	0.000
170	A	202	VAL	0	-0.009	-0.015	35.925	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	203	ASP	-1	-0.773	-0.873	38.640	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	204	ASP	-1	-0.943	-0.958	41.028	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	205	TYR	0	-0.089	-0.043	40.570	0.004	0.004	0.000	0.000	0.000	0.000
174	A	206	PRO	0	0.031	0.010	40.209	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.008	-0.034	39.252	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	208	VAL	0	-0.033	-0.027	36.021	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	209	SER	0	-0.048	-0.041	35.397	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	210	VAL	0	0.012	0.001	35.059	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	211	TRP	0	-0.085	-0.038	29.763	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	212	LEU	0	0.001	0.006	30.266	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.888	-0.949	30.056	-0.142	-0.142	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.796	0.916	28.873	0.121	0.121	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.034	-0.018	25.708	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	216	LEU	0	-0.008	-0.026	25.325	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	217	GLY	0	-0.005	0.015	25.521	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	218	PHE	0	-0.057	-0.028	21.211	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	219	GLY	0	0.001	0.015	20.888	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	220	HIS	0	-0.050	-0.068	18.668	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	221	GLY	0	0.035	0.041	15.639	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.035	-0.008	13.639	0.079	0.079	0.000	0.000	0.000	0.000
191	A	223	LEU	0	0.027	0.020	13.262	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	224	SER	0	-0.002	-0.018	12.522	0.125	0.125	0.000	0.000	0.000	0.000
193	A	225	ASP	-1	-0.859	-0.896	12.636	-0.298	-0.298	0.000	0.000	0.000	0.000
194	A	226	LEU	0	-0.005	0.009	8.087	0.073	0.073	0.000	0.000	0.000	0.000
195	A	227	SER	0	0.005	0.007	12.361	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	228	SER	0	0.019	-0.029	12.276	0.011	0.011	0.000	0.000	0.000	0.000
197	A	229	ALA	0	0.003	0.001	12.593	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	230	ALA	0	0.033	0.021	10.479	0.015	0.015	0.000	0.000	0.000	0.000
199	A	231	ALA	0	0.019	0.010	7.982	0.128	0.128	0.000	0.000	0.000	0.000
200	A	232	ILE	0	-0.033	0.000	8.175	-0.108	-0.108	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.899	-0.945	9.967	0.128	0.128	0.000	0.000	0.000	0.000
202	A	234	ILE	0	-0.038	-0.012	3.477	-0.237	0.031	0.014	-0.076	-0.206	0.000
203	A	235	ALA	0	-0.037	-0.015	5.306	-0.407	-0.407	0.000	0.000	0.000	0.000
204	A	236	SER	0	-0.002	-0.010	7.541	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	237	ASN	0	-0.107	-0.058	7.848	0.038	0.038	0.000	0.000	0.000	0.000
206	A	238	ALA	0	-0.060	-0.015	4.703	-0.033	0.013	-0.001	-0.004	-0.041	0.000
207	A	239	THR	0	-0.014	-0.017	6.595	0.137	0.137	0.000	0.000	0.000	0.000
208	A	240	PRO	0	-0.048	-0.020	7.667	-0.077	-0.077	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.007	-0.003	7.968	0.163	0.163	0.000	0.000	0.000	0.000
210	A	242	PRO	0	-0.054	-0.028	9.546	0.004	0.004	0.000	0.000	0.000	0.000
211	A	243	LEU	0	-0.016	-0.013	12.844	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	244	PRO	0	-0.013	-0.007	15.118	0.035	0.035	0.000	0.000	0.000	0.000
213	A	245	ASP	-1	-0.902	-0.941	16.969	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.814	-0.888	19.909	-0.151	-0.151	0.000	0.000	0.000	0.000
215	A	247	THR	0	0.017	0.011	21.908	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.038	-0.016	25.013	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.001	-0.004	26.687	0.006	0.006	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.773	-0.880	27.197	-0.129	-0.129	0.000	0.000	0.000	0.000
219	A	251	PRO	0	0.003	-0.004	28.978	0.008	0.008	0.000	0.000	0.000	0.000
220	A	252	ASN	0	-0.013	0.006	30.993	0.010	0.010	0.000	0.000	0.000	0.000
221	A	253	GLY	0	0.005	0.004	32.018	0.003	0.003	0.000	0.000	0.000	0.000
222	A	254	PHE	0	-0.022	-0.009	27.286	0.005	0.005	0.000	0.000	0.000	0.000
223	A	255	LYS	1	0.803	0.888	26.829	0.083	0.083	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.052	0.028	23.204	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	257	GLY	0	0.035	0.025	23.820	0.013	0.013	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.817	-0.895	25.337	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.824	0.915	25.360	0.093	0.093	0.000	0.000	0.000	0.000
228	A	260	VAL	0	-0.052	-0.025	24.065	0.007	0.007	0.000	0.000	0.000	0.000
229	A	261	ALA	0	0.003	0.009	24.626	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	262	ILE	0	0.011	0.005	21.030	0.007	0.007	0.000	0.000	0.000	0.000
231	A	263	ALA	0	0.022	0.014	23.594	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.030	0.027	24.844	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	265	VAL	0	-0.051	-0.041	26.153	0.016	0.016	0.000	0.000	0.000	0.000
234	A	266	ASP	-1	-0.858	-0.909	28.112	-0.173	-0.173	0.000	0.000	0.000	0.000
235	A	267	TYR	0	-0.014	-0.044	24.512	0.001	0.001	0.000	0.000	0.000	0.000
236	A	268	GLY	0	-0.014	-0.005	27.541	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	269	VAL	0	-0.017	-0.009	28.926	0.002	0.002	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.830	-0.889	23.546	-0.201	-0.201	0.000	0.000	0.000	0.000
239	A	271	ALA	0	-0.016	-0.008	23.936	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	272	VAL	0	-0.030	0.007	18.936	0.002	0.002	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.763	-0.872	22.348	-0.107	-0.107	0.000	0.000	0.000	0.000
242	A	274	GLY	0	0.000	-0.012	20.938	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.895	-0.947	20.848	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	276	LEU	0	-0.029	-0.016	20.498	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	277	MET	0	0.010	0.009	17.257	0.023	0.023	0.000	0.000	0.000	0.000
246	A	278	PHE	0	0.015	-0.005	18.268	0.017	0.017	0.000	0.000	0.000	0.000
247	A	279	THR	0	-0.044	-0.024	20.329	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.079	0.043	21.849	0.019	0.019	0.000	0.000	0.000	0.000
249	A	281	ARG	1	0.794	0.857	22.783	0.109	0.109	0.000	0.000	0.000	0.000
250	A	282	GLU	-1	-0.818	-0.880	20.369	-0.243	-0.243	0.000	0.000	0.000	0.000
251	A	283	GLU	-1	-0.815	-0.907	14.753	-0.468	-0.468	0.000	0.000	0.000	0.000
252	A	284	LEU	0	-0.029	-0.007	19.264	0.039	0.039	0.000	0.000	0.000	0.000
253	A	285	ILE	0	0.000	0.002	14.464	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	286	LEU	0	-0.027	-0.007	17.293	0.041	0.041	0.000	0.000	0.000	0.000
255	A	287	ARG	1	0.883	0.939	16.159	0.070	0.070	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.774	0.860	15.411	0.273	0.273	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.837	-0.912	16.069	-0.096	-0.096	0.000	0.000	0.000	0.000
258	A	290	ASP	-1	-0.803	-0.880	15.339	-0.147	-0.147	0.000	0.000	0.000	0.000
259	A	291	ASN	0	-0.041	-0.031	16.897	0.019	0.019	0.000	0.000	0.000	0.000
260	A	292	ARG	1	0.799	0.884	15.811	0.105	0.105	0.000	0.000	0.000	0.000
261	A	293	ALA	0	0.030	0.002	11.776	0.030	0.030	0.000	0.000	0.000	0.000
262	A	294	GLY	0	0.072	0.061	11.721	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	295	VAL	0	-0.045	-0.030	13.150	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.007	0.001	10.804	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.015	0.021	11.352	0.072	0.072	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.024	-0.019	12.007	-0.116	-0.116	0.000	0.000	0.000	0.000
267	A	299	HIS	1	0.731	0.840	11.191	0.615	0.615	0.000	0.000	0.000	0.000
268	A	300	PHE	0	0.055	0.002	15.512	-0.031	-0.031	0.000	0.000	0.000	0.000
269	A	301	PRO	0	0.036	0.030	18.742	0.015	0.015	0.000	0.000	0.000	0.000
270	A	302	ARG	1	0.792	0.877	20.800	0.177	0.177	0.000	0.000	0.000	0.000
271	A	303	LEU	0	-0.018	-0.009	24.401	0.015	0.015	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.060	0.031	24.721	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	305	PHE	0	-0.041	-0.016	21.103	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	306	ARG	1	0.837	0.923	26.056	0.146	0.146	0.000	0.000	0.000	0.000
275	A	307	VAL	0	0.026	0.012	25.357	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	308	GLU	-1	-0.821	-0.887	27.607	-0.110	-0.110	0.000	0.000	0.000	0.000
277	A	309	LYS	1	0.858	0.920	28.549	0.077	0.077	0.000	0.000	0.000	0.000
278	A	310	ARG	1	0.776	0.863	28.616	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)