FMO DATABASE

FMODB ID: 2NYGR

Calculation Name: 2QI2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QI2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJ74

Base Structure: X-ray

Registration Date: 2023-09-24

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4552147.411787
FMO2-HF: Nuclear repulsion	4427459.218674
FMO2-HF: Total energy	-124688.193113
FMO2-MP2: Total energy	-125055.954443

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-33.95	-20.861	29.821	-14.666	-28.242	-0.106

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.031	0.013	3.603	-0.848	1.390	0.004	-1.016	-1.227	0.002
4	A	4	LEU	0	-0.089	-0.037	5.185	-0.289	-0.262	-0.001	-0.002	-0.024	0.000
5	A	5	GLU	-1	-0.854	-0.916	8.335	0.370	0.370	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.850	-0.917	9.925	0.876	0.876	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.848	-0.906	12.302	0.254	0.254	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.054	0.018	14.896	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.849	0.936	16.983	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.089	-0.064	17.951	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.023	0.019	15.141	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.026	-0.019	12.174	0.053	0.053	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.022	-0.023	7.648	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.720	0.844	7.636	-0.325	-0.325	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.027	0.002	2.776	-1.069	-1.896	5.113	-0.882	-3.403	0.005
16	A	16	ARG	1	0.772	0.857	3.253	-0.604	-0.031	0.015	-0.133	-0.455	0.000
17	A	17	ILE	0	-0.028	0.001	2.571	-4.469	-2.257	1.899	-1.640	-2.471	-0.019
18	A	18	GLU	-1	-0.757	-0.851	2.629	-0.616	0.906	0.712	-0.794	-1.441	0.003
19	A	19	SER	0	-0.047	-0.052	3.296	0.672	1.092	0.002	-0.153	-0.269	0.000
20	A	20	LEU	0	0.055	0.005	5.276	-0.432	-0.394	-0.001	0.000	-0.037	0.000
21	A	21	ASP	-1	-0.741	-0.828	5.881	-1.421	-1.421	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.758	-0.853	2.103	-14.957	-13.068	9.913	-4.874	-6.928	-0.044
23	A	23	LEU	0	-0.019	0.006	2.804	-0.325	0.154	1.010	-0.167	-1.323	-0.010
24	A	24	TRP	0	0.003	0.011	5.295	0.394	0.474	-0.001	-0.002	-0.077	0.000
25	A	25	TYR	0	-0.016	-0.038	2.457	-0.304	0.043	1.350	-0.346	-1.350	0.000
26	A	26	LEU	0	-0.003	-0.008	3.062	-0.368	0.759	0.302	-0.306	-1.122	-0.002
27	A	27	ARG	1	0.860	0.921	3.657	0.942	1.007	0.013	0.033	-0.111	0.000
28	A	28	ASN	0	-0.073	-0.032	6.104	0.350	0.350	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.027	0.036	2.447	-0.492	0.110	0.502	-0.172	-0.932	-0.001
30	A	30	LEU	0	-0.004	0.021	6.442	0.081	0.081	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.031	-0.049	9.025	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.877	-0.930	12.735	0.157	0.157	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.066	-0.041	15.892	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.717	-0.793	11.377	0.485	0.485	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.929	-0.972	14.395	0.258	0.258	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.003	10.394	0.111	0.111	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.045	-0.034	12.349	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.071	0.052	12.272	0.089	0.089	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.029	-0.024	13.774	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.039	-0.031	15.715	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.057	-0.064	17.220	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	55	GLU	-1	-0.929	-0.980	24.113	0.024	0.024	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.886	0.955	17.819	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.752	-0.814	21.041	0.064	0.064	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.943	0.955	18.220	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	59	ILE	0	-0.027	-0.014	17.136	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	60	PRO	0	0.030	0.010	16.555	0.019	0.019	0.000	0.000	0.000	0.000
48	A	61	ILE	0	-0.028	0.002	14.433	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	62	THR	0	0.050	0.037	16.546	0.032	0.032	0.000	0.000	0.000	0.000
50	A	63	ILE	0	0.017	0.006	11.529	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.890	0.927	15.966	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.054	-0.031	16.757	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	66	LYS	1	0.832	0.920	11.159	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	67	VAL	0	-0.058	-0.022	13.696	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	68	GLU	-1	-0.807	-0.912	9.877	-0.650	-0.650	0.000	0.000	0.000	0.000
56	A	69	LYS	1	0.844	0.917	13.155	0.356	0.356	0.000	0.000	0.000	0.000
57	A	70	ILE	0	0.072	0.036	12.164	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.854	-0.941	11.547	-0.491	-0.491	0.000	0.000	0.000	0.000
59	A	72	PHE	0	-0.070	-0.030	12.239	0.087	0.087	0.000	0.000	0.000	0.000
60	A	73	GLN	0	-0.036	-0.011	10.992	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	74	ASP	-1	-0.868	-0.942	11.178	-0.411	-0.411	0.000	0.000	0.000	0.000
62	A	75	PHE	0	-0.012	-0.007	8.322	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	76	ASP	-1	-0.804	-0.858	10.381	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	77	ASN	0	0.022	0.013	9.600	0.027	0.027	0.000	0.000	0.000	0.000
65	A	78	ARG	1	0.949	0.976	13.451	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	79	LEU	0	-0.017	0.000	16.309	0.023	0.023	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.952	0.967	18.418	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	81	ILE	0	0.010	0.010	20.326	0.023	0.023	0.000	0.000	0.000	0.000
69	A	82	LEU	0	0.047	0.038	19.680	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	83	GLY	0	-0.011	0.003	21.118	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	93	LYS	1	0.908	0.940	25.426	-0.129	-0.129	0.000	0.000	0.000	0.000
72	A	94	GLY	0	-0.002	-0.014	25.319	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.884	0.951	25.967	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	96	HIS	0	0.010	-0.009	22.876	0.014	0.014	0.000	0.000	0.000	0.000
75	A	97	GLN	0	0.022	0.010	19.865	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	98	SER	0	-0.063	-0.063	16.604	0.004	0.004	0.000	0.000	0.000	0.000
77	A	99	ILE	0	0.024	0.005	11.837	0.026	0.026	0.000	0.000	0.000	0.000
78	A	100	THR	0	0.016	-0.002	12.749	0.004	0.004	0.000	0.000	0.000	0.000
79	A	101	VAL	0	-0.073	-0.029	6.706	0.063	0.063	0.000	0.000	0.000	0.000
80	A	102	THR	0	0.034	0.013	9.465	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	103	VAL	0	0.034	-0.005	7.606	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	104	ASP	-1	-0.833	-0.895	7.493	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	105	SER	0	-0.048	-0.004	8.075	0.166	0.166	0.000	0.000	0.000	0.000
84	A	106	GLU	-1	-0.866	-0.940	6.808	0.059	0.059	0.000	0.000	0.000	0.000
85	A	107	ILE	0	-0.061	-0.033	6.606	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	108	SER	0	0.000	0.010	7.839	0.440	0.440	0.000	0.000	0.000	0.000
87	A	109	ILE	0	-0.009	-0.014	6.062	-0.209	-0.209	0.000	0.000	0.000	0.000
88	A	110	THR	0	0.019	0.014	10.413	0.080	0.080	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.752	0.874	10.003	-0.740	-0.740	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.911	-0.947	14.364	0.300	0.300	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.046	-0.052	7.611	0.130	0.130	0.000	0.000	0.000	0.000
92	A	114	ASP	-1	-0.737	-0.839	13.724	0.338	0.338	0.000	0.000	0.000	0.000
93	A	115	ASP	-1	-0.867	-0.948	13.345	0.360	0.360	0.000	0.000	0.000	0.000
94	A	116	GLN	0	-0.039	-0.022	12.907	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	117	HIS	0	-0.062	-0.058	8.996	0.002	0.002	0.000	0.000	0.000	0.000
96	A	118	ILE	0	-0.017	-0.007	8.536	0.356	0.356	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.823	-0.907	9.384	0.405	0.405	0.000	0.000	0.000	0.000
98	A	120	LEU	0	-0.055	-0.031	5.872	-0.156	-0.156	0.000	0.000	0.000	0.000
99	A	121	LEU	0	0.004	0.009	3.853	0.003	0.548	0.069	-0.120	-0.494	0.000
100	A	122	LYS	1	0.819	0.911	5.120	-0.659	-0.596	-0.001	-0.002	-0.059	0.000
101	A	123	GLU	-1	-0.801	-0.866	6.812	-0.875	-0.875	0.000	0.000	0.000	0.000
102	A	124	ALA	0	0.009	-0.001	2.497	-1.084	-0.629	2.077	-0.702	-1.830	-0.002
103	A	125	THR	0	-0.064	-0.044	2.060	-10.234	-9.408	6.838	-3.329	-4.335	-0.038
104	A	126	ASP	-1	-0.786	-0.869	3.851	0.553	0.747	0.005	-0.026	-0.173	0.000
105	A	127	GLU	-1	-0.887	-0.947	6.188	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.776	0.868	7.080	0.131	0.131	0.000	0.000	0.000	0.000
107	A	129	TYR	0	-0.073	-0.039	7.915	0.141	0.141	0.000	0.000	0.000	0.000
108	A	130	VAL	0	-0.030	-0.003	3.699	-0.198	0.016	0.001	-0.033	-0.181	0.000
109	A	131	THR	0	-0.025	-0.009	6.733	0.151	0.151	0.000	0.000	0.000	0.000
110	A	132	VAL	0	-0.008	0.004	8.796	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	133	TYR	0	-0.023	-0.013	11.535	0.123	0.123	0.000	0.000	0.000	0.000
112	A	134	THR	0	-0.015	0.001	15.333	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	135	ALA	0	-0.012	-0.008	17.901	0.026	0.026	0.000	0.000	0.000	0.000
114	A	136	VAL	0	-0.002	-0.008	21.100	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	137	ALA	0	-0.020	0.017	24.658	0.011	0.011	0.000	0.000	0.000	0.000
116	A	138	MET	0	-0.016	-0.013	27.254	0.000	0.000	0.000	0.000	0.000	0.000
117	A	139	ASP	-1	-0.799	-0.883	30.637	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.820	-0.915	34.441	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	141	ASP	-1	-0.924	-0.955	36.649	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	142	GLU	-1	-0.808	-0.865	31.434	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	143	ALA	0	0.030	0.009	28.870	0.001	0.001	0.000	0.000	0.000	0.000
122	A	144	GLN	0	0.018	0.017	25.918	0.007	0.007	0.000	0.000	0.000	0.000
123	A	145	ILE	0	-0.023	-0.016	21.186	0.003	0.003	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.006	-0.007	19.854	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.021	-0.003	14.161	0.018	0.018	0.000	0.000	0.000	0.000
126	A	148	ILE	0	-0.015	-0.007	14.666	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	149	HIS	1	0.836	0.893	10.062	0.859	0.859	0.000	0.000	0.000	0.000
128	A	150	PRO	0	0.079	0.057	7.968	0.133	0.133	0.000	0.000	0.000	0.000
129	A	151	TYR	0	-0.041	-0.047	8.191	0.226	0.226	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.009	-0.006	12.084	0.102	0.102	0.000	0.000	0.000	0.000
131	A	153	ILE	0	-0.036	-0.007	15.014	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	154	GLN	0	0.079	0.071	15.090	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	155	GLN	0	0.003	-0.005	17.857	0.017	0.017	0.000	0.000	0.000	0.000
134	A	156	VAL	0	-0.036	-0.018	17.926	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.017	0.007	20.801	0.012	0.012	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.074	-0.037	24.414	0.000	0.000	0.000	0.000	0.000	0.000
137	A	159	VAL	0	-0.024	0.002	27.874	0.005	0.005	0.000	0.000	0.000	0.000
138	A	160	TYR	0	0.002	-0.024	30.523	0.002	0.002	0.000	0.000	0.000	0.000
139	A	161	SER	0	-0.033	-0.009	34.208	0.004	0.004	0.000	0.000	0.000	0.000
140	A	162	GLY	0	0.033	0.007	36.691	0.004	0.004	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.801	0.889	39.064	0.075	0.075	0.000	0.000	0.000	0.000
142	A	164	SER	0	-0.019	-0.035	40.943	0.004	0.004	0.000	0.000	0.000	0.000
143	A	165	GLY	0	-0.040	-0.010	43.269	0.003	0.003	0.000	0.000	0.000	0.000
144	A	166	LYS	1	0.859	0.931	39.229	0.076	0.076	0.000	0.000	0.000	0.000
145	A	167	TYR	0	0.038	0.013	45.228	0.001	0.001	0.000	0.000	0.000	0.000
146	A	168	ALA	0	-0.028	-0.001	47.242	0.001	0.001	0.000	0.000	0.000	0.000
147	A	169	GLU	-1	-0.868	-0.923	48.206	-0.049	-0.049	0.000	0.000	0.000	0.000
148	A	170	GLY	0	-0.042	-0.034	49.281	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.043	-0.028	46.573	0.001	0.001	0.000	0.000	0.000	0.000
150	A	172	TYR	0	-0.027	-0.016	38.672	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	173	SER	0	0.018	0.021	41.481	0.000	0.000	0.000	0.000	0.000	0.000
152	A	174	GLU	-1	-0.730	-0.840	37.252	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	175	ALA	0	0.023	0.016	36.698	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	176	SER	0	-0.035	-0.023	35.629	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	177	TYR	0	-0.021	-0.022	32.661	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	178	PHE	0	0.026	-0.004	32.037	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	179	ASP	-1	-0.794	-0.877	30.843	-0.088	-0.088	0.000	0.000	0.000	0.000
158	A	180	GLN	0	-0.014	-0.007	30.456	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	181	ILE	0	-0.001	0.015	26.771	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	182	VAL	0	0.021	0.002	26.384	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	183	ASN	0	-0.038	-0.029	25.828	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	184	ALA	0	-0.003	0.004	25.017	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	185	LEU	0	-0.002	-0.011	21.623	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	186	LYS	1	0.831	0.924	21.010	0.132	0.132	0.000	0.000	0.000	0.000
165	A	187	ASN	0	-0.041	-0.011	19.909	0.022	0.022	0.000	0.000	0.000	0.000
166	A	188	TYR	0	0.015	0.012	16.461	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	189	SER	0	0.000	-0.001	13.981	0.025	0.025	0.000	0.000	0.000	0.000
168	A	190	ASN	0	-0.018	-0.009	12.654	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	191	SER	0	0.027	0.014	15.445	0.035	0.035	0.000	0.000	0.000	0.000
170	A	192	ILE	0	0.033	0.025	17.634	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	193	ILE	0	-0.009	-0.005	19.138	0.021	0.021	0.000	0.000	0.000	0.000
172	A	194	ILE	0	-0.031	-0.009	22.427	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	195	LEU	0	0.012	0.001	23.553	0.005	0.005	0.000	0.000	0.000	0.000
174	A	196	GLY	0	0.056	0.031	27.538	0.001	0.001	0.000	0.000	0.000	0.000
175	A	197	PRO	0	0.009	0.015	30.811	0.005	0.005	0.000	0.000	0.000	0.000
176	A	198	GLY	0	0.033	0.030	34.606	0.003	0.003	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.060	-0.049	35.292	0.004	0.004	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.008	0.007	34.142	0.001	0.001	0.000	0.000	0.000	0.000
179	A	201	ARG	1	0.876	0.942	30.323	0.097	0.097	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.756	-0.851	31.195	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.643	0.795	33.394	0.079	0.079	0.000	0.000	0.000	0.000
182	A	204	PHE	0	0.050	0.022	26.827	0.003	0.003	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.079	0.042	28.999	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	206	ARG	1	0.880	0.921	30.008	0.072	0.072	0.000	0.000	0.000	0.000
185	A	207	TYR	0	-0.065	-0.060	31.748	0.006	0.006	0.000	0.000	0.000	0.000
186	A	208	CYS	0	-0.006	-0.006	27.268	0.000	0.000	0.000	0.000	0.000	0.000
187	A	209	ALA	0	0.050	0.028	29.209	0.003	0.003	0.000	0.000	0.000	0.000
188	A	210	GLN	0	-0.068	-0.037	30.266	0.003	0.003	0.000	0.000	0.000	0.000
189	A	211	ARG	1	0.822	0.924	29.458	0.080	0.080	0.000	0.000	0.000	0.000
190	A	212	GLY	0	-0.002	0.005	28.370	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	213	VAL	0	-0.025	-0.007	23.624	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	214	ASN	0	0.003	-0.006	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	215	VAL	0	-0.035	-0.017	23.298	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	216	ILE	0	0.008	0.004	19.607	0.010	0.010	0.000	0.000	0.000	0.000
195	A	217	GLY	0	-0.008	-0.010	23.079	0.005	0.005	0.000	0.000	0.000	0.000
196	A	218	SER	0	0.008	-0.032	25.381	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	219	PHE	0	-0.008	0.018	23.871	0.010	0.010	0.000	0.000	0.000	0.000
198	A	220	PRO	0	-0.019	-0.005	29.013	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	221	ALA	0	0.026	0.006	29.085	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	222	ASN	0	-0.030	-0.029	31.225	0.001	0.001	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.792	0.860	30.456	0.125	0.125	0.000	0.000	0.000	0.000
202	A	224	THR	0	0.051	-0.007	29.513	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	225	ASP	-1	-0.735	-0.820	28.116	-0.146	-0.146	0.000	0.000	0.000	0.000
204	A	226	SER	0	0.066	0.002	23.607	0.001	0.001	0.000	0.000	0.000	0.000
205	A	227	GLY	0	-0.022	0.001	24.635	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	228	ALA	0	-0.027	-0.009	27.079	0.004	0.004	0.000	0.000	0.000	0.000
207	A	229	VAL	0	0.018	0.016	20.538	0.003	0.003	0.000	0.000	0.000	0.000
208	A	230	TYR	0	-0.018	-0.051	19.918	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	231	GLU	-1	-0.840	-0.919	23.735	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	232	PHE	0	-0.008	0.001	20.528	0.009	0.009	0.000	0.000	0.000	0.000
211	A	233	ILE	0	-0.007	0.010	18.547	0.005	0.005	0.000	0.000	0.000	0.000
212	A	234	THR	0	0.020	0.014	21.946	0.000	0.000	0.000	0.000	0.000	0.000
213	A	235	SER	0	-0.084	-0.041	24.913	0.017	0.017	0.000	0.000	0.000	0.000
214	A	236	ALA	0	0.038	0.000	24.869	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.866	-0.929	24.758	-0.105	-0.105	0.000	0.000	0.000	0.000
216	A	238	GLY	0	0.057	0.051	21.294	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	239	ALA	0	0.036	0.000	20.232	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	240	LYS	1	0.750	0.853	20.628	0.097	0.097	0.000	0.000	0.000	0.000
219	A	241	LEU	0	-0.047	-0.002	17.777	0.009	0.009	0.000	0.000	0.000	0.000
220	A	242	LEU	0	0.035	0.019	15.571	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	243	SER	0	-0.032	-0.019	16.348	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.029	-0.004	14.300	0.011	0.011	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.812	-0.915	11.707	-0.520	-0.520	0.000	0.000	0.000	0.000
224	A	246	ARG	1	0.822	0.898	10.729	0.367	0.367	0.000	0.000	0.000	0.000
225	A	247	ILE	0	0.006	0.005	13.675	0.083	0.083	0.000	0.000	0.000	0.000
226	A	248	ALA	0	0.008	0.004	15.900	0.052	0.052	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.788	0.869	11.975	0.333	0.333	0.000	0.000	0.000	0.000
228	A	250	ASP	-1	-0.775	-0.885	15.522	-0.237	-0.237	0.000	0.000	0.000	0.000
229	A	251	LYS	1	0.730	0.838	18.743	0.168	0.168	0.000	0.000	0.000	0.000
230	A	252	GLH	0	-0.070	-0.060	21.500	0.021	0.021	0.000	0.000	0.000	0.000
231	A	253	ILE	0	0.050	0.028	21.069	0.015	0.015	0.000	0.000	0.000	0.000
232	A	254	VAL	0	-0.026	-0.015	22.349	0.015	0.015	0.000	0.000	0.000	0.000
233	A	255	ASP	-1	-0.809	-0.897	24.905	-0.117	-0.117	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.897	-0.916	26.999	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	257	PHE	0	-0.025	-0.012	26.942	0.009	0.009	0.000	0.000	0.000	0.000
236	A	258	LEU	0	-0.008	-0.002	28.107	0.007	0.007	0.000	0.000	0.000	0.000
237	A	259	VAL	0	-0.045	-0.024	30.815	0.006	0.006	0.000	0.000	0.000	0.000
238	A	260	ALA	0	0.011	0.004	31.796	0.005	0.005	0.000	0.000	0.000	0.000
239	A	261	VAL	0	-0.019	-0.011	31.804	0.005	0.005	0.000	0.000	0.000	0.000
240	A	262	LYS	1	0.902	0.960	34.391	0.058	0.058	0.000	0.000	0.000	0.000
241	A	263	LYS	1	0.785	0.873	36.645	0.035	0.035	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.860	-0.905	38.200	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	265	MET	0	-0.022	-0.012	35.739	0.004	0.004	0.000	0.000	0.000	0.000
244	A	266	GLY	0	0.030	0.020	32.727	0.000	0.000	0.000	0.000	0.000	0.000
245	A	267	VAL	0	-0.069	-0.024	30.826	0.002	0.002	0.000	0.000	0.000	0.000
246	A	268	TYR	0	0.035	0.004	29.636	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	269	GLY	0	0.039	0.039	29.196	0.004	0.004	0.000	0.000	0.000	0.000
248	A	270	ARG	1	0.762	0.855	27.054	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.818	-0.900	29.128	0.000	0.000	0.000	0.000	0.000	0.000
250	A	272	GLN	0	0.009	-0.001	32.383	0.004	0.004	0.000	0.000	0.000	0.000
251	A	273	THR	0	0.007	-0.006	27.435	0.001	0.001	0.000	0.000	0.000	0.000
252	A	274	GLU	-1	-0.768	-0.866	29.067	0.029	0.029	0.000	0.000	0.000	0.000
253	A	275	SER	0	-0.027	-0.013	30.482	0.005	0.005	0.000	0.000	0.000	0.000
254	A	276	ALA	0	0.004	-0.011	32.625	0.002	0.002	0.000	0.000	0.000	0.000
255	A	277	LEU	0	-0.026	-0.010	26.728	0.001	0.001	0.000	0.000	0.000	0.000
256	A	278	GLN	0	0.018	0.014	31.302	0.008	0.008	0.000	0.000	0.000	0.000
257	A	279	MET	0	-0.063	-0.011	33.460	0.001	0.001	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.048	0.015	33.412	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	281	ALA	0	-0.029	-0.020	34.484	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	282	LEU	0	-0.006	0.012	28.813	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	283	SER	0	-0.019	-0.025	29.901	0.006	0.006	0.000	0.000	0.000	0.000
262	A	284	ASP	-1	-0.776	-0.814	25.876	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	285	LEU	0	0.012	0.007	23.213	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	286	ILE	0	-0.001	-0.001	22.001	0.001	0.001	0.000	0.000	0.000	0.000
265	A	287	ILE	0	0.016	0.013	19.151	0.002	0.002	0.000	0.000	0.000	0.000
266	A	288	THR	0	-0.003	0.004	18.575	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.763	-0.861	12.509	-0.227	-0.227	0.000	0.000	0.000	0.000
268	A	290	GLU	-1	-0.896	-0.924	15.060	-0.105	-0.105	0.000	0.000	0.000	0.000
269	A	291	MET	0	0.012	0.017	17.393	0.021	0.021	0.000	0.000	0.000	0.000
270	A	292	PHE	0	0.010	0.010	12.454	0.004	0.004	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.838	0.902	10.997	0.115	0.115	0.000	0.000	0.000	0.000
272	A	294	THR	0	-0.012	0.002	16.679	0.014	0.014	0.000	0.000	0.000	0.000
273	A	295	GLU	-1	-0.929	-0.964	20.423	0.077	0.077	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.764	-0.899	22.363	0.020	0.020	0.000	0.000	0.000	0.000
275	A	297	GLY	0	0.042	0.033	21.018	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	298	ARG	1	0.836	0.895	17.746	-0.134	-0.134	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.840	0.911	20.703	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.038	-0.030	23.186	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	301	LEU	0	0.040	0.010	18.165	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	302	SER	0	-0.023	-0.010	22.658	0.001	0.001	0.000	0.000	0.000	0.000
281	A	303	ILE	0	-0.012	-0.007	24.638	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.020	0.005	24.693	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	305	GLN	0	0.016	0.008	23.092	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	306	THR	0	-0.072	-0.042	26.028	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.049	-0.011	29.359	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	308	GLY	0	0.005	0.024	29.125	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	309	THR	0	-0.090	-0.045	26.678	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	310	ARG	1	0.844	0.880	24.296	0.027	0.027	0.000	0.000	0.000	0.000
289	A	311	ILE	0	0.033	0.014	18.946	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	312	HIS	0	-0.007	-0.007	19.130	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	313	ILE	0	0.014	0.012	14.754	0.002	0.002	0.000	0.000	0.000	0.000
292	A	314	VAL	0	0.028	0.036	15.537	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	315	SER	0	0.033	-0.007	13.098	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	316	VAL	0	-0.057	-0.035	15.224	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.037	-0.015	12.919	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	318	ASN	0	-0.008	-0.025	15.261	0.013	0.013	0.000	0.000	0.000	0.000
297	A	319	ASP	-1	-0.851	-0.898	17.903	-0.195	-0.195	0.000	0.000	0.000	0.000
298	A	320	PRO	0	0.025	0.012	20.170	0.024	0.024	0.000	0.000	0.000	0.000
299	A	321	GLY	0	0.095	0.038	18.865	0.025	0.025	0.000	0.000	0.000	0.000
300	A	322	GLN	0	-0.057	-0.040	19.311	0.046	0.046	0.000	0.000	0.000	0.000
301	A	323	ILE	0	-0.010	0.001	22.266	0.021	0.021	0.000	0.000	0.000	0.000
302	A	324	VAL	0	0.022	0.012	21.952	0.014	0.014	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.812	0.886	20.804	0.138	0.138	0.000	0.000	0.000	0.000
304	A	326	LYS	1	0.890	0.943	23.476	0.098	0.098	0.000	0.000	0.000	0.000
305	A	327	PHE	0	-0.024	-0.014	26.876	0.009	0.009	0.000	0.000	0.000	0.000
306	A	328	GLY	0	-0.021	-0.006	26.898	0.009	0.009	0.000	0.000	0.000	0.000
307	A	329	GLY	0	-0.042	-0.024	22.966	0.007	0.007	0.000	0.000	0.000	0.000
308	A	330	PHE	0	-0.001	-0.013	22.868	0.004	0.004	0.000	0.000	0.000	0.000
309	A	331	ALA	0	0.028	0.008	25.498	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	332	GLY	0	0.009	0.003	26.524	0.007	0.007	0.000	0.000	0.000	0.000
311	A	333	ILE	0	0.006	0.012	27.925	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	334	LEU	0	-0.002	-0.010	30.821	0.006	0.006	0.000	0.000	0.000	0.000
313	A	335	ARG	1	0.772	0.879	31.437	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	336	TYR	0	0.007	-0.005	36.094	0.002	0.002	0.000	0.000	0.000	0.000
315	A	337	ARG	1	0.915	0.960	37.565	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	338	VAL	0	-0.009	0.013	35.396	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:1:MET)