FMO DATABASE

FMODB ID: 2J36R

Calculation Name: 3QYJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QYJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Z0Q1

Base Structure: X-ray

Registration Date: 2023-09-19

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	291
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4601562.640639
FMO2-HF: Nuclear repulsion	4484483.849673
FMO2-HF: Total energy	-117078.790966
FMO2-MP2: Total energy	-117420.456963

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.
-14.181	-3.643	6.714	-4.856	-12.397	-0.016

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 : 0.012 / q_NPA : 0.004

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	THR	0	0.038	0.025	2.712	-2.238	0.598	0.081	-1.309	-1.608	0.004
4	A	4	ASN	0	-0.024	-0.024	4.869	0.637	0.779	-0.001	-0.011	-0.130	0.000
5	A	5	PHE	0	-0.020	-0.003	6.995	0.564	0.564	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.865	-0.907	8.893	-0.997	-0.997	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.029	-0.029	9.114	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.012	-0.008	11.054	0.106	0.106	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.009	-0.011	13.906	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.005	0.011	16.272	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.805	-0.865	19.261	-0.294	-0.294	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.062	-0.044	21.600	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.055	-0.062	24.255	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.886	-0.931	26.099	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.028	-0.003	21.189	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.829	0.899	18.855	0.353	0.353	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.006	0.002	16.039	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.008	-0.002	9.601	-0.134	-0.134	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.007	-0.001	11.673	0.123	0.123	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.002	6.767	-0.213	-0.213	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.860	0.915	9.950	0.832	0.832	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.018	0.011	10.308	-0.214	-0.214	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.044	0.029	12.319	0.133	0.133	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.019	0.000	14.781	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.058	0.035	18.548	0.032	0.032	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.021	-0.001	20.612	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.021	0.021	18.971	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.014	-0.010	15.262	0.040	0.040	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.007	0.010	15.623	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.029	-0.017	10.699	0.061	0.061	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.017	0.007	13.654	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.004	-0.006	11.647	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.056	0.023	13.571	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.029	0.009	13.667	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.039	-0.015	13.235	0.047	0.047	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.018	-0.042	9.366	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.053	0.015	6.899	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.897	0.910	5.970	0.981	0.981	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.017	0.002	2.552	-0.622	-0.287	1.614	-0.318	-1.631	0.002
40	A	40	MET	0	0.023	0.038	5.121	1.750	1.990	0.001	-0.020	-0.221	0.000
41	A	41	TRP	0	-0.020	-0.017	7.451	0.089	0.089	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.056	-0.033	2.555	-2.487	-0.440	0.995	-0.722	-2.320	-0.004
43	A	43	LYS	1	0.791	0.880	4.477	-3.226	-3.080	-0.001	-0.014	-0.132	0.000
44	A	44	ILE	0	0.010	0.003	7.051	-0.387	-0.387	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.009	0.003	7.117	-0.236	-0.236	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.007	-0.008	5.457	-0.241	-0.241	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.001	0.012	8.442	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.014	-0.001	11.570	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.008	0.005	10.983	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.051	-0.016	12.609	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.101	-0.060	14.940	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.002	0.010	16.254	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.018	-0.023	15.718	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.008	-0.003	10.837	0.061	0.061	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.010	0.002	12.943	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.014	-0.008	9.278	0.137	0.137	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.007	-0.018	10.933	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.783	-0.861	10.398	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.034	0.007	13.079	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.777	0.848	16.370	0.038	0.038	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.032	-0.039	18.709	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.057	-0.061	13.613	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.033	0.008	10.908	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.838	-0.884	9.822	-0.730	-0.730	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.014	-0.014	12.957	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.031	-0.003	15.868	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.868	0.924	14.803	0.249	0.249	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.001	0.013	20.883	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.040	0.029	24.749	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.043	0.023	26.747	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.052	-0.011	28.749	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.028	-0.004	31.905	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.029	0.009	33.968	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.014	-0.023	28.574	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.028	0.017	28.965	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.033	-0.020	27.326	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.043	-0.011	21.355	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.030	0.014	25.387	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.735	0.837	23.093	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.813	0.886	25.827	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.005	0.012	25.788	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.044	-0.012	20.204	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.002	-0.009	22.162	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.025	-0.024	24.008	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.733	-0.836	21.302	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.011	0.010	17.902	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.005	-0.002	21.166	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.764	-0.843	24.113	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.005	-0.010	17.623	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.050	-0.008	18.763	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.007	-0.020	21.450	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.819	0.900	22.563	0.212	0.212	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.060	-0.021	17.395	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.024	0.012	21.633	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.040	-0.035	18.931	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.737	-0.842	24.282	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.048	-0.026	25.985	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.040	-0.025	21.046	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.000	0.025	20.086	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.021	0.007	19.091	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.009	0.014	15.911	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.030	0.018	16.445	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.024	0.002	14.203	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.777	-0.885	16.866	0.361	0.361	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.778	0.850	17.937	-0.228	-0.228	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.073	0.044	17.544	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.024	-0.013	18.543	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.855	0.923	20.895	-0.244	-0.244	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.001	0.001	20.505	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.019	0.009	20.658	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.032	-0.007	22.691	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.751	0.840	26.052	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.014	0.011	22.186	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.007	-0.012	26.119	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.082	-0.028	27.697	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.721	-0.838	29.478	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.040	-0.012	27.907	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.034	0.021	29.143	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.008	-0.001	30.886	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.816	0.894	26.552	0.061	0.061	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.013	0.010	24.313	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.881	0.931	25.515	0.029	0.029	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.751	0.831	23.649	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.002	0.000	22.407	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.016	0.019	19.653	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.036	-0.015	20.423	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.012	-0.009	15.940	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.762	-0.878	19.450	0.435	0.435	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.067	-0.024	21.168	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.059	0.049	23.696	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.059	0.025	26.922	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.035	0.000	27.019	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.012	0.001	28.861	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.854	0.902	31.872	-0.119	-0.119	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.031	0.011	26.820	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.019	-0.002	28.858	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.833	0.914	32.858	-0.081	-0.081	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.077	-0.053	34.311	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.039	-0.027	34.002	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.740	-0.850	34.748	0.142	0.142	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.040	0.011	34.812	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.856	-0.904	32.217	0.193	0.193	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.039	0.013	28.329	0.014	0.014	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.018	0.002	29.803	0.012	0.012	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.046	-0.024	30.385	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.062	-0.043	27.311	0.013	0.013	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.020	-0.015	24.024	0.026	0.026	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.079	0.059	22.692	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.007	-0.011	21.369	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.005	-0.003	23.721	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.020	0.009	27.019	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.009	0.002	23.909	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.001	-0.005	21.538	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.021	-0.003	25.739	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.077	-0.032	28.720	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.034	0.008	30.085	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.924	-0.977	32.261	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.007	0.009	28.527	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.047	0.047	28.639	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.017	-0.010	24.648	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.677	-0.813	23.720	0.055	0.055	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.050	-0.024	24.151	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.045	-0.039	25.789	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.040	-0.008	19.600	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.019	0.000	21.043	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.034	-0.007	22.092	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.050	-0.034	19.268	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.075	0.052	16.305	0.033	0.033	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.763	-0.861	13.622	0.329	0.329	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.019	-0.013	15.527	0.071	0.071	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.006	-0.015	18.480	0.035	0.035	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.035	0.023	11.152	0.034	0.034	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.844	0.897	12.158	-0.459	-0.459	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.840	0.909	15.497	-0.314	-0.314	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.061	-0.022	16.616	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.017	-0.009	10.866	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.844	-0.909	15.502	0.457	0.457	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.871	0.967	18.112	-0.295	-0.295	0.000	0.000	0.000	0.000
179	A	179	TRP	0	-0.048	-0.035	17.185	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.043	0.040	16.477	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.776	0.869	17.473	-0.547	-0.547	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.803	-0.891	15.227	0.913	0.913	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.008	0.001	12.586	0.131	0.131	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.007	-0.026	12.533	0.116	0.116	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.039	0.003	11.170	0.242	0.242	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.029	-0.002	8.221	0.444	0.444	0.000	0.000	0.000	0.000
187	A	187	HIS	0	0.077	0.042	4.171	-0.761	0.176	0.059	-0.218	-0.779	0.000
188	A	188	PRO	0	0.047	0.013	5.928	0.035	0.035	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.023	-0.005	2.260	-4.474	-2.740	2.491	-1.406	-2.818	-0.009
190	A	190	ALA	0	0.009	0.006	2.644	-4.620	-2.734	1.374	-1.043	-2.217	-0.009
191	A	191	LEU	0	-0.012	-0.005	3.384	-0.871	-1.052	0.035	0.294	-0.148	0.000
192	A	192	ALA	0	0.004	0.004	5.366	-0.309	-0.309	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.803	-0.860	3.090	-1.970	-1.554	0.066	-0.089	-0.393	0.000
194	A	194	TYR	0	-0.031	-0.049	5.472	0.130	0.130	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.009	0.004	8.119	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.715	0.808	7.395	0.923	0.923	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.045	-0.010	8.580	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.006	-0.007	11.507	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.006	-0.026	13.343	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.040	-0.004	13.079	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.078	0.025	17.054	0.020	0.020	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.011	-0.005	19.856	0.015	0.015	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.007	0.014	14.497	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.012	0.028	17.902	0.032	0.032	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.012	-0.009	19.554	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.014	0.028	19.843	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.053	-0.039	16.626	0.026	0.026	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.036	-0.024	20.046	0.024	0.024	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.781	-0.867	23.305	0.028	0.028	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.742	-0.820	20.646	0.148	0.148	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.017	-0.032	19.718	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.741	0.840	24.915	-0.052	-0.052	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.027	0.028	26.767	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.058	-0.035	25.983	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.017	-0.007	28.098	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.016	-0.024	31.033	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.059	0.039	30.531	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.752	-0.870	27.548	0.067	0.067	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.074	-0.026	31.018	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.914	-0.951	33.761	0.032	0.032	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.000	-0.010	31.163	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.777	-0.880	31.819	0.090	0.090	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.868	-0.904	34.414	0.066	0.066	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.051	-0.019	37.636	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.796	-0.865	34.857	0.040	0.040	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.026	0.028	35.522	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.892	0.928	38.082	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.026	0.010	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.792	0.891	34.697	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.008	-0.012	28.370	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.019	-0.004	31.873	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.044	0.001	27.874	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.067	0.040	27.774	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.007	-0.021	26.021	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.017	0.003	21.415	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.007	-0.022	23.736	0.011	0.011	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.003	0.011	19.328	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	TRP	0	0.008	-0.009	21.675	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.039	0.024	21.034	0.007	0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.983	-1.011	21.673	0.305	0.305	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.925	0.968	20.209	-0.573	-0.573	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.012	0.004	23.373	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.027	-0.022	24.063	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.032	-0.003	23.681	-0.026	-0.026	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.062	0.018	26.642	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.871	0.937	26.699	-0.303	-0.303	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.744	0.851	30.288	-0.181	-0.181	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.015	-0.012	29.346	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.835	-0.899	31.419	0.171	0.171	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.041	0.004	26.403	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.044	0.024	28.200	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.033	-0.013	31.128	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.081	-0.050	30.656	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	TRP	0	0.018	-0.025	26.322	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.973	0.999	31.305	-0.147	-0.147	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.818	-0.868	34.366	0.101	0.101	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.779	0.869	31.935	-0.101	-0.101	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.008	-0.005	30.959	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	-0.004	33.059	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.899	-0.938	31.972	0.093	0.093	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.028	-0.006	29.186	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.038	-0.009	28.239	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.053	0.005	26.085	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.053	-0.030	24.313	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	265	SER	0	0.002	0.009	24.496	0.019	0.019	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.028	0.012	18.743	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.085	0.061	20.428	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.091	-0.052	17.553	0.053	0.053	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.002	0.013	18.547	-0.075	-0.075	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.803	0.876	17.210	-0.476	-0.476	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.035	0.002	12.589	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.016	0.021	13.539	0.156	0.156	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.012	0.002	10.943	0.025	0.025	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.807	-0.889	7.315	2.935	2.935	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.736	-0.899	10.485	0.831	0.831	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.005	0.021	13.803	-0.055	-0.055	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.005	0.020	10.635	-0.080	-0.080	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.904	-0.953	12.761	0.446	0.446	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.847	-0.948	15.228	0.580	0.580	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.025	-0.034	14.738	-0.077	-0.077	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.006	-0.005	13.663	-0.058	-0.058	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.011	0.002	15.656	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.004	0.006	19.129	-0.052	-0.052	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.013	-0.016	15.549	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.017	0.010	18.072	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.029	0.007	19.730	-0.051	-0.051	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.001	0.018	21.783	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.031	-0.025	18.653	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.077	-0.044	21.848	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.059	-0.027	24.358	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	291	CYM	-1	-0.837	-0.845	27.527	0.071	0.071	0.000	0.000	0.000	0.000

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