FMO DATABASE

FMODB ID: YZLL2

Calculation Name: 2NQ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NQ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57130

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4390917.325092
FMO2-HF: Nuclear repulsion	4273918.09483
FMO2-HF: Total energy	-116999.230262
FMO2-MP2: Total energy	-117343.870528

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:6:TYR)

Summations of interaction energy for fragment #1(A:6: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.
-20.009	-11.797	20.663	-7.861	-21.016	0.038

Interaction energy analysis for fragmet #1(A:6:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.034

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	8	LYS	1	0.997	0.988	3.328	-4.364	-2.000	0.030	-1.004	-1.390	0.004
4	A	9	ILE	0	0.004	0.006	2.935	-1.922	-0.077	0.218	-0.510	-1.553	-0.001
5	A	10	LEU	0	-0.013	-0.005	2.316	-2.333	-1.499	6.704	-1.815	-5.723	0.015
6	A	11	PHE	0	0.024	-0.004	5.384	0.045	0.177	-0.001	-0.008	-0.123	0.000
7	A	12	GLY	0	0.036	0.017	7.807	0.046	0.046	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.020	-0.001	6.011	0.100	0.100	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.056	-0.012	9.119	0.156	0.156	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.006	0.015	10.750	0.160	0.160	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.020	0.002	12.952	0.063	0.063	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.018	0.036	12.810	0.070	0.070	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.035	0.009	14.792	0.057	0.057	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.004	0.001	17.081	0.031	0.031	0.000	0.000	0.000	0.000
15	A	20	THR	0	-0.006	-0.019	17.328	0.025	0.025	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.037	0.039	19.108	0.025	0.025	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.003	-0.016	20.783	0.024	0.024	0.000	0.000	0.000	0.000
18	A	23	ILE	0	0.017	0.007	21.913	0.013	0.013	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.004	-0.012	22.568	0.006	0.006	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.055	-0.047	25.145	0.012	0.012	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.035	-0.014	27.547	0.015	0.015	0.000	0.000	0.000	0.000
22	A	27	ILE	0	0.050	0.032	26.944	0.000	0.000	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.016	0.004	30.523	0.002	0.002	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.974	0.977	33.461	0.076	0.076	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.015	-0.026	35.427	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.029	0.005	32.098	0.002	0.002	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.016	0.007	29.860	0.008	0.008	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.029	-0.018	32.580	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.075	0.029	32.079	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.035	-0.021	31.388	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	GLN	0	0.000	0.012	24.699	0.000	0.000	0.000	0.000	0.000	0.000
32	A	37	ILE	0	0.009	0.015	24.167	0.010	0.010	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-1.021	-0.942	36.169	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	52	PRO	0	0.102	0.026	37.915	0.000	0.000	0.000	0.000	0.000	0.000
35	A	53	VAL	0	0.059	0.015	38.424	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	54	GLN	0	0.062	-0.003	34.827	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.004	-0.011	33.616	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	56	GLN	0	-0.012	-0.012	33.445	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	57	VAL	0	0.004	0.009	32.881	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	58	ILE	0	-0.007	-0.002	28.429	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	59	PHE	0	0.030	0.006	29.039	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	60	GLN	0	0.021	0.025	30.218	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	61	VAL	0	0.003	0.010	31.589	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	62	ARG	1	0.834	0.935	27.732	0.104	0.104	0.000	0.000	0.000	0.000
45	A	63	LEU	0	0.017	0.022	23.585	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.007	-0.001	24.555	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	65	ARG	1	0.839	0.950	24.986	0.154	0.154	0.000	0.000	0.000	0.000
48	A	66	ILE	0	-0.023	-0.011	21.035	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	67	LEU	0	0.020	-0.005	19.535	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	68	THR	0	0.007	-0.012	19.892	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	69	ALA	0	0.005	0.013	20.789	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	70	LEU	0	-0.037	-0.013	15.914	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	71	CYS	0	-0.024	-0.016	15.824	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	72	VAL	0	0.037	0.026	16.724	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	73	GLY	0	-0.002	-0.003	16.721	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	74	ALA	0	-0.026	-0.009	12.278	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	75	GLY	0	0.024	0.011	13.133	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	76	LEU	0	0.006	-0.005	15.613	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	77	ALA	0	-0.005	0.001	12.560	0.006	0.006	0.000	0.000	0.000	0.000
60	A	78	LEU	0	-0.026	-0.002	10.722	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	79	SER	0	0.037	-0.006	12.530	0.052	0.052	0.000	0.000	0.000	0.000
62	A	80	GLY	0	0.006	-0.005	15.682	0.041	0.041	0.000	0.000	0.000	0.000
63	A	81	VAL	0	-0.006	-0.001	10.080	0.047	0.047	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.010	-0.001	12.247	0.061	0.061	0.000	0.000	0.000	0.000
65	A	83	LEU	0	-0.037	0.007	14.163	0.061	0.061	0.000	0.000	0.000	0.000
66	A	84	GLN	0	-0.014	0.003	15.409	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	85	GLY	0	0.030	0.023	15.099	0.021	0.021	0.000	0.000	0.000	0.000
68	A	86	ILE	0	-0.084	-0.042	15.956	0.045	0.045	0.000	0.000	0.000	0.000
69	A	87	PHE	0	-0.067	-0.055	19.028	0.029	0.029	0.000	0.000	0.000	0.000
70	A	88	ARG	1	0.865	0.954	19.001	0.090	0.090	0.000	0.000	0.000	0.000
71	A	89	ASN	0	0.077	0.036	19.482	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	90	PRO	0	0.020	0.009	17.367	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.021	-0.011	18.594	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	92	VAL	0	-0.007	0.018	19.760	0.025	0.025	0.000	0.000	0.000	0.000
75	A	93	ASN	0	0.115	0.041	19.458	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	94	PRO	0	0.034	-0.005	18.751	0.026	0.026	0.000	0.000	0.000	0.000
77	A	95	HIS	0	-0.098	-0.061	20.960	0.012	0.012	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.020	0.020	22.438	0.018	0.018	0.000	0.000	0.000	0.000
79	A	97	ILE	0	-0.037	-0.011	22.633	0.014	0.014	0.000	0.000	0.000	0.000
80	A	98	GLY	0	0.046	0.020	26.231	0.013	0.013	0.000	0.000	0.000	0.000
81	A	99	VAL	0	-0.001	0.002	23.911	0.006	0.006	0.000	0.000	0.000	0.000
82	A	100	THR	0	0.015	0.003	24.808	0.009	0.009	0.000	0.000	0.000	0.000
83	A	101	SER	0	0.048	0.023	27.347	0.002	0.002	0.000	0.000	0.000	0.000
84	A	102	GLY	0	0.033	0.029	30.460	0.007	0.007	0.000	0.000	0.000	0.000
85	A	103	SER	0	-0.010	-0.023	28.062	0.008	0.008	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.005	0.006	30.433	0.004	0.004	0.000	0.000	0.000	0.000
87	A	105	PHE	0	0.028	0.008	32.203	0.005	0.005	0.000	0.000	0.000	0.000
88	A	106	GLY	0	0.030	0.026	33.908	0.006	0.006	0.000	0.000	0.000	0.000
89	A	107	GLY	0	0.024	0.010	33.618	0.006	0.006	0.000	0.000	0.000	0.000
90	A	108	THR	0	0.020	-0.003	34.708	0.004	0.004	0.000	0.000	0.000	0.000
91	A	109	LEU	0	-0.016	-0.004	37.505	0.005	0.005	0.000	0.000	0.000	0.000
92	A	110	ALA	0	-0.017	-0.011	37.177	0.004	0.004	0.000	0.000	0.000	0.000
93	A	111	ILE	0	-0.014	-0.004	36.355	0.004	0.004	0.000	0.000	0.000	0.000
94	A	112	PHE	0	-0.021	-0.008	40.131	0.003	0.003	0.000	0.000	0.000	0.000
95	A	113	PHE	0	-0.030	-0.021	42.759	0.003	0.003	0.000	0.000	0.000	0.000
96	A	114	GLY	0	-0.022	0.002	43.317	0.003	0.003	0.000	0.000	0.000	0.000
97	A	115	PHE	0	-0.040	-0.012	39.229	0.003	0.003	0.000	0.000	0.000	0.000
98	A	116	SER	0	0.045	0.022	39.855	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.042	0.015	33.152	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	TYR	0	-0.018	-0.066	34.242	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	119	GLY	0	0.014	0.009	35.377	0.001	0.001	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.054	0.031	32.448	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	121	PHE	0	-0.010	0.006	30.812	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	122	THR	0	-0.011	-0.003	31.530	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	123	SER	0	0.021	0.013	33.449	0.001	0.001	0.000	0.000	0.000	0.000
106	A	124	THR	0	-0.046	-0.041	29.144	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	125	ILE	0	0.016	-0.007	27.494	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.041	0.002	29.823	0.001	0.001	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.045	0.008	32.621	0.002	0.002	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.018	0.039	28.718	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	129	PHE	0	-0.008	-0.036	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	130	GLY	0	0.014	0.008	29.125	0.003	0.003	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.000	-0.012	29.630	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	LEU	0	-0.032	-0.002	24.561	0.001	0.001	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.002	0.000	28.584	0.005	0.005	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.018	0.012	31.379	0.004	0.004	0.000	0.000	0.000	0.000
117	A	135	VAL	0	0.000	-0.004	28.214	0.003	0.003	0.000	0.000	0.000	0.000
118	A	136	PHE	0	-0.045	-0.029	28.835	0.004	0.004	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.015	-0.012	30.863	0.004	0.004	0.000	0.000	0.000	0.000
120	A	138	PHE	0	-0.046	-0.020	34.473	0.004	0.004	0.000	0.000	0.000	0.000
121	A	139	SER	0	-0.007	-0.005	30.921	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	140	PHE	0	-0.129	-0.056	30.215	0.003	0.003	0.000	0.000	0.000	0.000
123	A	141	LYS	1	1.045	1.018	35.210	0.036	0.036	0.000	0.000	0.000	0.000
124	A	142	PHE	0	-0.050	-0.039	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	143	ASN	0	0.036	0.025	37.369	0.000	0.000	0.000	0.000	0.000	0.000
126	A	144	GLN	0	0.057	0.033	35.653	0.003	0.003	0.000	0.000	0.000	0.000
127	A	145	ARG	1	0.932	0.986	26.998	0.046	0.046	0.000	0.000	0.000	0.000
128	A	146	SER	0	0.008	-0.015	29.460	0.000	0.000	0.000	0.000	0.000	0.000
129	A	147	LEU	0	0.026	0.006	23.259	0.002	0.002	0.000	0.000	0.000	0.000
130	A	148	LEU	0	0.047	0.031	27.194	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	149	MET	0	0.052	0.027	29.659	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.040	-0.017	25.715	0.002	0.002	0.000	0.000	0.000	0.000
133	A	151	ILE	0	0.007	0.012	25.743	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.017	0.004	28.840	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	153	ILE	0	-0.013	0.004	31.617	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.026	0.007	29.573	0.002	0.002	0.000	0.000	0.000	0.000
137	A	155	MET	0	-0.015	-0.003	30.651	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	156	ILE	0	0.006	0.004	32.416	0.001	0.001	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.014	-0.006	31.883	0.002	0.002	0.000	0.000	0.000	0.000
140	A	158	SER	0	-0.016	-0.009	30.882	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	159	GLY	0	0.008	0.017	33.233	0.000	0.000	0.000	0.000	0.000	0.000
142	A	160	LEU	0	0.016	-0.006	36.634	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.008	-0.006	33.379	0.003	0.003	0.000	0.000	0.000	0.000
144	A	162	SER	0	-0.034	-0.010	34.967	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	ALA	0	0.032	0.019	36.747	0.001	0.001	0.000	0.000	0.000	0.000
146	A	164	LEU	0	-0.011	-0.007	39.168	0.004	0.004	0.000	0.000	0.000	0.000
147	A	165	VAL	0	-0.015	0.003	35.836	0.003	0.003	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.025	-0.019	39.273	0.001	0.001	0.000	0.000	0.000	0.000
149	A	167	LEU	0	-0.021	-0.006	41.708	0.003	0.003	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.002	-0.006	40.504	0.003	0.003	0.000	0.000	0.000	0.000
151	A	169	GLN	0	0.016	0.006	40.108	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	TYR	0	-0.044	-0.009	43.748	0.001	0.001	0.000	0.000	0.000	0.000
153	A	171	ILE	0	-0.051	-0.022	46.858	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	SER	0	-0.073	-0.023	45.548	0.002	0.002	0.000	0.000	0.000	0.000
155	A	173	ASP	-1	-0.786	-0.911	47.626	-0.056	-0.056	0.000	0.000	0.000	0.000
156	A	174	THR	0	-0.010	-0.042	47.673	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.950	-0.941	48.236	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.902	-0.961	45.223	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.868	0.946	44.317	0.054	0.054	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.015	0.013	42.950	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.035	0.000	41.903	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.012	0.003	39.859	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	181	ILE	0	-0.037	-0.016	38.153	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	182	VAL	0	0.008	-0.007	37.131	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	183	PHE	0	-0.004	-0.010	36.149	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	184	TRP	0	-0.015	0.018	31.086	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.053	-0.030	32.251	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	186	MET	0	-0.023	-0.006	31.594	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	187	GLY	0	0.042	0.062	28.615	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	188	SER	0	-0.023	-0.013	28.038	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	189	PHE	0	0.028	0.004	22.241	0.004	0.004	0.000	0.000	0.000	0.000
172	A	190	ALA	0	0.055	0.015	27.707	0.007	0.007	0.000	0.000	0.000	0.000
173	A	191	THR	0	-0.027	-0.004	31.187	0.008	0.008	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.018	0.000	27.056	0.006	0.006	0.000	0.000	0.000	0.000
175	A	193	ASN	0	0.070	0.032	29.053	0.005	0.005	0.000	0.000	0.000	0.000
176	A	194	TRP	0	0.036	-0.032	24.857	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.864	-0.880	28.219	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	196	LYS	1	0.875	0.931	27.633	0.107	0.107	0.000	0.000	0.000	0.000
179	A	197	LEU	0	-0.004	0.001	21.426	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	198	LEU	0	0.005	-0.005	23.579	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	199	PHE	0	-0.010	0.013	25.093	0.007	0.007	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.013	-0.009	18.825	0.002	0.002	0.000	0.000	0.000	0.000
183	A	201	PHE	0	0.008	-0.009	17.726	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.029	0.031	19.893	0.007	0.007	0.000	0.000	0.000	0.000
185	A	203	PRO	0	0.012	-0.003	20.648	0.010	0.010	0.000	0.000	0.000	0.000
186	A	204	PHE	0	0.025	0.015	13.761	0.002	0.002	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.036	0.026	15.037	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	206	LEU	0	0.001	0.022	15.972	0.035	0.035	0.000	0.000	0.000	0.000
189	A	207	CYS	0	-0.023	-0.027	16.730	0.027	0.027	0.000	0.000	0.000	0.000
190	A	208	SER	0	0.014	-0.015	12.068	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.027	-0.018	11.734	0.041	0.041	0.000	0.000	0.000	0.000
192	A	210	ILE	0	-0.002	0.011	12.899	0.073	0.073	0.000	0.000	0.000	0.000
193	A	211	LEU	0	0.009	0.012	12.147	0.057	0.057	0.000	0.000	0.000	0.000
194	A	212	LEU	0	-0.009	-0.005	6.671	0.023	0.023	0.000	0.000	0.000	0.000
195	A	213	SER	0	-0.069	-0.045	9.224	0.230	0.230	0.000	0.000	0.000	0.000
196	A	214	LEU	0	-0.051	-0.028	11.802	0.045	0.045	0.000	0.000	0.000	0.000
197	A	215	SER	0	0.033	0.031	6.203	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	216	TRP	0	0.029	0.005	9.370	-0.111	-0.111	0.000	0.000	0.000	0.000
199	A	217	ARG	1	0.981	0.978	10.595	-0.286	-0.286	0.000	0.000	0.000	0.000
200	A	218	LEU	0	0.029	0.025	10.807	-0.056	-0.056	0.000	0.000	0.000	0.000
201	A	219	ASN	0	0.036	0.021	10.115	-0.182	-0.182	0.000	0.000	0.000	0.000
202	A	220	LEU	0	-0.016	0.000	13.801	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.041	-0.020	15.553	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	222	SER	0	-0.067	-0.039	17.000	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	223	LEU	0	0.006	0.017	19.093	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.873	-0.942	21.636	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	225	GLU	-1	-0.996	-1.002	25.325	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.977	0.969	27.701	0.022	0.022	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.827	-0.909	23.531	0.050	0.050	0.000	0.000	0.000	0.000
210	A	228	ALA	0	-0.004	-0.002	23.566	0.015	0.015	0.000	0.000	0.000	0.000
211	A	229	LYS	1	0.910	0.951	24.547	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	230	ALA	0	0.007	0.010	26.984	0.008	0.008	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.012	0.001	20.757	0.012	0.012	0.000	0.000	0.000	0.000
214	A	232	GLY	0	-0.019	0.005	22.858	0.016	0.016	0.000	0.000	0.000	0.000
215	A	233	VAL	0	-0.049	-0.025	20.494	0.010	0.010	0.000	0.000	0.000	0.000
216	A	234	LYS	1	0.943	0.967	22.814	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	235	MET	0	0.040	0.026	20.196	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.026	0.012	23.200	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	237	PRO	0	0.009	-0.006	24.204	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	238	LEU	0	0.026	0.025	17.065	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.954	0.976	19.946	0.046	0.046	0.000	0.000	0.000	0.000
222	A	240	TRP	0	0.038	0.016	21.290	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.010	0.019	18.462	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	242	VAL	0	0.029	0.005	16.137	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	243	ILE	0	-0.013	-0.008	18.537	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	244	PHE	0	0.006	0.005	21.290	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.013	0.011	16.786	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	246	SER	0	-0.014	-0.009	17.785	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.012	-0.008	18.676	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	248	SER	0	-0.013	-0.010	21.255	0.004	0.004	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.031	-0.004	15.372	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	250	VAL	0	0.027	0.008	20.048	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	251	ALA	0	0.020	0.028	22.092	0.004	0.004	0.000	0.000	0.000	0.000
234	A	252	CYS	0	-0.040	-0.029	22.809	0.011	0.011	0.000	0.000	0.000	0.000
235	A	253	GLN	0	0.024	0.006	21.253	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	VAL	0	-0.021	-0.003	23.396	0.004	0.004	0.000	0.000	0.000	0.000
237	A	255	ALA	0	-0.020	-0.013	26.606	0.008	0.008	0.000	0.000	0.000	0.000
238	A	256	ILE	0	-0.044	-0.021	23.572	0.009	0.009	0.000	0.000	0.000	0.000
239	A	257	SER	0	-0.097	-0.056	24.967	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.062	0.060	27.336	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	259	SER	0	-0.006	-0.020	26.822	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	260	ILE	0	0.045	0.034	22.743	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	261	GLY	0	0.028	0.002	23.540	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	262	TRP	0	-0.020	-0.018	22.571	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.062	0.041	17.010	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	264	GLY	0	-0.013	-0.019	16.391	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	265	LEU	0	-0.018	-0.002	16.746	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	266	ILE	0	0.056	0.011	17.023	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	267	ILE	0	0.027	0.054	11.835	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	268	PRO	0	-0.004	-0.005	11.213	-0.197	-0.197	0.000	0.000	0.000	0.000
251	A	269	HIS	0	0.000	0.009	11.295	-0.148	-0.148	0.000	0.000	0.000	0.000
252	A	270	LEU	0	0.063	0.019	12.358	-0.076	-0.076	0.000	0.000	0.000	0.000
253	A	271	SER	0	0.004	-0.003	7.471	-0.234	-0.234	0.000	0.000	0.000	0.000
254	A	272	ARG	1	0.864	0.928	7.628	0.324	0.324	0.000	0.000	0.000	0.000
255	A	273	MET	0	-0.072	-0.021	9.633	0.058	0.058	0.000	0.000	0.000	0.000
256	A	274	LEU	0	-0.039	-0.009	6.382	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.042	-0.021	2.226	-0.705	-1.571	4.311	-0.729	-2.716	0.003
258	A	276	GLY	0	0.022	0.025	4.972	0.650	0.759	-0.001	-0.003	-0.104	0.000
259	A	277	ALA	0	0.022	-0.018	8.081	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	278	ASN	0	0.048	0.045	6.822	-0.165	-0.165	0.000	0.000	0.000	0.000
261	A	279	HIS	0	0.060	-0.010	6.840	-0.099	-0.099	0.000	0.000	0.000	0.000
262	A	280	GLN	0	-0.022	-0.021	4.840	-0.610	-0.610	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.029	-0.017	2.296	-3.566	-1.518	7.378	-3.586	-5.841	0.030
264	A	282	LEU	0	-0.007	-0.013	2.899	-7.866	-7.150	0.146	0.619	-1.482	-0.012
265	A	283	LEU	0	0.004	0.018	5.607	-0.435	-0.435	0.000	0.000	0.000	0.000
266	A	284	PRO	0	0.033	0.022	2.125	-1.798	-1.201	1.873	-0.748	-1.722	-0.001
267	A	285	CYS	0	-0.016	0.001	3.373	0.389	0.781	0.006	-0.075	-0.324	0.000
268	A	286	THR	0	0.009	-0.002	5.179	1.050	1.091	-0.001	-0.002	-0.038	0.000
269	A	287	MET	0	-0.036	-0.010	7.757	0.372	0.372	0.000	0.000	0.000	0.000
270	A	288	LEU	0	0.020	0.006	6.197	0.260	0.260	0.000	0.000	0.000	0.000
271	A	289	VAL	0	-0.014	-0.006	8.387	0.251	0.251	0.000	0.000	0.000	0.000
272	A	290	GLY	0	0.038	-0.023	10.832	0.195	0.195	0.000	0.000	0.000	0.000
273	A	291	ALA	0	-0.045	-0.004	12.634	0.124	0.124	0.000	0.000	0.000	0.000
274	A	292	THR	0	0.027	0.000	12.881	0.121	0.121	0.000	0.000	0.000	0.000
275	A	293	TYR	0	-0.009	-0.003	14.876	0.082	0.082	0.000	0.000	0.000	0.000
276	A	294	MET	0	0.002	0.021	16.763	0.060	0.060	0.000	0.000	0.000	0.000
277	A	295	LEU	0	-0.019	0.004	18.500	0.050	0.050	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.050	-0.029	17.843	0.033	0.033	0.000	0.000	0.000	0.000
279	A	297	VAL	0	0.040	0.021	20.920	0.031	0.031	0.000	0.000	0.000	0.000
280	A	298	ASP	-1	-0.784	-0.920	22.772	-0.183	-0.183	0.000	0.000	0.000	0.000
281	A	299	ASN	0	-0.109	-0.044	22.964	0.025	0.025	0.000	0.000	0.000	0.000
282	A	300	VAL	0	0.055	0.030	24.731	0.015	0.015	0.000	0.000	0.000	0.000
283	A	301	ALA	0	-0.005	-0.009	27.282	0.014	0.014	0.000	0.000	0.000	0.000
284	A	302	ARG	1	0.828	0.933	27.178	0.181	0.181	0.000	0.000	0.000	0.000
285	A	303	SER	0	-0.046	-0.035	28.703	0.012	0.012	0.000	0.000	0.000	0.000
286	A	304	LEU	0	-0.066	-0.020	30.772	0.008	0.008	0.000	0.000	0.000	0.000
287	A	305	SER	0	-0.016	-0.014	32.479	0.009	0.009	0.000	0.000	0.000	0.000
288	A	306	ASP	-1	-0.873	-0.916	35.304	-0.104	-0.104	0.000	0.000	0.000	0.000
289	A	307	ALA	0	-0.075	-0.036	37.592	0.003	0.003	0.000	0.000	0.000	0.000
290	A	308	GLU	-1	-0.801	-0.915	31.582	-0.157	-0.157	0.000	0.000	0.000	0.000
291	A	309	ILE	0	-0.012	0.016	31.088	0.004	0.004	0.000	0.000	0.000	0.000
292	A	310	PRO	0	0.010	-0.005	31.176	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	311	ILE	0	0.023	-0.005	23.598	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	312	SER	0	-0.066	-0.065	26.681	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	313	ILE	0	0.005	0.004	27.974	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	314	LEU	0	0.029	0.002	26.505	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	315	THR	0	-0.007	-0.004	22.634	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	316	ALA	0	-0.014	0.005	24.307	-0.022	-0.022	0.000	0.000	0.000	0.000
299	A	317	LEU	0	0.007	-0.001	26.912	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	318	ILE	0	-0.016	0.006	22.447	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.021	-0.013	22.054	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	320	ALA	0	0.003	0.011	23.064	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	321	PRO	0	0.016	0.014	25.188	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.009	0.011	18.339	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	323	PHE	0	-0.018	-0.026	20.650	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	324	GLY	0	0.036	0.021	22.172	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	325	VAL	0	-0.002	0.001	21.441	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	326	LEU	0	-0.071	-0.050	16.717	-0.025	-0.025	0.000	0.000	0.000	0.000
309	A	327	VAL	0	-0.019	-0.002	20.236	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	328	TYR	0	-0.037	-0.020	22.553	0.012	0.012	0.000	0.000	0.000	0.000
311	A	329	LYS	1	0.875	0.958	17.713	0.543	0.543	0.000	0.000	0.000	0.000
312	A	330	LEU	0	-0.005	0.004	20.253	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:TYR)