FMO DATABASE

FMODB ID: 82Y7Y

Calculation Name: 3SQI-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3SQI

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6CPM4

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6964914.444777
FMO2-HF: Nuclear repulsion	6806322.779017
FMO2-HF: Total energy	-158591.66576
FMO2-MP2: Total energy	-159058.905541

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.
-4.229	1.001	6.446	-3.562	-8.113	0

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 : 0.064 / q_NPA : 0.028

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].
3	A	3	LYS	1	0.914	0.944	1.868	-2.603	-0.601	3.039	-1.598	-3.442
4	A	4	LEU	0	0.035	0.028	2.155	-1.862	-0.012	3.366	-1.804	-3.412
5	A	5	ASP	-1	-0.844	-0.920	3.661	-0.238	0.195	0.014	-0.042	-0.406
6	A	6	SER	0	-0.135	-0.063	5.848	0.588	0.588	0.000	0.000	0.000
7	A	7	LEU	0	0.084	0.020	5.877	0.262	0.262	0.000	0.000	0.000
8	A	8	LEU	0	0.002	0.001	6.501	0.181	0.181	0.000	0.000	0.000
9	A	9	LYS	1	0.877	0.943	10.423	0.678	0.678	0.000	0.000	0.000
10	A	10	GLU	-1	-0.991	-0.992	12.856	-0.570	-0.570	0.000	0.000	0.000
11	A	11	LEU	0	-0.023	0.015	12.490	0.038	0.038	0.000	0.000	0.000
12	A	12	PRO	0	0.014	0.007	15.463	0.034	0.034	0.000	0.000	0.000
13	A	13	THR	0	0.057	0.014	16.319	-0.006	-0.006	0.000	0.000	0.000
14	A	14	ARG	1	0.956	0.975	16.086	0.098	0.098	0.000	0.000	0.000
15	A	15	THR	0	0.049	0.006	16.373	0.031	0.031	0.000	0.000	0.000
16	A	16	ALA	0	0.047	0.055	12.285	-0.037	-0.037	0.000	0.000	0.000
17	A	17	HIS	0	-0.052	-0.030	11.868	-0.039	-0.039	0.000	0.000	0.000
18	A	18	LEU	0	0.044	0.032	13.430	0.025	0.025	0.000	0.000	0.000
19	A	19	TYR	0	0.064	0.047	10.675	0.080	0.080	0.000	0.000	0.000
20	A	20	ARG	1	0.977	0.997	8.670	0.247	0.247	0.000	0.000	0.000
21	A	21	SER	0	-0.095	-0.064	10.114	0.140	0.140	0.000	0.000	0.000
22	A	22	ILE	0	0.034	0.007	12.098	0.080	0.080	0.000	0.000	0.000
23	A	23	TRP	0	0.036	0.011	4.201	-0.671	-0.527	-0.001	-0.013	-0.129
24	A	24	HIS	0	0.003	0.004	9.711	0.057	0.057	0.000	0.000	0.000
25	A	25	LYS	1	0.896	0.952	10.674	-0.181	-0.181	0.000	0.000	0.000
26	A	26	TYR	0	0.013	-0.001	9.777	0.047	0.047	0.000	0.000	0.000
27	A	27	THR	0	0.054	0.010	6.848	0.039	0.039	0.000	0.000	0.000
28	A	28	GLU	-1	-0.947	-0.979	10.268	1.079	1.079	0.000	0.000	0.000
29	A	29	TRP	0	-0.063	-0.013	13.119	-0.060	-0.060	0.000	0.000	0.000
30	A	30	LEU	0	0.044	0.012	10.066	-0.007	-0.007	0.000	0.000	0.000
31	A	31	LYS	1	0.880	0.949	9.677	-1.427	-1.427	0.000	0.000	0.000
32	A	32	THR	0	-0.075	-0.050	14.477	-0.041	-0.041	0.000	0.000	0.000
33	A	33	MET	0	-0.059	-0.014	16.379	-0.067	-0.067	0.000	0.000	0.000
34	A	34	PRO	0	-0.033	0.004	16.630	0.055	0.055	0.000	0.000	0.000
35	A	35	ASP	-1	-0.855	-0.904	14.682	0.340	0.340	0.000	0.000	0.000
36	A	36	LEU	0	-0.042	-0.038	10.103	0.086	0.086	0.000	0.000	0.000
37	A	37	THR	0	0.035	0.006	12.156	0.036	0.036	0.000	0.000	0.000
38	A	38	GLY	0	0.041	0.006	10.831	0.089	0.089	0.000	0.000	0.000
39	A	39	ALA	0	-0.018	-0.034	9.606	-0.069	-0.069	0.000	0.000	0.000
40	A	40	ASP	-1	-0.929	-0.987	7.161	1.452	1.452	0.000	0.000	0.000
41	A	41	LEU	0	-0.019	-0.016	3.779	-0.362	0.344	0.029	-0.101	-0.634
42	A	42	LYN	0	0.060	0.029	6.148	-0.121	-0.121	0.000	0.000	0.000
43	A	43	LEU	0	-0.036	0.006	8.682	0.033	0.033	0.000	0.000	0.000
44	A	44	PHE	0	-0.039	0.021	7.923	0.047	0.047	0.000	0.000	0.000
45	A	45	LEU	0	-0.081	-0.031	8.459	0.014	0.014	0.000	0.000	0.000
46	A	46	SER	0	0.069	0.039	11.439	-0.020	-0.020	0.000	0.000	0.000
47	A	47	GLN	0	0.000	-0.019	15.134	0.042	0.042	0.000	0.000	0.000
48	A	48	LYS	1	0.922	0.959	17.928	-0.032	-0.032	0.000	0.000	0.000
49	A	49	TYR	-1	-0.785	-0.900	14.544	0.119	0.119	0.000	0.000	0.000
50	A	50	ILE	0	0.016	0.011	13.549	0.018	0.018	0.000	0.000	0.000
51	A	51	VAL	0	0.014	0.000	16.225	0.008	0.008	0.000	0.000	0.000
52	A	52	LYS	1	0.920	0.980	19.229	-0.099	-0.099	0.000	0.000	0.000
53	A	53	TYR	0	-0.026	-0.011	16.414	0.025	0.025	0.000	0.000	0.000
54	A	54	ILE	0	0.008	-0.011	18.003	0.005	0.005	0.000	0.000	0.000
55	A	55	ALA	0	0.017	0.008	20.353	0.003	0.003	0.000	0.000	0.000
56	A	56	SER	0	-0.103	-0.041	21.087	0.011	0.011	0.000	0.000	0.000
57	A	57	HIS	1	0.824	0.922	19.519	-0.112	-0.112	0.000	0.000	0.000
58	A	58	ASP	-1	-0.836	-0.911	23.147	0.017	0.017	0.000	0.000	0.000
59	A	59	ASP	-1	-0.907	-0.964	21.767	0.071	0.071	0.000	0.000	0.000
60	A	60	ILE	0	-0.056	-0.034	18.921	-0.013	-0.013	0.000	0.000	0.000
61	A	61	ALA	0	-0.005	-0.001	22.031	-0.018	-0.018	0.000	0.000	0.000
62	A	62	LYS	1	0.922	0.947	24.660	-0.024	-0.024	0.000	0.000	0.000
63	A	63	ASP	-1	-0.966	-0.972	24.147	-0.067	-0.067	0.000	0.000	0.000
64	A	64	PRO	0	0.052	0.023	21.410	-0.007	-0.007	0.000	0.000	0.000
65	A	65	LEU	0	0.031	0.017	20.256	-0.019	-0.019	0.000	0.000	0.000
66	A	66	PRO	0	0.036	0.032	18.938	-0.029	-0.029	0.000	0.000	0.000
67	A	67	THR	0	-0.005	-0.006	15.600	-0.032	-0.032	0.000	0.000	0.000
68	A	68	CYS	0	-0.060	-0.029	15.585	-0.036	-0.036	0.000	0.000	0.000
69	A	69	ASP	-1	-0.862	-0.933	16.482	-0.253	-0.253	0.000	0.000	0.000
70	A	70	ALA	0	-0.036	-0.025	13.164	-0.070	-0.070	0.000	0.000	0.000
71	A	71	MET	0	-0.030	-0.008	11.026	-0.138	-0.138	0.000	0.000	0.000
72	A	72	ILE	0	-0.007	-0.005	12.427	-0.090	-0.090	0.000	0.000	0.000
73	A	73	TRP	0	-0.026	-0.013	8.161	-0.074	-0.074	0.000	0.000	0.000
74	A	74	PHE	0	0.022	-0.016	6.770	-0.047	-0.047	0.000	0.000	0.000
75	A	75	SER	0	0.056	0.013	8.817	-0.169	-0.169	0.000	0.000	0.000
76	A	76	ARG	1	0.906	0.973	10.590	0.385	0.385	0.000	0.000	0.000
77	A	77	ALA	0	-0.102	-0.024	9.219	0.030	0.030	0.000	0.000	0.000
78	A	78	LEU	0	-0.061	-0.035	4.589	-0.539	-0.444	-0.001	-0.004	-0.090
79	A	79	ASP	-1	-0.980	-0.985	8.005	-0.554	-0.554	0.000	0.000	0.000
80	A	80	ILE	0	0.011	-0.002	9.817	0.020	0.020	0.000	0.000	0.000
81	A	81	GLU	-1	-0.886	-0.928	13.090	-0.387	-0.387	0.000	0.000	0.000
82	A	82	ASN	0	-0.006	-0.007	16.757	-0.005	-0.005	0.000	0.000	0.000
83	A	83	ASN	0	0.024	-0.031	18.817	-0.001	-0.001	0.000	0.000	0.000
84	A	84	ASP	-1	-0.840	-0.919	16.113	-0.293	-0.293	0.000	0.000	0.000
85	A	85	VAL	0	0.055	0.034	15.631	0.027	0.027	0.000	0.000	0.000
86	A	86	LEU	0	-0.084	-0.035	17.370	0.029	0.029	0.000	0.000	0.000
87	A	87	VAL	0	0.012	0.011	20.249	0.030	0.030	0.000	0.000	0.000
88	A	88	LEU	0	-0.019	0.002	15.240	0.032	0.032	0.000	0.000	0.000
89	A	89	GLN	0	-0.024	-0.012	19.415	0.034	0.034	0.000	0.000	0.000
90	A	90	GLN	0	-0.039	-0.025	20.651	0.029	0.029	0.000	0.000	0.000
91	A	91	ARG	1	0.886	0.961	21.470	0.102	0.102	0.000	0.000	0.000
92	A	92	LEU	0	-0.013	-0.010	17.120	0.019	0.019	0.000	0.000	0.000
93	A	93	TYR	0	0.034	0.006	21.797	0.017	0.017	0.000	0.000	0.000
94	A	94	GLY	0	0.014	0.010	24.711	0.012	0.012	0.000	0.000	0.000
95	A	95	LEU	0	-0.002	-0.001	22.072	0.012	0.012	0.000	0.000	0.000
96	A	96	VAL	0	0.018	0.004	23.849	0.012	0.012	0.000	0.000	0.000
97	A	97	LYS	1	0.926	0.984	26.312	0.081	0.081	0.000	0.000	0.000
98	A	98	LEU	0	-0.076	-0.041	28.503	0.008	0.008	0.000	0.000	0.000
99	A	99	LEU	0	-0.040	-0.035	24.870	0.008	0.008	0.000	0.000	0.000
100	A	100	GLU	-1	-0.931	-0.956	29.427	-0.055	-0.055	0.000	0.000	0.000
101	A	101	PHE	0	-0.045	-0.010	31.309	0.003	0.003	0.000	0.000	0.000
102	A	102	ASP	-1	-0.759	-0.858	34.398	-0.008	-0.008	0.000	0.000	0.000
103	A	103	TYR	0	-0.008	-0.038	36.107	-0.002	-0.002	0.000	0.000	0.000
104	A	104	SER	0	-0.068	-0.051	40.027	0.001	0.001	0.000	0.000	0.000
105	A	105	ASN	0	-0.027	-0.002	42.208	0.001	0.001	0.000	0.000	0.000
106	A	106	VAL	0	0.020	-0.004	41.396	0.001	0.001	0.000	0.000	0.000
107	A	107	ILE	0	0.057	0.030	44.222	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.027	0.008	45.592	0.001	0.001	0.000	0.000	0.000
109	A	109	ILE	0	-0.025	-0.007	46.937	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.004	0.002	45.401	0.000	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.019	0.007	48.263	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.945	0.985	51.033	0.013	0.013	0.000	0.000	0.000
113	A	113	ILE	0	-0.010	0.010	51.831	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.035	-0.051	50.828	0.001	0.001	0.000	0.000	0.000
115	A	115	ILE	0	0.000	0.049	53.185	0.000	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.018	-0.038	56.164	0.001	0.001	0.000	0.000	0.000
117	A	117	LEU	0	-0.058	-0.029	54.517	0.000	0.000	0.000	0.000	0.000
118	A	118	TRP	0	-0.061	-0.035	53.036	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.021	0.010	58.320	0.001	0.001	0.000	0.000	0.000
120	A	120	PRO	0	-0.025	-0.003	61.687	-0.001	-0.001	0.000	0.000	0.000
121	A	121	SER	0	-0.036	-0.022	64.311	0.000	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.039	-0.022	62.614	0.000	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.860	-0.927	65.945	-0.008	-0.008	0.000	0.000	0.000
124	A	124	SER	0	-0.065	-0.035	65.989	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.089	-0.023	62.648	-0.001	-0.001	0.000	0.000	0.000
126	A	126	GLN	0	0.084	0.036	66.429	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.091	-0.059	64.030	0.000	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.969	0.985	64.898	0.018	0.018	0.000	0.000	0.000
129	A	129	HIS	0	-0.039	-0.025	61.819	0.001	0.001	0.000	0.000	0.000
130	A	130	PHE	0	0.012	-0.008	57.895	0.000	0.000	0.000	0.000	0.000
131	A	131	LYS	1	1.025	1.031	62.955	0.009	0.009	0.000	0.000	0.000
132	A	132	THR	0	-0.037	-0.005	62.977	0.001	0.001	0.000	0.000	0.000
133	A	133	CYS	0	0.088	0.051	61.485	0.000	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.025	0.002	59.195	-0.001	-0.001	0.000	0.000	0.000
135	A	135	ASP	-1	-0.965	-0.994	58.418	-0.014	-0.014	0.000	0.000	0.000
136	A	136	LYS	1	0.909	0.968	57.683	0.008	0.008	0.000	0.000	0.000
137	A	137	LEU	0	0.039	0.018	55.242	-0.001	-0.001	0.000	0.000	0.000
138	A	138	LYS	1	0.887	0.978	54.020	0.014	0.014	0.000	0.000	0.000
139	A	139	LEU	0	-0.023	-0.018	52.795	-0.001	-0.001	0.000	0.000	0.000
140	A	140	LEU	0	0.008	0.016	51.653	-0.001	-0.001	0.000	0.000	0.000
141	A	141	LEU	0	0.024	0.022	48.495	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.800	-0.912	48.140	-0.027	-0.027	0.000	0.000	0.000
143	A	143	PHE	0	-0.019	-0.021	47.008	-0.002	-0.002	0.000	0.000	0.000
144	A	144	GLN	0	-0.003	-0.008	46.249	-0.001	-0.001	0.000	0.000	0.000
145	A	145	TRP	0	0.001	0.019	41.769	0.000	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.804	0.939	40.713	0.038	0.038	0.000	0.000	0.000
147	A	147	PHE	0	-0.021	-0.025	41.433	-0.002	-0.002	0.000	0.000	0.000
148	A	148	ASN	0	-0.026	-0.012	40.608	-0.001	-0.001	0.000	0.000	0.000
149	A	149	THR	0	0.029	0.018	37.747	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.013	-0.003	35.872	-0.003	-0.003	0.000	0.000	0.000
151	A	151	VAL	0	0.042	0.026	37.604	-0.004	-0.004	0.000	0.000	0.000
152	A	152	SER	0	0.006	-0.008	39.455	0.003	0.003	0.000	0.000	0.000
153	A	153	PHE	0	0.013	-0.026	41.285	0.003	0.003	0.000	0.000	0.000
154	A	154	GLU	-1	-0.934	-0.960	43.078	-0.042	-0.042	0.000	0.000	0.000
155	A	155	ASP	-1	-0.780	-0.910	38.808	-0.050	-0.050	0.000	0.000	0.000
156	A	156	ARG	1	0.765	0.878	42.013	0.035	0.035	0.000	0.000	0.000
157	A	157	THR	0	-0.154	-0.079	44.242	0.003	0.003	0.000	0.000	0.000
158	A	158	THR	0	-0.007	0.001	41.168	0.001	0.001	0.000	0.000	0.000
159	A	159	VAL	0	-0.020	0.014	42.088	0.001	0.001	0.000	0.000	0.000
160	A	160	SER	0	0.048	0.014	43.786	0.003	0.003	0.000	0.000	0.000
161	A	161	LEU	0	-0.012	-0.016	44.849	0.001	0.001	0.000	0.000	0.000
162	A	162	LYS	1	0.816	0.914	45.990	0.017	0.017	0.000	0.000	0.000
163	A	163	ASP	-1	-0.888	-0.940	41.195	-0.024	-0.024	0.000	0.000	0.000
164	A	164	LEU	0	-0.137	-0.062	41.206	0.000	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.041	0.020	37.141	0.003	0.003	0.000	0.000	0.000
166	A	166	CYS	0	-0.093	-0.039	40.582	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.013	0.018	36.693	0.001	0.001	0.000	0.000	0.000
168	A	168	LEU	0	-0.007	-0.032	39.930	-0.001	-0.001	0.000	0.000	0.000
169	A	169	ASP	-1	-0.740	-0.851	36.066	0.040	0.040	0.000	0.000	0.000
170	A	170	ASP	-1	-0.937	-0.978	39.467	0.025	0.025	0.000	0.000	0.000
171	A	171	GLU	-1	-1.024	-0.987	35.367	0.061	0.061	0.000	0.000	0.000
172	A	172	ASN	0	-0.056	-0.061	34.044	0.009	0.009	0.000	0.000	0.000
173	A	173	GLY	0	-0.051	-0.014	36.727	-0.001	-0.001	0.000	0.000	0.000
174	A	174	LYS	1	0.793	0.881	32.707	-0.033	-0.033	0.000	0.000	0.000
175	A	175	CYS	0	-0.037	-0.031	38.966	-0.001	-0.001	0.000	0.000	0.000
176	A	176	GLY	0	0.015	-0.002	40.344	-0.001	-0.001	0.000	0.000	0.000
177	A	177	LEU	0	-0.056	-0.023	41.160	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.028	0.021	36.486	-0.002	-0.002	0.000	0.000	0.000
179	A	179	HIS	0	-0.024	-0.028	37.243	0.001	0.001	0.000	0.000	0.000
180	A	180	SER	0	0.030	0.011	33.528	-0.003	-0.003	0.000	0.000	0.000
181	A	181	SER	0	-0.006	0.001	33.874	-0.005	-0.005	0.000	0.000	0.000
182	A	182	LYS	1	0.957	0.960	35.393	0.046	0.046	0.000	0.000	0.000
183	A	183	PRO	0	-0.003	0.017	35.041	-0.003	-0.003	0.000	0.000	0.000
184	A	184	ASN	0	0.055	0.053	31.268	0.007	0.007	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	-0.024	34.302	-0.001	-0.001	0.000	0.000	0.000
186	A	186	VAL	0	0.043	0.018	34.402	0.002	0.002	0.000	0.000	0.000
187	A	187	LEU	0	-0.051	-0.017	37.027	0.000	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.064	0.020	38.101	0.002	0.002	0.000	0.000	0.000
189	A	189	PRO	0	-0.050	-0.011	41.264	-0.002	-0.002	0.000	0.000	0.000
190	A	190	ASN	0	0.067	-0.017	43.991	0.004	0.004	0.000	0.000	0.000
191	A	191	PHE	0	0.039	-0.003	44.895	-0.001	-0.001	0.000	0.000	0.000
192	A	192	GLN	0	0.010	0.014	45.382	0.000	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.037	-0.040	48.051	0.000	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.074	0.029	49.299	-0.002	-0.002	0.000	0.000	0.000
195	A	195	PHE	0	0.043	0.031	51.078	-0.002	-0.002	0.000	0.000	0.000
196	A	196	THR	0	-0.006	0.029	47.846	-0.001	-0.001	0.000	0.000	0.000
197	A	197	CYS	0	-0.104	0.037	46.840	-0.001	-0.001	0.000	0.000	0.000
198	A	198	PRO	0	0.091	0.039	44.219	0.000	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.070	0.014	43.442	-0.001	-0.001	0.000	0.000	0.000
200	A	200	PHE	0	0.036	0.006	47.776	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.029	-0.029	50.337	0.000	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.056	-0.022	47.090	-0.001	-0.001	0.000	0.000	0.000
203	A	203	ALA	0	0.023	0.032	51.236	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.044	0.011	53.137	0.000	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.028	-0.024	53.164	-0.001	-0.001	0.000	0.000	0.000
206	A	206	TYR	0	0.013	-0.019	50.257	-0.001	-0.001	0.000	0.000	0.000
207	A	207	TYR	0	-0.017	0.004	55.511	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.049	-0.046	58.512	0.000	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.803	0.928	52.380	0.013	0.013	0.000	0.000	0.000
210	A	210	PHE	0	0.008	0.014	54.192	0.000	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.875	0.956	59.656	0.002	0.002	0.000	0.000	0.000
212	A	212	GLY	0	0.018	0.008	62.042	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.078	-0.031	63.972	0.001	0.001	0.000	0.000	0.000
214	A	214	LYS	1	0.976	0.970	66.832	0.001	0.001	0.000	0.000	0.000
215	A	215	LYN	0	-0.018	-0.026	70.026	0.000	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.050	0.001	69.255	0.000	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.023	-0.027	65.876	-0.001	-0.001	0.000	0.000	0.000
218	A	218	LYS	1	0.932	0.968	66.708	0.009	0.009	0.000	0.000	0.000
219	A	219	GLY	0	0.081	0.060	63.076	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.925	-0.995	59.618	-0.011	-0.011	0.000	0.000	0.000
221	A	221	GLY	0	-0.030	0.002	62.015	0.000	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.034	-0.015	57.157	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	0.030	0.007	58.101	-0.001	-0.001	0.000	0.000	0.000
224	A	224	ILE	0	0.026	-0.015	56.699	0.000	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.041	-0.008	52.727	-0.001	-0.001	0.000	0.000	0.000
226	A	226	SER	0	0.010	0.019	53.260	0.000	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.046	-0.013	54.648	-0.001	-0.001	0.000	0.000	0.000
228	A	228	LEU	0	-0.006	0.019	54.390	-0.001	-0.001	0.000	0.000	0.000
229	A	229	GLU	-1	-0.834	-0.938	50.604	-0.017	-0.017	0.000	0.000	0.000
230	A	230	HIS	0	-0.021	-0.002	47.337	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.013	0.002	49.613	0.001	0.001	0.000	0.000	0.000
232	A	232	PRO	0	-0.001	0.029	49.386	0.000	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.110	0.049	46.006	0.002	0.002	0.000	0.000	0.000
234	A	234	ILE	0	0.002	0.000	49.441	0.002	0.002	0.000	0.000	0.000
235	A	235	ARG	1	0.887	0.962	52.473	0.013	0.013	0.000	0.000	0.000
236	A	236	GLY	0	0.012	0.002	55.394	0.000	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.930	0.941	57.398	0.018	0.018	0.000	0.000	0.000
238	A	238	SER	0	0.003	0.003	58.248	0.001	0.001	0.000	0.000	0.000
239	A	239	LEU	0	0.015	-0.001	57.488	-0.001	-0.001	0.000	0.000	0.000
240	A	240	ASP	-1	-0.866	-0.922	54.394	-0.021	-0.021	0.000	0.000	0.000
241	A	241	GLN	0	0.011	0.034	52.808	-0.002	-0.002	0.000	0.000	0.000
242	A	242	TYR	0	0.062	0.023	48.444	0.002	0.002	0.000	0.000	0.000
243	A	243	PRO	0	-0.076	-0.043	52.248	-0.001	-0.001	0.000	0.000	0.000
244	A	244	ARG	1	0.896	0.942	52.821	0.025	0.025	0.000	0.000	0.000
245	A	245	GLU	-1	-0.807	-0.906	50.063	-0.037	-0.037	0.000	0.000	0.000
246	A	246	LEU	0	0.015	-0.006	52.486	0.001	0.001	0.000	0.000	0.000
247	A	247	THR	0	-0.023	-0.009	55.418	0.001	0.001	0.000	0.000	0.000
248	A	248	LEU	0	0.072	0.051	50.801	0.001	0.001	0.000	0.000	0.000
249	A	249	GLY	0	-0.019	-0.010	53.428	0.000	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.041	-0.022	54.271	0.000	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.037	-0.008	55.978	0.001	0.001	0.000	0.000	0.000
252	A	252	TYR	0	0.051	0.023	49.098	0.001	0.001	0.000	0.000	0.000
253	A	253	PRO	0	-0.016	0.015	54.809	0.001	0.001	0.000	0.000	0.000
254	A	254	THR	0	-0.079	-0.063	56.477	0.001	0.001	0.000	0.000	0.000
255	A	255	ILE	0	0.067	0.034	54.885	0.001	0.001	0.000	0.000	0.000
256	A	256	PHE	0	0.030	0.010	49.862	0.001	0.001	0.000	0.000	0.000
257	A	257	LYS	1	0.909	0.954	55.969	0.021	0.021	0.000	0.000	0.000
258	A	258	TYR	0	-0.049	-0.047	59.361	0.000	0.000	0.000	0.000	0.000
259	A	259	CYS	0	0.002	0.013	56.317	0.001	0.001	0.000	0.000	0.000
260	A	260	GLN	0	-0.068	-0.036	57.676	0.001	0.001	0.000	0.000	0.000
261	A	261	LEU	0	-0.015	0.002	52.244	0.000	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.014	0.011	51.271	0.000	0.000	0.000	0.000	0.000
263	A	263	TYR	0	0.043	0.000	51.253	-0.001	-0.001	0.000	0.000	0.000
264	A	264	THR	0	0.000	-0.002	47.374	-0.001	-0.001	0.000	0.000	0.000
265	A	265	LYS	1	0.908	0.962	48.115	0.036	0.036	0.000	0.000	0.000
266	A	266	LYS	1	0.982	0.975	41.026	0.058	0.058	0.000	0.000	0.000
267	A	267	HIS	0	0.050	0.035	43.634	-0.003	-0.003	0.000	0.000	0.000
268	A	268	TRP	0	0.031	0.000	43.577	-0.001	-0.001	0.000	0.000	0.000
269	A	269	PHE	0	-0.045	-0.023	45.653	0.001	0.001	0.000	0.000	0.000
270	A	270	GLN	0	-0.006	0.008	41.729	-0.002	-0.002	0.000	0.000	0.000
271	A	271	VAL	0	0.038	0.017	35.772	0.003	0.003	0.000	0.000	0.000
272	A	272	ASN	0	-0.055	-0.022	38.726	-0.004	-0.004	0.000	0.000	0.000
273	A	273	GLN	0	0.090	0.031	33.889	0.006	0.006	0.000	0.000	0.000
274	A	274	GLU	-1	-0.954	-0.958	34.521	-0.064	-0.064	0.000	0.000	0.000
275	A	275	TRP	0	-0.089	-0.055	35.881	0.005	0.005	0.000	0.000	0.000
276	A	276	PRO	0	0.033	0.025	32.604	-0.005	-0.005	0.000	0.000	0.000
277	A	277	GLN	0	-0.030	-0.023	31.603	0.000	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.040	0.030	30.869	0.001	0.001	0.000	0.000	0.000
279	A	279	PRO	0	-0.061	-0.024	26.173	-0.007	-0.007	0.000	0.000	0.000
280	A	280	ASP	-1	-0.905	-0.954	27.388	-0.070	-0.070	0.000	0.000	0.000
281	A	281	PHE	0	-0.024	-0.026	24.383	-0.008	-0.008	0.000	0.000	0.000
282	A	282	SER	0	0.041	0.036	26.187	0.002	0.002	0.000	0.000	0.000
283	A	293	GLU	-1	-1.003	-1.009	32.873	0.021	0.021	0.000	0.000	0.000
284	A	294	SER	0	-0.013	-0.009	32.226	-0.005	-0.005	0.000	0.000	0.000
285	A	295	ASP	-1	-0.859	-0.921	27.736	0.051	0.051	0.000	0.000	0.000
286	A	296	SER	0	0.035	0.018	28.653	-0.006	-0.006	0.000	0.000	0.000
287	A	297	GLU	-1	-0.929	-0.962	24.908	0.090	0.090	0.000	0.000	0.000
288	A	298	ASN	0	-0.040	-0.043	25.887	-0.010	-0.010	0.000	0.000	0.000
289	A	299	THR	0	-0.057	-0.030	29.140	0.002	0.002	0.000	0.000	0.000
290	A	300	ILE	0	0.047	0.030	32.184	0.000	0.000	0.000	0.000	0.000
291	A	301	GLY	0	0.012	0.006	28.412	0.000	0.000	0.000	0.000	0.000
292	A	302	ILE	0	-0.101	-0.043	26.896	-0.002	-0.002	0.000	0.000	0.000
293	A	303	PRO	0	0.056	0.036	24.842	0.006	0.006	0.000	0.000	0.000
294	A	304	ASP	-1	-0.704	-0.867	27.504	0.017	0.017	0.000	0.000	0.000
295	A	305	PHE	0	0.001	-0.009	24.634	-0.005	-0.005	0.000	0.000	0.000
296	A	306	TYR	0	0.001	-0.013	25.826	-0.007	-0.007	0.000	0.000	0.000
297	A	307	ILE	0	0.010	0.016	30.849	-0.004	-0.004	0.000	0.000	0.000
298	A	308	GLU	-1	-0.893	-0.948	33.479	0.022	0.022	0.000	0.000	0.000
299	A	309	LYS	1	0.834	0.933	32.710	0.014	0.014	0.000	0.000	0.000
300	A	310	MET	0	-0.058	-0.033	32.545	-0.002	-0.002	0.000	0.000	0.000
301	A	311	ASN	0	-0.068	-0.054	36.288	-0.002	-0.002	0.000	0.000	0.000
302	A	312	ARG	1	0.834	0.936	37.941	0.013	0.013	0.000	0.000	0.000
303	A	313	THR	0	-0.038	-0.011	38.945	0.002	0.002	0.000	0.000	0.000
304	A	314	LYS	1	0.955	0.977	35.667	-0.024	-0.024	0.000	0.000	0.000
305	A	315	LEU	0	0.056	0.024	34.720	-0.003	-0.003	0.000	0.000	0.000
306	A	316	GLN	0	-0.055	-0.024	38.595	0.004	0.004	0.000	0.000	0.000
307	A	317	PRO	0	0.089	0.058	41.550	-0.002	-0.002	0.000	0.000	0.000
308	A	318	CYS	0	-0.021	-0.008	42.955	-0.003	-0.003	0.000	0.000	0.000
309	A	319	PRO	0	-0.010	0.016	45.825	0.002	0.002	0.000	0.000	0.000
310	A	320	GLN	0	0.070	0.018	48.271	-0.003	-0.003	0.000	0.000	0.000
311	A	321	VAL	0	-0.042	-0.005	51.686	0.000	0.000	0.000	0.000	0.000
312	A	322	HIS	0	-0.002	-0.016	55.036	-0.001	-0.001	0.000	0.000	0.000
313	A	323	VAL	0	-0.031	-0.006	58.072	-0.001	-0.001	0.000	0.000	0.000
314	A	324	HIS	0	0.022	0.008	56.002	-0.001	-0.001	0.000	0.000	0.000
315	A	325	LEU	0	-0.056	-0.018	58.358	-0.001	-0.001	0.000	0.000	0.000
316	A	326	PHE	0	-0.032	-0.030	54.924	-0.001	-0.001	0.000	0.000	0.000
317	A	327	PRO	0	-0.002	-0.002	56.802	0.001	0.001	0.000	0.000	0.000
318	A	328	THR	0	0.022	0.010	56.286	0.000	0.000	0.000	0.000	0.000
319	A	329	ASP	-1	-0.958	-0.971	56.754	0.002	0.002	0.000	0.000	0.000
320	A	330	LEU	0	-0.021	-0.015	53.814	-0.002	-0.002	0.000	0.000	0.000
321	A	331	PRO	0	-0.021	-0.008	51.690	0.001	0.001	0.000	0.000	0.000
322	A	332	PRO	0	0.035	0.002	48.569	0.000	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.883	-0.928	46.491	-0.003	-0.003	0.000	0.000	0.000
324	A	334	ILE	0	-0.023	-0.030	46.733	0.000	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.052	-0.001	49.153	0.000	0.000	0.000	0.000	0.000
326	A	336	ALA	0	0.131	0.060	45.659	0.000	0.000	0.000	0.000	0.000
327	A	337	VAL	0	0.009	0.007	45.477	0.001	0.001	0.000	0.000	0.000
328	A	338	PHE	0	-0.025	-0.033	47.483	0.000	0.000	0.000	0.000	0.000
329	A	339	ASP	-1	-0.833	-0.915	49.415	0.007	0.007	0.000	0.000	0.000
330	A	340	LEU	0	0.026	0.019	44.583	0.001	0.001	0.000	0.000	0.000
331	A	341	LEU	0	-0.054	-0.041	48.328	0.000	0.000	0.000	0.000	0.000
332	A	342	ASN	0	-0.003	-0.012	50.648	-0.001	-0.001	0.000	0.000	0.000
333	A	343	SER	0	0.096	0.043	49.835	0.000	0.000	0.000	0.000	0.000
334	A	344	VAL	0	-0.013	0.053	47.933	0.000	0.000	0.000	0.000	0.000
335	A	345	LEU	0	-0.057	-0.031	50.951	0.000	0.000	0.000	0.000	0.000
336	A	346	VAL	0	-0.025	-0.021	54.371	0.000	0.000	0.000	0.000	0.000
337	A	347	THR	0	-0.048	-0.075	51.497	0.001	0.001	0.000	0.000	0.000
338	A	348	SER	0	-0.010	-0.016	52.333	0.001	0.001	0.000	0.000	0.000
339	A	349	LEU	0	-0.050	-0.015	54.978	-0.001	-0.001	0.000	0.000	0.000
340	A	350	PRO	0	0.052	0.015	57.997	-0.001	-0.001	0.000	0.000	0.000
341	A	351	LEU	0	0.007	0.018	55.423	0.000	0.000	0.000	0.000	0.000
342	A	352	LEU	0	-0.006	-0.004	58.139	-0.001	-0.001	0.000	0.000	0.000
343	A	353	TYR	0	-0.022	-0.023	59.740	-0.001	-0.001	0.000	0.000	0.000
344	A	354	ARG	1	0.960	0.984	62.078	-0.006	-0.006	0.000	0.000	0.000
345	A	355	VAL	0	-0.015	0.003	59.547	0.000	0.000	0.000	0.000	0.000
346	A	356	PHE	0	-0.042	-0.018	59.100	-0.001	-0.001	0.000	0.000	0.000
347	A	357	PRO	0	0.069	0.039	63.952	0.000	0.000	0.000	0.000	0.000
348	A	358	THR	0	-0.064	-0.041	66.541	0.000	0.000	0.000	0.000	0.000
349	A	359	HIS	0	0.040	0.025	59.845	0.000	0.000	0.000	0.000	0.000
350	A	360	ASP	-1	-0.806	-0.923	63.909	-0.006	-0.006	0.000	0.000	0.000
351	A	361	ILE	0	-0.004	-0.007	59.653	0.000	0.000	0.000	0.000	0.000
352	A	362	PHE	0	-0.002	0.012	62.045	0.001	0.001	0.000	0.000	0.000
353	A	363	LEU	0	-0.065	-0.043	66.220	0.001	0.001	0.000	0.000	0.000
354	A	364	ASP	-1	-0.791	-0.880	66.142	-0.002	-0.002	0.000	0.000	0.000
355	A	365	PRO	0	-0.015	-0.029	68.231	0.001	0.001	0.000	0.000	0.000
356	A	366	SER	0	0.022	0.013	66.164	0.001	0.001	0.000	0.000	0.000
357	A	367	LEU	0	0.000	-0.009	62.850	0.001	0.001	0.000	0.000	0.000
358	A	368	LYS	1	0.893	0.967	66.787	0.001	0.001	0.000	0.000	0.000
359	A	369	THR	0	-0.039	-0.002	68.241	0.001	0.001	0.000	0.000	0.000
360	A	370	PRO	0	0.043	0.014	70.174	0.000	0.000	0.000	0.000	0.000
361	A	371	GLN	0	0.041	0.015	67.059	0.001	0.001	0.000	0.000	0.000
362	A	372	ASN	0	0.019	0.002	64.767	0.001	0.001	0.000	0.000	0.000
363	A	373	ILE	0	0.044	0.023	65.840	0.000	0.000	0.000	0.000	0.000
364	A	374	ALA	0	0.013	-0.007	67.477	0.000	0.000	0.000	0.000	0.000
365	A	375	PHE	0	-0.055	-0.018	59.638	0.000	0.000	0.000	0.000	0.000
366	A	376	LEU	0	-0.056	-0.015	62.454	0.000	0.000	0.000	0.000	0.000
367	A	377	THR	0	-0.056	-0.031	64.220	0.000	0.000	0.000	0.000	0.000
368	A	378	GLY	0	-0.003	0.016	64.238	0.000	0.000	0.000	0.000	0.000
369	A	379	THR	0	-0.043	-0.034	59.469	-0.001	-0.001	0.000	0.000	0.000
370	A	380	LEU	0	-0.016	-0.002	59.178	-0.001	-0.001	0.000	0.000	0.000
371	A	381	PRO	0	-0.045	0.000	54.489	0.001	0.001	0.000	0.000	0.000
372	A	382	LEU	0	0.032	-0.001	51.999	0.001	0.001	0.000	0.000	0.000
373	A	383	ASP	-1	-0.856	-0.922	55.653	0.009	0.009	0.000	0.000	0.000
374	A	384	ILE	0	0.025	0.022	57.366	-0.001	-0.001	0.000	0.000	0.000
375	A	385	GLU	-1	-0.924	-0.953	58.875	0.005	0.005	0.000	0.000	0.000
376	A	386	SER	0	-0.092	-0.085	53.780	-0.001	-0.001	0.000	0.000	0.000
377	A	387	GLN	0	-0.047	-0.041	52.217	-0.002	-0.002	0.000	0.000	0.000
378	A	388	GLU	-1	-0.818	-0.905	56.100	0.002	0.002	0.000	0.000	0.000
379	A	389	HIS	0	0.016	0.000	54.253	-0.002	-0.002	0.000	0.000	0.000
380	A	390	LEU	0	-0.027	-0.008	53.072	-0.001	-0.001	0.000	0.000	0.000
381	A	391	LEU	0	0.048	-0.016	55.253	-0.002	-0.002	0.000	0.000	0.000
382	A	392	ALA	0	-0.041	-0.011	58.312	-0.001	-0.001	0.000	0.000	0.000
383	A	393	GLN	0	-0.036	-0.024	52.808	-0.002	-0.002	0.000	0.000	0.000
384	A	394	LEU	0	-0.060	-0.026	57.888	-0.001	-0.001	0.000	0.000	0.000
385	A	395	ILE	0	-0.042	-0.024	60.401	0.000	0.000	0.000	0.000	0.000
386	A	396	ASP	-1	-0.754	-0.831	63.297	-0.009	-0.009	0.000	0.000	0.000
387	A	397	LYS	1	0.919	0.976	65.088	0.004	0.004	0.000	0.000	0.000
388	A	398	THR	0	0.051	0.015	65.504	0.000	0.000	0.000	0.000	0.000
389	A	399	GLY	0	-0.001	-0.012	67.980	0.000	0.000	0.000	0.000	0.000
390	A	400	THR	0	-0.035	-0.012	66.544	0.000	0.000	0.000	0.000	0.000
391	A	401	VAL	0	-0.015	-0.009	66.937	0.000	0.000	0.000	0.000	0.000
392	A	402	SER	0	0.019	0.016	62.720	0.000	0.000	0.000	0.000	0.000

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