FMO DATABASE

FMODB ID: YNZQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4537415.491928
FMO2-HF: Nuclear repulsion	4420534.231582
FMO2-HF: Total energy	-116881.260346
FMO2-MP2: Total energy	-117221.819026

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.
-34.436	-32.563	23.496	-10.857	-14.514	-0.091

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 : -0.023 / q_NPA : -0.026

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	-0.061	-0.049	3.878	-2.442	-0.803	-0.006	-0.749	-0.884	0.004
4	A	5	THR	0	-0.006	-0.021	5.871	-0.206	-0.206	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.836	-0.864	8.409	0.964	0.964	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.038	0.004	10.152	0.096	0.096	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.029	-0.013	12.856	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.006	0.009	15.914	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.012	0.004	18.589	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.806	-0.873	20.977	0.168	0.168	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.022	-0.028	24.325	0.005	0.005	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.942	-0.968	26.509	0.064	0.064	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.018	-0.034	21.560	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.029	-0.039	23.241	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.007	-0.008	24.618	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.013	0.007	20.605	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.034	0.007	18.431	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.771	-0.867	23.183	0.039	0.039	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.853	0.939	26.478	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.048	0.005	23.500	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.039	0.032	24.648	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.792	0.880	25.745	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.035	-0.003	27.711	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.073	0.034	25.132	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.014	-0.003	27.125	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.028	-0.027	29.482	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.046	0.019	29.594	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.033	-0.025	25.732	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.112	-0.044	32.017	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.007	0.008	33.598	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.035	0.032	35.336	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.025	-0.002	35.913	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.025	-0.004	39.213	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.116	-0.052	38.211	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.846	0.903	38.888	0.045	0.045	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.019	0.004	34.707	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.036	-0.027	39.408	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.854	0.926	41.372	0.057	0.057	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.000	0.003	42.616	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.073	0.016	34.203	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.014	-0.002	40.329	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	CYS	0	0.076	0.031	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.060	0.036	39.473	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.019	-0.035	40.482	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.009	0.015	33.445	0.009	0.009	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.004	-0.001	37.716	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.050	-0.015	35.064	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.014	0.010	31.004	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.006	0.000	36.670	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.046	-0.030	38.132	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.008	0.014	34.691	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.903	-0.935	37.722	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.007	-0.010	36.294	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.009	0.013	35.651	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.834	-0.905	36.461	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.769	-0.872	35.033	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.030	-0.001	29.370	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	HIS	0	0.047	0.006	33.071	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.762	-0.831	31.931	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.011	0.014	31.957	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.794	0.875	33.059	0.133	0.133	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.008	0.002	28.523	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.026	0.007	25.959	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.008	0.011	20.577	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.786	-0.861	25.425	-0.183	-0.183	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.024	-0.007	25.436	0.005	0.005	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.002	-0.022	28.463	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.015	-0.002	29.102	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.039	-0.040	30.602	0.010	0.010	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.048	0.034	30.932	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.042	-0.030	32.920	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.056	0.043	33.544	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.763	-0.832	33.367	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	HIS	0	0.048	0.015	35.337	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.065	-0.016	36.649	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.098	-0.091	31.762	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.885	0.950	32.173	0.027	0.027	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.001	0.001	26.749	0.006	0.006	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.049	0.024	30.290	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.076	-0.064	28.518	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.025	0.021	26.169	0.003	0.003	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.053	-0.016	26.567	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.015	0.012	23.888	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.801	0.881	25.064	0.086	0.086	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.060	0.040	25.467	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.042	-0.024	26.572	0.016	0.016	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.045	-0.014	28.693	0.020	0.020	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.045	-0.039	29.325	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.025	0.005	24.749	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.857	-0.948	25.460	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.833	-0.875	26.682	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.003	-0.003	22.511	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.040	-0.023	21.056	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.083	-0.065	21.574	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.878	-0.941	22.512	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.010	-0.008	16.945	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.899	0.962	17.972	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.085	-0.044	19.123	0.027	0.027	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.008	0.027	20.407	0.018	0.018	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.016	-0.014	18.436	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.039	0.017	15.177	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.012	0.001	15.371	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.001	0.023	10.696	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.004	-0.016	15.150	0.068	0.068	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.008	-0.006	16.353	-0.145	-0.145	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.038	0.001	16.282	0.067	0.067	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.830	-0.880	18.228	-0.428	-0.428	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.051	-0.010	21.159	0.047	0.047	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.060	-0.027	21.757	0.037	0.037	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.033	0.002	23.555	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.010	-0.005	24.831	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.010	0.033	19.618	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.017	0.001	22.407	0.016	0.016	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.032	-0.017	21.051	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.058	-0.016	21.368	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.053	-0.008	20.515	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.010	-0.003	16.259	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.058	-0.014	11.728	-0.282	-0.282	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.868	-0.949	16.010	-0.565	-0.565	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.892	-0.958	10.436	-1.406	-1.406	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.039	-0.009	12.248	0.166	0.166	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.004	-0.011	12.239	-0.199	-0.199	0.000	0.000	0.000	0.000
123	A	126	HIS	0	0.084	0.054	14.550	0.077	0.077	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.018	-0.012	16.063	0.032	0.032	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.002	0.005	19.563	0.036	0.036	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.002	-0.016	14.782	0.033	0.033	0.000	0.000	0.000	0.000
127	A	130	ILE	0	0.033	0.021	18.309	0.019	0.019	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.047	-0.019	20.861	0.015	0.015	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.001	-0.027	21.890	0.016	0.016	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.053	-0.021	21.132	0.024	0.024	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.058	0.030	23.164	0.020	0.020	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.074	-0.038	25.986	0.025	0.025	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.030	-0.010	25.354	0.020	0.020	0.000	0.000	0.000	0.000
134	A	137	TYR	0	-0.033	-0.015	26.738	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.020	-0.027	28.488	0.012	0.012	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.079	-0.040	30.642	0.023	0.023	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.039	-0.019	29.769	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.016	0.008	29.885	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	PRO	0	0.039	0.022	30.717	0.005	0.005	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.789	0.885	34.048	0.101	0.101	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.023	0.003	28.283	0.008	0.008	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.886	-0.944	30.741	-0.168	-0.168	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.031	-0.023	33.147	0.009	0.009	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.018	-0.020	34.607	0.008	0.008	0.000	0.000	0.000	0.000
145	A	148	ILE	0	-0.020	-0.015	29.861	0.007	0.007	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.961	-0.977	34.126	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	150	GLN	0	-0.097	-0.035	37.264	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	TYR	0	-0.056	-0.036	35.829	0.010	0.010	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.047	0.032	34.332	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.946	-0.975	33.102	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.109	-0.064	32.817	0.009	0.009	0.000	0.000	0.000	0.000
152	A	155	GLN	0	0.024	0.018	25.049	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.039	0.020	26.582	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.051	-0.026	24.541	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.002	0.010	22.427	0.007	0.007	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.048	-0.049	22.376	0.005	0.005	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.059	0.017	22.553	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	161	HIS	0	0.040	0.026	21.558	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.003	0.004	20.399	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.009	-0.004	19.685	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.032	0.016	20.630	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.003	0.010	19.143	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.003	-0.009	16.437	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.010	0.002	17.392	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.010	-0.004	20.482	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.004	-0.002	12.811	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.032	-0.006	15.570	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.050	0.004	18.281	0.007	0.007	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.014	0.009	19.877	0.022	0.022	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.017	-0.019	15.238	0.010	0.010	0.000	0.000	0.000	0.000
171	A	174	ASN	0	0.028	0.018	18.646	0.020	0.020	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.031	0.000	21.966	0.018	0.018	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.859	0.926	18.364	0.272	0.272	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.022	-0.003	19.416	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	178	ASN	0	-0.111	-0.065	21.791	0.027	0.027	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.004	0.000	24.590	0.023	0.023	0.000	0.000	0.000	0.000
177	A	180	HIS	0	0.019	0.023	25.311	0.030	0.030	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.831	-0.928	21.991	-0.173	-0.173	0.000	0.000	0.000	0.000
179	A	182	PRO	0	-0.025	0.005	21.292	0.026	0.026	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.025	-0.016	20.114	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.007	0.003	17.556	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.016	-0.001	17.932	0.018	0.018	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.014	-0.002	15.834	0.018	0.018	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.012	0.004	18.255	0.036	0.036	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.037	0.012	18.047	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.016	0.014	12.956	0.022	0.022	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.033	0.019	14.776	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.054	-0.025	8.163	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	192	VAL	0	0.005	-0.008	11.395	0.020	0.020	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.065	0.019	10.414	0.192	0.192	0.000	0.000	0.000	0.000
191	A	194	ASN	0	0.028	0.031	7.865	-0.270	-0.270	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.020	0.010	4.699	-0.443	-0.344	-0.001	-0.008	-0.090	0.000
193	A	196	GLY	0	0.048	0.043	5.851	-0.142	-0.142	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.006	-0.013	8.956	0.154	0.154	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.002	0.006	5.383	0.269	0.269	0.000	0.000	0.000	0.000
196	A	199	ASN	0	0.002	-0.008	3.583	0.303	0.721	0.001	-0.057	-0.362	0.000
197	A	200	TRP	0	-0.035	-0.017	7.074	0.494	0.494	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.034	0.007	10.297	0.259	0.259	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.773	-0.855	5.845	-1.330	-1.330	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.842	0.907	9.399	1.600	1.600	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.021	0.001	11.974	0.158	0.158	0.000	0.000	0.000	0.000
202	A	205	PHE	0	-0.023	-0.027	13.032	0.112	0.112	0.000	0.000	0.000	0.000
203	A	206	PHE	0	-0.040	-0.022	10.011	0.171	0.171	0.000	0.000	0.000	0.000
204	A	207	GLY	0	0.002	0.015	12.296	0.077	0.077	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.074	-0.033	8.345	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.807	-0.902	6.064	-1.721	-1.721	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.045	-0.024	1.861	-10.235	-11.928	10.721	-4.639	-4.389	-0.047
208	A	211	PRO	0	0.002	0.023	3.813	0.487	0.559	0.001	-0.032	-0.041	0.000
209	A	212	ASP	-1	-0.831	-0.907	6.915	1.536	1.536	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.025	-0.009	7.953	-0.336	-0.336	0.000	0.000	0.000	0.000
211	A	214	SER	0	-0.007	-0.030	10.638	-0.195	-0.195	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.853	0.907	12.296	-0.653	-0.653	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.052	0.038	15.637	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.053	-0.054	17.317	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.853	0.917	19.119	-0.129	-0.129	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.804	-0.872	17.995	0.037	0.037	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.829	0.911	12.722	-0.326	-0.326	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.837	0.914	17.141	0.112	0.112	0.000	0.000	0.000	0.000
219	A	222	LEU	0	0.016	0.018	12.208	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.007	-0.023	14.337	0.113	0.113	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.878	0.942	8.768	0.175	0.175	0.000	0.000	0.000	0.000
222	A	225	ILE	0	0.004	-0.002	14.239	0.103	0.103	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.026	-0.042	13.699	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	227	HIS	1	0.873	0.927	16.851	-0.104	-0.104	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.915	0.968	19.152	-0.236	-0.236	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.021	-0.012	19.627	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.811	-0.870	18.876	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	231	ILE	0	0.012	0.005	16.524	0.010	0.010	0.000	0.000	0.000	0.000
229	A	232	VAL	0	0.021	0.015	16.116	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	233	PRO	0	-0.010	0.004	13.778	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	234	GLN	0	-0.032	-0.015	11.587	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	235	VAL	0	-0.009	0.022	12.503	0.022	0.022	0.000	0.000	0.000	0.000
233	A	236	PRO	0	0.034	0.001	12.457	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	237	PHE	0	-0.005	-0.012	11.407	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	238	TRP	0	-0.056	-0.011	11.060	0.101	0.101	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.864	-0.944	8.256	-0.069	-0.069	0.000	0.000	0.000	0.000
237	A	240	GLY	0	-0.038	-0.005	6.599	-0.105	-0.105	0.000	0.000	0.000	0.000
238	A	241	TYR	0	-0.059	-0.055	7.192	-0.538	-0.538	0.000	0.000	0.000	0.000
239	A	242	GLN	0	-0.010	-0.008	1.965	-8.453	-11.355	11.191	-3.508	-4.781	-0.031
240	A	243	HIS	0	-0.050	-0.022	5.573	0.457	0.457	0.000	0.000	0.000	0.000
241	A	244	CYS	0	-0.003	0.018	5.417	-1.026	-1.026	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.036	-0.049	5.616	0.915	0.915	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.055	0.002	7.608	-0.155	-0.155	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.827	-0.877	9.655	0.224	0.224	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.028	-0.017	11.643	0.101	0.101	0.000	0.000	0.000	0.000
246	A	249	PHE	0	0.045	0.036	14.648	-0.062	-0.062	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.001	-0.002	16.404	0.007	0.007	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.868	-0.945	19.254	0.305	0.305	0.000	0.000	0.000	0.000
249	A	252	TRP	0	0.024	-0.006	20.924	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	253	PRO	0	-0.036	-0.020	24.556	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.036	-0.002	26.787	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	255	ILE	0	0.032	0.014	26.878	0.008	0.008	0.000	0.000	0.000	0.000
253	A	256	HIS	1	0.781	0.879	28.663	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.054	0.051	24.252	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.037	0.040	26.665	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.009	-0.003	24.364	0.014	0.014	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.031	-0.027	23.552	0.009	0.009	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.053	-0.024	21.904	0.018	0.018	0.000	0.000	0.000	0.000
259	A	262	VAL	0	-0.006	0.000	19.903	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	263	VAL	0	-0.035	-0.007	15.200	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.021	0.008	13.403	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.050	-0.016	10.549	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	266	GLN	0	0.000	-0.004	6.065	0.117	0.117	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.037	0.027	4.166	0.590	0.791	0.004	-0.080	-0.126	0.000
265	A	268	GLN	0	-0.045	-0.046	2.581	-10.278	-6.579	1.586	-1.742	-3.544	-0.017
266	A	269	SER	0	-0.025	-0.013	4.654	-0.715	-0.375	-0.001	-0.042	-0.297	0.000
267	A	270	ASN	0	0.026	-0.014	5.919	0.307	0.307	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.952	0.978	8.616	-1.037	-1.037	0.000	0.000	0.000	0.000
269	A	272	GLN	0	-0.047	-0.022	11.615	-0.123	-0.123	0.000	0.000	0.000	0.000
270	A	274	SER	0	0.050	0.025	13.219	-0.023	-0.023	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.027	-0.007	9.827	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	276	GLY	0	-0.013	0.002	11.722	0.056	0.056	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.049	-0.009	14.548	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	278	THR	0	0.051	0.023	16.695	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	279	LEU	0	-0.001	-0.008	19.214	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	280	LEU	0	0.025	0.000	21.849	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	281	GLN	0	-0.035	-0.019	21.337	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	282	GLN	0	0.017	0.010	17.506	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.002	0.011	22.333	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	284	ASN	0	-0.018	0.001	25.891	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.006	-0.009	22.533	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.053	0.033	23.769	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.027	0.013	26.241	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.055	-0.051	22.649	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	289	HIS	0	-0.011	0.000	20.303	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.041	0.026	23.397	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	291	GLN	0	-0.086	-0.037	25.327	0.007	0.007	0.000	0.000	0.000	0.000
288	A	292	TYR	0	0.000	-0.024	19.311	0.027	0.027	0.000	0.000	0.000	0.000
289	A	293	PHE	0	0.024	0.019	21.850	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	294	VAL	0	-0.012	-0.017	26.624	0.003	0.003	0.000	0.000	0.000	0.000
291	A	295	THR	0	-0.021	-0.019	28.073	0.008	0.008	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.837	-0.945	25.390	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.016	0.004	28.298	0.002	0.002	0.000	0.000	0.000	0.000
294	A	298	VAL	0	-0.052	-0.019	29.794	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	300	GLY	0	-0.002	0.013	36.014	-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:2:TYR)