FMO DATABASE

FMODB ID: 2J6YR

Calculation Name: 2HQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQ1

Chain ID: A

ChEMBL ID:

UniProt ID: A3DDY9

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	OptHSide
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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2437283.489244
FMO2-HF: Nuclear repulsion	2354610.587984
FMO2-HF: Total energy	-82672.90126
FMO2-MP2: Total energy	-82911.782275

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.
-21.57	-14.983	8.906	-4.327	-11.166	-0.025

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 : -0.027 / q_NPA : -0.023

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	LEU	0	-0.035	-0.026	3.405	-0.255	1.553	-0.005	-0.750	-1.052	0.001
4	A	4	LYS	1	0.896	0.964	2.381	-12.372	-9.753	1.920	-1.649	-2.890	0.014
5	A	5	GLY	0	-0.007	-0.001	4.153	-1.258	-1.099	0.004	-0.074	-0.090	0.000
6	A	6	LYS	1	0.861	0.957	7.131	-1.189	-1.189	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.013	-0.007	8.875	0.189	0.189	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.017	-0.012	11.145	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.024	0.012	12.781	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.011	0.006	14.043	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.053	0.033	17.038	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.016	0.015	20.349	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.022	-0.037	17.068	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.005	0.011	18.040	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.928	0.944	20.128	0.104	0.104	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.040	0.025	20.684	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.056	0.020	18.623	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.072	0.035	17.564	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.773	0.870	15.664	0.355	0.355	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.052	0.024	14.120	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.002	-0.012	12.770	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.006	0.000	11.811	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.038	0.024	9.360	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.891	0.956	7.378	1.299	1.299	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.022	-0.011	7.012	-0.214	-0.214	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.026	0.008	6.438	0.384	0.384	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.044	-0.032	3.956	-0.296	0.154	0.002	-0.060	-0.393	0.000
28	A	28	MET	0	-0.076	0.003	2.541	-4.789	-2.818	1.979	-1.344	-2.605	-0.016
29	A	29	GLY	0	-0.022	-0.030	2.377	-2.524	-1.248	4.843	-2.385	-3.734	-0.025
30	A	30	ALA	0	0.025	0.026	3.332	1.629	-0.067	0.163	1.935	-0.402	0.001
31	A	31	ASN	0	-0.003	-0.007	6.724	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.004	-0.004	9.773	-0.146	-0.146	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.012	0.008	12.403	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.008	0.008	14.585	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.015	-0.001	17.393	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.033	-0.020	21.091	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.087	0.047	23.858	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.069	0.023	26.394	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.005	0.010	28.256	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.112	-0.050	24.681	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.066	0.029	26.117	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.003	-0.004	21.979	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.028	-0.008	19.453	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.769	-0.861	19.422	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.026	0.021	19.134	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.013	-0.003	15.793	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.000	0.002	14.959	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.892	-0.942	14.338	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.864	-0.911	14.016	-0.411	-0.411	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.027	-0.032	10.579	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.917	0.965	9.564	-0.339	-0.339	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.000	0.002	10.649	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.037	-0.010	7.896	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.010	0.000	6.341	-0.498	-0.498	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.066	-0.015	6.086	0.395	0.395	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.047	-0.023	7.505	-0.262	-0.262	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.018	-0.007	10.233	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.022	0.030	13.051	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.008	-0.019	16.764	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.014	0.022	19.430	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.827	0.866	22.345	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.041	0.022	25.191	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.964	-0.993	27.037	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.005	-0.011	24.275	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.875	0.939	27.748	0.031	0.031	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.042	-0.033	30.935	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.000	-0.012	30.763	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.832	-0.906	30.641	0.069	0.069	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.802	-0.892	28.475	0.057	0.057	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.080	-0.035	25.887	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.826	-0.914	25.702	0.161	0.161	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.017	0.004	25.956	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.006	0.004	21.463	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.009	-0.007	21.663	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.815	0.885	21.857	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.015	0.003	21.446	0.027	0.027	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.002	0.002	17.679	0.037	0.037	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.055	-0.015	17.858	0.076	0.076	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.818	-0.893	19.820	0.291	0.291	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.053	-0.008	16.871	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.015	-0.033	13.460	0.089	0.089	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.009	0.013	15.499	0.081	0.081	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.802	0.862	12.446	-0.834	-0.834	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.010	-0.013	15.391	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.785	-0.831	12.053	0.805	0.805	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.015	-0.001	10.139	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	0.013	14.503	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.003	-0.011	14.524	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.018	-0.019	17.579	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.045	-0.031	19.905	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.028	0.016	21.810	0.013	0.013	0.000	0.000	0.000	0.000
92	A	107	TRP	0	0.054	0.000	39.404	0.000	0.000	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.875	-0.933	38.534	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.898	-0.957	35.864	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	110	VAL	0	-0.026	-0.010	34.249	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	111	LEU	0	0.018	0.009	33.323	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	112	ASN	0	0.010	-0.010	33.373	0.009	0.009	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.014	0.012	29.751	0.007	0.007	0.000	0.000	0.000	0.000
99	A	114	ASN	0	-0.006	0.023	26.573	0.001	0.001	0.000	0.000	0.000	0.000
100	A	115	LEU	0	0.020	0.007	28.162	0.005	0.005	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.919	0.962	29.709	0.003	0.003	0.000	0.000	0.000	0.000
102	A	117	SER	0	0.052	0.013	26.921	0.013	0.013	0.000	0.000	0.000	0.000
103	A	118	ALA	0	0.024	0.026	25.268	0.013	0.013	0.000	0.000	0.000	0.000
104	A	119	TYR	0	0.007	0.025	26.113	0.019	0.019	0.000	0.000	0.000	0.000
105	A	120	LEU	0	-0.025	-0.013	28.564	0.014	0.014	0.000	0.000	0.000	0.000
106	A	121	CYS	0	0.011	0.017	23.326	0.016	0.016	0.000	0.000	0.000	0.000
107	A	122	THR	0	-0.001	-0.017	23.816	0.021	0.021	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.913	0.960	24.861	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	124	ALA	0	0.000	0.000	25.623	0.012	0.012	0.000	0.000	0.000	0.000
110	A	125	VAL	0	0.039	0.010	19.654	0.019	0.019	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.030	-0.015	22.322	0.027	0.027	0.000	0.000	0.000	0.000
112	A	127	LYS	1	0.822	0.913	24.163	-0.138	-0.138	0.000	0.000	0.000	0.000
113	A	128	ILE	0	-0.004	-0.011	19.815	0.007	0.007	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.013	0.017	17.186	0.012	0.012	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.009	-0.004	20.972	0.010	0.010	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.878	0.943	23.219	-0.245	-0.245	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.038	-0.027	17.080	0.041	0.041	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.936	0.983	19.982	-0.224	-0.224	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.007	0.003	16.393	0.025	0.025	0.000	0.000	0.000	0.000
120	A	135	GLY	0	0.030	0.000	16.472	0.021	0.021	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.816	0.918	13.176	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.017	0.010	16.635	0.010	0.010	0.000	0.000	0.000	0.000
123	A	138	ILE	0	0.006	-0.002	14.078	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.002	-0.009	18.480	0.010	0.010	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.038	0.012	17.820	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.035	-0.012	21.942	0.015	0.015	0.000	0.000	0.000	0.000
127	A	142	SER	0	0.055	0.031	24.939	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.049	0.012	36.003	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.026	0.009	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	154	ASN	0	0.070	0.044	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	155	TYR	0	0.043	0.021	33.422	0.004	0.004	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.003	0.008	33.444	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	157	ALA	0	0.021	0.008	34.573	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	SER	0	-0.004	-0.019	32.251	0.006	0.006	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.937	0.973	27.337	0.131	0.131	0.000	0.000	0.000	0.000
136	A	160	ALA	0	-0.001	-0.004	29.998	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.030	0.015	32.101	0.005	0.005	0.000	0.000	0.000	0.000
138	A	162	LEU	0	0.005	0.000	25.101	0.008	0.008	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.018	0.025	27.135	0.005	0.005	0.000	0.000	0.000	0.000
140	A	164	GLY	0	-0.005	0.000	28.545	0.005	0.005	0.000	0.000	0.000	0.000
141	A	165	PHE	0	0.001	-0.006	26.130	0.009	0.009	0.000	0.000	0.000	0.000
142	A	166	THR	0	0.013	-0.015	23.560	0.010	0.010	0.000	0.000	0.000	0.000
143	A	167	LYS	1	0.929	0.975	26.103	0.058	0.058	0.000	0.000	0.000	0.000
144	A	168	SER	0	-0.011	0.002	28.198	0.007	0.007	0.000	0.000	0.000	0.000
145	A	169	ILE	0	0.008	0.002	24.754	0.009	0.009	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.006	0.007	24.727	0.014	0.014	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.947	0.967	25.704	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.949	-0.966	29.040	0.083	0.083	0.000	0.000	0.000	0.000
149	A	173	PHE	0	0.000	-0.024	25.029	0.016	0.016	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.062	0.051	24.780	0.017	0.017	0.000	0.000	0.000	0.000
151	A	175	ALA	0	-0.030	-0.017	25.325	0.012	0.012	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.800	0.901	25.280	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	177	GLY	0	0.033	0.025	21.726	0.026	0.026	0.000	0.000	0.000	0.000
154	A	178	ILE	0	-0.072	-0.022	20.152	0.012	0.012	0.000	0.000	0.000	0.000
155	A	179	TYR	0	0.016	0.014	17.516	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	180	CYS	0	-0.073	-0.024	20.161	0.004	0.004	0.000	0.000	0.000	0.000
157	A	181	ASN	0	0.026	-0.001	18.480	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	182	ALA	0	0.016	0.005	20.811	0.007	0.007	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.032	0.021	17.560	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.041	-0.032	21.004	0.014	0.014	0.000	0.000	0.000	0.000
161	A	185	PRO	0	-0.007	0.000	21.588	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	186	GLY	0	-0.017	-0.004	24.018	0.022	0.022	0.000	0.000	0.000	0.000
163	A	187	ILE	0	-0.016	-0.008	26.695	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.029	-0.002	22.031	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	189	LYS	1	0.827	0.884	22.490	0.326	0.326	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.031	-0.027	23.555	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.858	-0.939	25.743	-0.201	-0.201	0.000	0.000	0.000	0.000
168	A	192	MET	0	0.026	0.014	27.642	0.009	0.009	0.000	0.000	0.000	0.000
169	A	193	THR	0	0.052	0.011	28.098	0.003	0.003	0.000	0.000	0.000	0.000
170	A	194	ASP	-1	-0.842	-0.901	26.581	-0.268	-0.268	0.000	0.000	0.000	0.000
171	A	195	VAL	0	-0.030	-0.009	29.848	0.004	0.004	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.043	-0.004	32.713	0.012	0.012	0.000	0.000	0.000	0.000
173	A	197	PRO	0	0.033	0.007	34.968	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	198	ASP	-1	-0.761	-0.874	37.031	-0.131	-0.131	0.000	0.000	0.000	0.000
175	A	199	LYS	1	0.867	0.914	38.103	0.116	0.116	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.008	0.001	37.365	0.001	0.001	0.000	0.000	0.000	0.000
177	A	201	LYS	1	0.853	0.939	31.873	0.183	0.183	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.873	-0.942	35.147	-0.163	-0.163	0.000	0.000	0.000	0.000
179	A	203	MET	0	-0.054	-0.004	37.369	0.001	0.001	0.000	0.000	0.000	0.000
180	A	204	TYR	0	0.014	-0.003	33.732	0.003	0.003	0.000	0.000	0.000	0.000
181	A	205	LEU	0	0.020	0.017	30.681	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	206	ASN	0	0.024	0.003	34.018	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.059	-0.027	36.085	0.008	0.008	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.003	0.012	29.405	0.001	0.001	0.000	0.000	0.000	0.000
185	A	209	PRO	0	-0.009	0.013	31.423	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	210	LEU	0	-0.021	-0.011	25.663	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	211	LYS	1	0.790	0.899	29.769	0.146	0.146	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.932	0.972	24.397	0.286	0.286	0.000	0.000	0.000	0.000
189	A	213	PHE	0	-0.022	-0.013	26.797	0.009	0.009	0.000	0.000	0.000	0.000
190	A	214	GLY	0	0.058	0.031	23.388	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	215	THR	0	-0.025	-0.037	19.154	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	216	PRO	0	0.030	-0.005	17.783	0.003	0.003	0.000	0.000	0.000	0.000
193	A	217	GLU	-1	-0.844	-0.934	14.064	-0.582	-0.582	0.000	0.000	0.000	0.000
194	A	218	GLU	-1	-0.874	-0.903	14.683	-0.482	-0.482	0.000	0.000	0.000	0.000
195	A	219	VAL	0	0.007	0.000	16.198	0.005	0.005	0.000	0.000	0.000	0.000
196	A	220	ALA	0	0.003	0.000	12.882	0.025	0.025	0.000	0.000	0.000	0.000
197	A	221	ASN	0	0.017	0.000	11.283	-0.183	-0.183	0.000	0.000	0.000	0.000
198	A	222	VAL	0	0.007	0.021	12.212	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.010	-0.010	12.804	0.046	0.046	0.000	0.000	0.000	0.000
200	A	224	GLY	0	0.017	-0.002	9.539	0.053	0.053	0.000	0.000	0.000	0.000
201	A	225	PHE	0	0.015	0.007	9.577	0.033	0.033	0.000	0.000	0.000	0.000
202	A	226	LEU	0	-0.015	-0.011	11.735	0.068	0.068	0.000	0.000	0.000	0.000
203	A	227	ALA	0	-0.015	-0.001	9.861	0.083	0.083	0.000	0.000	0.000	0.000
204	A	228	SER	0	-0.048	-0.016	8.272	0.115	0.115	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.815	-0.922	9.497	0.369	0.369	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.867	-0.923	9.504	-0.532	-0.532	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.045	-0.018	12.387	0.043	0.043	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.034	-0.033	13.603	0.027	0.027	0.000	0.000	0.000	0.000
209	A	233	TYR	0	-0.019	-0.017	16.600	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	234	ILE	0	-0.001	0.029	17.762	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	235	THR	0	0.036	0.007	19.795	0.009	0.009	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.019	0.014	22.384	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	237	GLN	0	-0.071	-0.038	22.248	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	238	VAL	0	-0.013	-0.021	23.031	0.003	0.003	0.000	0.000	0.000	0.000
215	A	239	ILE	0	0.020	0.018	18.110	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	240	ASN	0	-0.004	-0.005	22.170	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	241	ILE	0	0.010	0.009	19.051	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.787	-0.884	22.845	-0.186	-0.186	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.033	0.016	25.400	0.008	0.008	0.000	0.000	0.000	0.000
220	A	244	GLY	0	0.000	-0.008	27.039	0.006	0.006	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.100	-0.069	29.425	0.023	0.023	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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