FMO DATABASE

FMODB ID: 4L93N

Calculation Name: 4JEI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JEI

Chain ID: A

ChEMBL ID:

UniProt ID: E0A7J0

Base Structure: X-ray

Registration Date: 2023-09-26

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4529826.816891
FMO2-HF: Nuclear repulsion	4412947.95021
FMO2-HF: Total energy	-116878.866681
FMO2-MP2: Total energy	-117219.488029

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:TYR)

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

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.
-34.596	-31.253	23.568	-11.677	-15.234	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.006

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	SER	0	-0.037	-0.007	3.868	-2.523	-0.680	-0.016	-0.875	-0.952	0.003
4	A	5	THR	0	-0.039	-0.045	5.858	-0.278	-0.278	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.927	-0.942	8.749	0.733	0.733	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.002	-0.015	10.321	0.140	0.140	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.018	-0.009	13.173	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.030	0.016	15.761	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.043	-0.015	18.679	0.003	0.003	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.846	-0.909	21.021	0.135	0.135	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.033	-0.038	24.362	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.925	-0.968	26.261	0.061	0.061	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.027	-0.003	21.304	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.018	-0.029	23.161	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	ASN	0	0.020	-0.003	24.599	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.025	0.008	20.341	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.034	-0.002	18.324	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.877	-0.936	23.000	0.034	0.034	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.866	0.954	26.265	0.010	0.010	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.043	-0.006	23.455	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.037	0.038	24.490	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.866	0.939	25.550	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.024	-0.008	27.730	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.056	0.030	24.980	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.039	0.008	27.062	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.047	-0.023	29.511	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.056	0.025	29.999	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.045	-0.019	25.948	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.106	-0.048	32.368	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.032	0.002	33.468	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.009	0.032	35.220	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.035	0.005	35.824	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.043	-0.020	39.253	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.079	-0.051	38.140	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.959	0.986	39.270	0.051	0.051	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.039	-0.002	35.038	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.068	-0.046	39.700	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.913	0.977	42.261	0.062	0.062	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.005	0.001	42.322	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.108	0.030	34.071	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.023	-0.009	40.232	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	CYS	0	0.098	0.027	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.075	0.053	39.516	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.038	-0.048	40.613	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.022	0.003	33.482	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.007	0.009	37.402	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.051	-0.019	34.452	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.030	-0.017	30.778	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.013	0.013	36.372	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.044	-0.030	37.901	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.019	0.018	34.483	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.925	-0.960	37.628	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.032	-0.020	36.554	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.079	-0.031	35.631	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.958	-1.002	36.727	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.822	-0.908	35.190	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.029	-0.017	29.226	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	HIS	0	0.026	-0.009	33.182	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.823	-0.895	31.889	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.009	0.002	31.995	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.891	0.956	33.509	0.136	0.136	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.035	-0.002	28.993	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.059	0.021	25.721	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.020	-0.009	21.296	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.778	-0.883	25.423	-0.195	-0.195	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.067	-0.034	25.229	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.023	-0.041	28.270	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.004	-0.002	29.126	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.030	-0.036	30.886	0.009	0.009	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.042	0.038	31.284	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.027	-0.034	32.787	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.047	0.037	33.272	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.794	-0.882	33.365	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.003	-0.015	35.246	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.060	-0.015	36.747	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.070	-0.067	31.344	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.886	0.957	32.504	0.034	0.034	0.000	0.000	0.000	0.000
78	A	80	GLN	0	0.037	0.027	27.423	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.048	0.034	30.406	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.085	-0.063	28.420	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.027	0.019	26.641	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.063	-0.020	26.556	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.010	0.005	23.994	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.866	0.914	25.474	0.104	0.104	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.036	0.032	25.666	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.038	-0.012	26.505	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.026	-0.004	28.827	0.021	0.021	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.015	0.003	28.732	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.049	0.014	24.860	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.897	-0.956	25.587	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.875	-0.948	26.396	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.001	0.010	22.798	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.040	-0.028	20.884	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.092	-0.056	21.370	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.864	-0.913	22.765	-0.207	-0.207	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.014	-0.007	17.224	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.879	0.940	18.108	0.031	0.031	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.118	-0.066	18.688	0.014	0.014	0.000	0.000	0.000	0.000
99	A	101	MET	0	0.034	0.031	19.640	0.021	0.021	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.025	0.001	18.523	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.049	0.032	14.925	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.023	-0.002	15.383	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.006	0.012	11.548	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.017	-0.019	15.742	0.079	0.079	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.040	0.024	16.857	-0.137	-0.137	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.014	-0.010	16.304	0.049	0.049	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.890	-0.943	18.243	-0.413	-0.413	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.029	0.005	21.239	0.047	0.047	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.062	-0.040	21.883	0.041	0.041	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.037	0.015	23.661	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.028	-0.007	25.296	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.038	0.041	20.176	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.004	0.000	23.576	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.051	0.003	22.119	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.050	-0.022	21.566	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.035	0.013	20.805	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.023	0.003	16.510	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.093	-0.013	12.147	-0.239	-0.239	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.865	-0.958	16.300	-0.503	-0.503	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.950	-0.976	11.266	-1.152	-1.152	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.027	-0.007	12.277	0.168	0.168	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.019	-0.017	12.248	-0.208	-0.208	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.047	0.041	14.533	0.090	0.090	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.023	-0.023	16.125	0.034	0.034	0.000	0.000	0.000	0.000
125	A	128	GLY	0	-0.016	0.000	19.623	0.037	0.037	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.011	-0.013	15.139	0.038	0.038	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.050	0.037	18.304	0.022	0.022	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.014	0.005	20.810	0.018	0.018	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.026	-0.034	21.730	0.017	0.017	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.058	-0.036	21.221	0.024	0.024	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.037	0.006	23.204	0.031	0.031	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.055	-0.019	26.121	0.025	0.025	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.035	0.005	25.525	0.020	0.020	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.043	-0.019	27.110	0.018	0.018	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.018	-0.021	28.811	0.014	0.014	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.054	-0.023	30.737	0.025	0.025	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.030	-0.009	29.909	0.011	0.011	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.006	0.007	30.478	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.048	0.027	31.271	0.006	0.006	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.955	0.981	34.901	0.097	0.097	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.028	0.006	28.420	0.008	0.008	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.878	-0.939	31.604	-0.165	-0.165	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.076	-0.036	33.680	0.009	0.009	0.000	0.000	0.000	0.000
144	A	147	VAL	0	0.000	-0.013	34.610	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.009	-0.016	29.641	0.007	0.007	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.958	-0.970	34.060	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.093	-0.034	37.323	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.089	-0.055	35.563	0.010	0.010	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.049	0.024	34.598	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.933	-0.968	33.501	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.110	-0.037	32.787	0.009	0.009	0.000	0.000	0.000	0.000
152	A	155	GLN	0	0.027	0.020	24.881	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.032	0.018	26.306	0.005	0.005	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.032	-0.020	24.416	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.002	-0.001	22.334	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.047	-0.045	22.182	0.006	0.006	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.070	0.032	22.551	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	161	HIS	0	0.018	0.004	21.613	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.027	-0.019	20.460	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.006	0.000	19.740	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.038	0.012	20.927	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.007	0.012	19.296	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.004	-0.008	16.792	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.012	0.007	17.783	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.016	-0.007	20.420	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.012	-0.004	12.931	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.028	-0.003	16.032	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.034	-0.004	18.679	0.009	0.009	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.001	-0.004	19.836	0.021	0.021	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.005	-0.016	15.368	0.013	0.013	0.000	0.000	0.000	0.000
171	A	174	ASN	0	0.054	0.020	18.762	0.012	0.012	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.040	-0.007	22.216	0.021	0.021	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.914	0.959	17.690	0.294	0.294	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.034	-0.021	19.201	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.047	-0.020	21.846	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.016	0.000	24.902	0.021	0.021	0.000	0.000	0.000	0.000
177	A	180	HIS	0	0.017	0.027	25.569	0.030	0.030	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.922	-0.982	22.208	-0.165	-0.165	0.000	0.000	0.000	0.000
179	A	182	PRO	0	-0.046	-0.005	21.022	0.020	0.020	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.036	-0.015	20.090	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.010	0.009	17.553	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.021	-0.010	17.962	0.024	0.024	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.011	0.002	15.873	0.018	0.018	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.003	0.009	18.138	0.042	0.042	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.043	0.018	17.920	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.001	-0.001	13.625	0.034	0.034	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.020	0.022	14.581	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.030	-0.021	8.344	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	192	VAL	0	0.011	-0.005	11.372	0.078	0.078	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.067	0.023	10.537	0.176	0.176	0.000	0.000	0.000	0.000
191	A	194	ASN	0	0.062	0.040	8.136	-0.287	-0.287	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.010	-0.001	5.058	-0.233	-0.233	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.022	0.020	5.888	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.020	-0.001	9.360	0.187	0.187	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.025	-0.007	5.642	0.276	0.276	0.000	0.000	0.000	0.000
196	A	199	ASN	0	0.038	0.002	4.563	-0.856	-0.555	-0.001	-0.015	-0.284	0.000
197	A	200	TRP	0	-0.018	0.007	7.260	0.411	0.411	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.044	0.008	10.385	0.247	0.247	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.773	-0.871	5.802	-1.033	-1.033	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.919	0.970	9.374	1.439	1.439	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.023	-0.007	11.700	0.163	0.163	0.000	0.000	0.000	0.000
202	A	205	PHE	0	-0.053	-0.044	13.057	0.105	0.105	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.041	-0.022	9.773	0.171	0.171	0.000	0.000	0.000	0.000
204	A	207	GLY	0	0.004	0.022	12.264	0.080	0.080	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.071	-0.043	8.390	0.023	0.023	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.878	-0.953	5.711	-2.296	-2.296	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.042	-0.017	1.809	-9.594	-14.096	15.087	-5.887	-4.698	-0.048
208	A	211	PRO	0	0.018	0.031	3.535	0.312	0.384	0.011	-0.018	-0.065	-0.001
209	A	212	ASP	-1	-0.896	-0.947	6.685	1.574	1.574	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.038	-0.028	7.804	-0.319	-0.319	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.021	0.017	10.543	-0.114	-0.114	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.936	0.955	12.596	-0.517	-0.517	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.026	0.034	15.953	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.045	-0.025	17.527	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.952	0.955	19.255	-0.115	-0.115	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.912	-0.957	18.283	0.008	0.008	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.860	0.944	12.649	-0.325	-0.325	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.893	0.959	16.945	0.093	0.093	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.014	0.030	11.831	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.005	-0.015	14.494	0.117	0.117	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.947	0.995	8.864	0.306	0.306	0.000	0.000	0.000	0.000
222	A	225	ILE	0	-0.019	-0.014	14.238	0.093	0.093	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.040	-0.073	13.526	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	227	HIS	1	0.855	0.927	16.634	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.937	0.982	18.900	-0.228	-0.228	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.037	-0.019	19.541	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.817	-0.868	18.636	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	231	ILE	0	0.013	0.007	16.657	0.008	0.008	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.043	0.025	15.876	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	233	PRO	0	-0.031	0.000	13.917	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	234	GLN	0	0.016	0.013	11.409	-0.134	-0.134	0.000	0.000	0.000	0.000
232	A	235	VAL	0	-0.037	0.019	11.795	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	236	PRO	0	-0.001	-0.012	11.966	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	237	PHE	0	0.032	-0.004	11.012	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	238	TRP	0	-0.074	-0.022	10.509	0.072	0.072	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.865	-0.940	7.517	-0.141	-0.141	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.059	-0.013	6.224	-0.477	-0.477	0.000	0.000	0.000	0.000
238	A	241	TYR	0	-0.050	-0.062	7.549	-0.378	-0.378	0.000	0.000	0.000	0.000
239	A	242	GLN	0	0.015	-0.003	2.408	-5.359	-4.130	4.719	-1.965	-3.984	-0.018
240	A	243	HIS	0	-0.073	-0.042	5.527	0.510	0.510	0.000	0.000	0.000	0.000
241	A	244	CYS	0	-0.003	0.020	5.535	-1.030	-1.030	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.049	-0.053	5.354	1.019	1.019	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.052	0.002	7.389	-0.212	-0.212	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.787	-0.874	9.482	0.314	0.314	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.012	-0.003	11.371	0.125	0.125	0.000	0.000	0.000	0.000
246	A	249	PHE	0	0.032	0.022	14.410	-0.065	-0.065	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.015	0.001	16.255	0.009	0.009	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.870	-0.946	18.987	0.316	0.316	0.000	0.000	0.000	0.000
249	A	252	TRP	0	-0.003	-0.021	20.554	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.007	-0.010	23.995	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.040	-0.011	26.205	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.032	0.019	26.667	0.009	0.009	0.000	0.000	0.000	0.000
253	A	256	HIS	1	0.846	0.912	28.516	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.048	0.046	24.109	0.001	0.001	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.048	0.044	26.127	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.000	-0.005	24.354	0.015	0.015	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.005	-0.013	23.573	0.008	0.008	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.062	-0.042	22.027	0.023	0.023	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.019	0.009	19.664	0.005	0.005	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.011	-0.005	14.783	0.008	0.008	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.044	-0.002	13.561	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.083	-0.035	10.260	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.071	0.058	6.178	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.009	0.008	3.609	0.058	0.609	0.044	-0.292	-0.303	0.002
265	A	268	GLN	0	-0.011	-0.010	2.262	-11.845	-8.388	3.724	-2.571	-4.610	-0.025
266	A	269	SER	0	-0.029	-0.016	4.272	-1.031	-0.639	0.000	-0.054	-0.338	0.000
267	A	270	ASN	0	0.061	0.007	5.948	0.465	0.465	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.945	0.964	8.714	-1.187	-1.187	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.028	-0.008	11.756	-0.168	-0.168	0.000	0.000	0.000	0.000
270	A	274	SER	0	0.012	0.004	12.428	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.003	-0.009	9.581	-0.078	-0.078	0.000	0.000	0.000	0.000
272	A	276	GLY	0	-0.021	0.002	11.561	0.053	0.053	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.078	-0.019	14.421	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.036	0.013	16.419	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.032	-0.005	19.081	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	280	LEU	0	0.024	-0.001	21.601	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	281	GLN	0	-0.037	-0.021	21.397	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	282	GLN	0	-0.017	0.011	17.042	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	283	VAL	0	0.012	0.012	21.928	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	284	ASN	0	-0.015	-0.009	25.576	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.007	-0.006	22.045	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.064	0.034	23.643	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.010	0.002	25.991	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	0.001	-0.006	22.674	0.010	0.010	0.000	0.000	0.000	0.000
285	A	289	HIS	0	-0.035	0.005	20.113	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.036	0.022	23.113	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	291	GLN	0	-0.054	-0.020	25.563	0.003	0.003	0.000	0.000	0.000	0.000
288	A	292	TYR	0	0.021	-0.003	19.050	0.025	0.025	0.000	0.000	0.000	0.000
289	A	293	PHE	0	0.032	0.037	21.637	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	294	VAL	0	-0.034	-0.042	26.441	0.006	0.006	0.000	0.000	0.000	0.000
291	A	295	THR	0	-0.050	-0.028	27.824	0.001	0.001	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.832	-0.951	25.911	-0.037	-0.037	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.016	0.010	28.406	0.001	0.001	0.000	0.000	0.000	0.000
294	A	298	VAL	0	-0.035	-0.021	29.893	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	GLY	0	-0.015	0.014	35.865	-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:2:TYR)