FMO DATABASE

FMODB ID: 72VLK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4600255.78384
FMO2-HF: Nuclear repulsion	4483178.463845
FMO2-HF: Total energy	-117077.319995
FMO2-MP2: Total energy	-117419.103996

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.
-16.139	-6.211	8.027	-4.823	-13.127	-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 : -0.006 / q_NPA : -0.016

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	0.027	0.019	3.539	-1.606	0.494	0.060	-0.884	-1.275	0.002
4	A	4	ASN	0	0.003	-0.011	5.337	0.076	0.216	-0.001	-0.010	-0.128	0.000
5	A	5	PHE	0	-0.040	-0.011	6.860	0.289	0.289	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.947	-0.958	8.893	-0.805	-0.805	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.047	-0.034	9.145	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.002	-0.002	11.048	0.118	0.118	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.021	-0.019	13.727	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.002	0.005	16.106	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.870	-0.930	19.075	-0.329	-0.329	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.098	-0.073	21.438	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.044	-0.034	24.067	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.930	-0.969	25.945	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.025	0.000	20.908	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.901	0.972	18.888	0.415	0.415	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.003	-0.006	15.711	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.017	0.002	9.465	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.013	-0.006	11.459	0.106	0.106	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.001	6.651	-0.210	-0.210	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.959	0.978	9.802	0.517	0.517	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.017	0.008	10.321	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.042	0.032	12.230	0.085	0.085	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.025	-0.004	14.769	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.061	0.037	18.535	0.033	0.033	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.028	-0.003	20.487	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.027	0.023	18.852	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.009	-0.007	15.076	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.003	0.010	15.504	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.028	-0.018	10.668	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.014	0.006	13.555	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.002	-0.006	11.470	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.046	0.017	13.340	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.037	0.011	13.446	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.041	-0.015	13.130	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.012	-0.040	9.486	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.060	0.024	6.511	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	HIS	1	0.896	0.923	5.743	1.433	1.433	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.004	0.000	2.437	-0.642	-0.922	2.942	-0.534	-2.128	0.003
40	A	40	MET	0	0.019	0.036	4.835	1.757	2.085	0.006	-0.052	-0.281	0.000
41	A	41	TRP	0	-0.022	-0.019	7.387	0.111	0.111	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.048	-0.028	2.463	-3.631	-1.322	2.162	-0.955	-3.516	-0.006
43	A	43	LYS	1	0.838	0.919	4.460	-2.281	-2.122	-0.001	-0.021	-0.137	0.000
44	A	44	ILE	0	0.017	0.013	6.809	-0.219	-0.219	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.014	0.003	7.040	-0.172	-0.172	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.001	-0.014	5.324	-0.205	-0.205	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.010	0.018	8.429	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.003	-0.001	11.559	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.005	0.005	11.024	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.038	-0.015	12.800	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.055	14.931	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.016	0.010	16.237	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.038	-0.039	15.703	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.009	0.004	10.839	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	0.000	12.805	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.015	-0.007	9.171	0.109	0.109	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.005	-0.027	10.805	-0.151	-0.151	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.754	-0.864	10.202	-0.500	-0.500	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.020	-0.001	12.898	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.816	0.887	16.209	0.091	0.091	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.033	-0.042	18.473	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.056	-0.060	13.339	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.022	-0.002	10.682	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.816	-0.886	9.838	-1.068	-1.068	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.019	-0.011	12.850	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.038	-0.006	15.728	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.859	0.908	14.417	0.444	0.444	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.002	0.016	20.658	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.035	0.025	24.523	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.023	0.016	26.543	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.030	-0.002	28.540	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.020	-0.007	31.681	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.035	0.013	33.731	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.016	-0.015	28.414	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.036	0.020	28.719	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.034	-0.021	27.058	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.044	-0.007	21.027	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.042	0.022	25.132	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.748	0.850	22.855	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.850	0.917	25.642	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.005	0.014	25.422	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.066	-0.024	19.882	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.000	-0.006	21.968	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.021	-0.015	23.832	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.707	-0.830	21.156	-0.155	-0.155	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.024	0.016	17.129	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.011	-0.004	21.044	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.799	-0.893	23.988	-0.137	-0.137	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.003	-0.007	17.529	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.054	-0.010	18.502	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.008	-0.007	21.312	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.880	0.940	22.370	0.201	0.201	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.061	-0.022	17.028	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.025	0.010	21.484	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.038	-0.032	19.018	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.783	-0.893	24.142	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.081	-0.047	25.846	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.057	-0.035	20.920	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.011	0.029	19.954	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.017	0.005	18.981	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.019	0.019	15.913	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.023	0.015	16.370	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.027	0.005	14.048	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.783	-0.895	16.607	0.164	0.164	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.791	0.857	17.653	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.077	0.048	17.393	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.021	-0.010	18.312	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.848	0.920	20.825	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.005	0.005	20.206	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.016	0.007	20.615	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.034	-0.008	22.612	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.750	0.858	25.983	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.001	0.005	22.060	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.022	-0.012	26.024	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.081	-0.023	27.605	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.705	-0.846	29.352	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.080	-0.029	27.587	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.033	0.023	29.034	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.012	-0.004	30.781	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.872	0.927	26.408	0.053	0.053	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.018	0.014	24.216	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.935	0.967	25.412	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.746	0.796	23.606	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.004	0.009	22.131	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.008	0.017	19.559	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.034	-0.018	20.366	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.011	-0.010	15.718	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.772	-0.888	19.183	0.281	0.281	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.075	-0.025	20.938	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.053	0.043	23.446	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.058	0.019	26.659	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.047	0.008	26.946	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.037	-0.008	28.640	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.925	0.968	31.598	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.027	0.009	26.780	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.017	-0.011	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.840	0.915	32.668	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.093	-0.057	34.120	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.030	-0.022	33.893	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.744	-0.869	34.611	0.076	0.076	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.043	0.014	34.692	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.883	-0.919	32.021	0.110	0.110	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.038	0.010	27.855	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.017	-0.002	29.686	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.055	-0.027	30.284	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.075	-0.049	27.168	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.028	-0.016	23.869	0.017	0.017	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.058	0.045	23.688	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.004	-0.011	21.304	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	150	TRP	0	0.008	0.005	23.486	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.012	0.011	26.865	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.003	0.002	23.927	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.010	-0.009	21.445	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.014	0.001	25.599	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.074	-0.030	28.556	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.036	0.009	29.940	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.930	-0.978	32.134	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.003	0.010	27.888	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.039	0.039	28.538	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.028	-0.013	24.567	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.671	-0.817	23.614	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.048	-0.017	24.073	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.040	-0.037	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.048	-0.015	19.575	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.024	0.003	21.015	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.027	-0.005	22.078	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.050	-0.035	19.381	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.074	0.050	16.283	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.784	-0.887	13.779	-0.102	-0.102	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.035	-0.014	15.562	0.059	0.059	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.013	-0.004	18.525	0.040	0.040	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.034	0.020	11.185	0.034	0.034	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.882	0.924	12.214	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.865	0.942	15.530	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.050	-0.014	16.572	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.025	-0.016	10.808	0.016	0.016	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.891	-0.942	15.479	0.218	0.218	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.881	0.967	18.136	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	179	TRP	0	-0.060	-0.047	16.827	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.030	0.027	16.374	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.836	0.915	17.360	-0.312	-0.312	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.855	-0.935	15.474	0.603	0.603	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.011	0.004	13.056	0.090	0.090	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.028	0.017	12.557	0.059	0.059	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.047	-0.008	11.244	0.147	0.147	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.045	-0.016	8.188	0.332	0.332	0.000	0.000	0.000	0.000
187	A	187	HIS	0	0.065	0.028	4.238	-0.766	0.029	0.045	-0.190	-0.649	0.000
188	A	188	PRO	0	0.048	0.016	6.030	-0.050	0.047	-0.001	-0.006	-0.089	0.000
189	A	189	GLN	0	0.020	-0.003	2.325	-6.296	-4.094	1.393	-1.410	-2.186	-0.010
190	A	190	ALA	0	0.006	0.002	2.621	-3.886	-2.059	1.261	-0.986	-2.102	-0.005
191	A	191	LEU	0	-0.007	-0.004	3.431	-0.642	-0.856	0.041	0.331	-0.158	0.000
192	A	192	ALA	0	0.002	0.009	5.625	-0.158	-0.158	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.814	-0.892	2.882	-2.814	-2.349	0.120	-0.106	-0.478	0.000
194	A	194	TYR	0	-0.048	-0.064	5.422	0.304	0.304	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.015	0.002	8.024	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.746	0.854	7.344	1.528	1.528	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.056	-0.016	8.567	0.066	0.066	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.001	-0.008	11.382	0.065	0.065	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.003	-0.021	13.281	0.064	0.064	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.023	0.011	13.015	0.061	0.061	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.078	0.028	16.962	0.021	0.021	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.002	0.001	19.640	0.020	0.020	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.021	0.003	14.375	0.018	0.018	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.010	0.024	17.733	0.039	0.039	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.010	-0.019	19.418	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.031	19.604	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.052	-0.037	16.417	0.031	0.031	0.000	0.000	0.000	0.000
208	A	208	CYS	0	-0.021	-0.016	19.849	0.029	0.029	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.783	-0.883	23.129	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.758	-0.830	20.337	0.020	0.020	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.026	-0.035	19.317	0.026	0.026	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.740	0.842	24.713	0.059	0.059	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.025	0.029	26.497	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.040	-0.026	25.750	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.025	-0.015	27.871	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.016	-0.029	30.823	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ILE	0	0.045	0.033	30.262	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.746	-0.865	27.158	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.075	-0.031	30.765	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.913	-0.945	33.518	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.017	-0.029	31.084	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.878	-0.945	31.093	0.034	0.034	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.869	-0.908	34.154	0.023	0.023	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.054	-0.020	37.386	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.778	-0.863	34.738	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.017	0.019	35.317	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.882	0.925	38.021	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.038	-0.005	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.819	0.914	34.632	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.018	-0.012	28.273	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.012	-0.007	31.798	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.032	0.007	27.754	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.059	0.037	27.689	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.003	-0.020	25.935	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.011	0.008	21.335	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.009	-0.027	23.695	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.014	0.017	19.071	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	TRP	0	-0.003	-0.014	21.464	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.047	0.035	20.873	0.012	0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.986	-1.008	21.509	0.208	0.208	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.988	1.002	19.980	-0.411	-0.411	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.017	-0.014	23.219	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.023	-0.027	23.917	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.032	0.003	23.428	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.067	0.017	26.454	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.890	0.962	26.573	-0.191	-0.191	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.760	0.881	30.109	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.017	-0.016	28.929	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.844	-0.908	31.219	0.127	0.127	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.031	-0.003	26.149	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.048	0.019	28.113	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.025	0.003	30.977	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.069	-0.044	30.301	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	TRP	0	0.024	-0.022	26.019	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.973	0.995	31.258	-0.116	-0.116	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.899	-0.931	34.328	0.063	0.063	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.869	0.931	31.843	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.007	0.003	30.866	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	-0.009	33.001	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.925	-0.946	32.132	0.095	0.095	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.010	0.007	29.162	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.039	-0.018	28.349	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.043	0.001	26.068	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.048	-0.015	24.121	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.007	0.004	24.323	0.017	0.017	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.038	0.008	18.455	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.059	0.045	20.226	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.097	-0.051	17.458	0.040	0.040	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.016	-0.001	18.423	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.837	0.895	16.385	-0.287	-0.287	0.000	0.000	0.000	0.000
271	A	271	PHE	0	0.025	0.009	12.397	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.012	0.017	13.381	0.122	0.122	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.014	0.004	10.745	0.030	0.030	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.788	-0.878	7.485	1.988	1.988	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.752	-0.921	10.359	0.562	0.562	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.014	0.013	13.718	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.010	0.014	10.408	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.909	-0.951	12.517	0.530	0.530	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.856	-0.945	15.026	0.501	0.501	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.033	-0.038	14.580	-0.069	-0.069	0.000	0.000	0.000	0.000
281	A	281	TYR	0	0.013	-0.001	13.617	-0.044	-0.044	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.000	0.010	15.643	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.002	0.000	19.117	-0.044	-0.044	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.017	-0.019	15.377	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.004	0.005	18.025	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.039	0.001	19.699	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.032	0.000	21.888	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.053	-0.042	18.638	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.085	-0.039	21.779	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.054	-0.023	24.343	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	291	CYM	-1	-0.773	-0.782	27.512	0.105	0.105	0.000	0.000	0.000	0.000

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