FMO DATABASE

FMODB ID: 82YNY

Calculation Name: 3QI7-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: 3QI7

Chain ID: A

ChEMBL ID:
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UniProt ID: Q183D5

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5962583.495424
FMO2-HF: Nuclear repulsion	5818016.195268
FMO2-HF: Total energy	-144567.300156
FMO2-MP2: Total energy	-144986.46233

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:33:ILE)

Summations of interaction energy for fragment #1(A:33:ILE)

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.
-6.238	-2.475	0.852	-1.669	-2.947	-0.008

Interaction energy analysis for fragmet #1(A:33:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.050

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	35	ASP	-1	-0.938	-0.962	3.075	-7.752	-4.871	0.289	-1.450	-1.720	-0.008
4	A	36	ASP	-1	-0.859	-0.943	4.711	-1.512	-1.331	-0.001	-0.006	-0.174	0.000
5	A	37	PHE	0	-0.013	-0.008	6.926	0.218	0.218	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.824	0.900	10.125	0.686	0.686	0.000	0.000	0.000	0.000
7	A	39	VAL	0	0.064	0.034	13.772	0.007	0.007	0.000	0.000	0.000	0.000
8	A	40	ALA	0	-0.033	-0.020	15.997	0.020	0.020	0.000	0.000	0.000	0.000
9	A	41	VAL	0	0.046	0.024	19.475	0.023	0.023	0.000	0.000	0.000	0.000
10	A	42	VAL	0	-0.028	-0.023	22.339	0.000	0.000	0.000	0.000	0.000	0.000
11	A	43	THR	0	0.035	0.021	25.900	0.008	0.008	0.000	0.000	0.000	0.000
12	A	44	GLN	0	0.048	0.024	28.866	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	45	PRO	0	0.018	0.018	31.640	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.003	0.013	32.530	0.007	0.007	0.000	0.000	0.000	0.000
15	A	47	SER	0	-0.087	-0.049	34.058	0.004	0.004	0.000	0.000	0.000	0.000
16	A	48	GLU	-1	-0.782	-0.871	36.280	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	49	ASN	0	-0.027	-0.017	33.308	0.002	0.002	0.000	0.000	0.000	0.000
18	A	50	LYS	1	0.952	0.972	32.984	0.058	0.058	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.001	0.004	31.673	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	52	GLN	0	0.132	0.060	29.391	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.065	-0.029	28.031	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	54	ASN	0	0.011	-0.030	27.636	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	55	MET	0	0.006	0.038	25.755	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.034	0.013	22.683	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.891	-0.924	22.709	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	58	GLU	-1	-0.947	-0.974	23.362	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	59	MET	0	0.054	0.039	19.430	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	60	ALA	0	-0.011	-0.004	18.853	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	61	LYS	1	0.758	0.890	18.555	0.167	0.167	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.835	-0.910	17.995	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	63	TYR	0	0.043	-0.006	14.545	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	64	GLU	-1	-0.920	-0.960	14.437	-0.275	-0.275	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.899	-0.943	15.725	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	66	GLU	-1	-0.888	-0.942	12.760	-0.178	-0.178	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.045	-0.042	10.780	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	68	LYS	1	0.767	0.864	12.037	0.153	0.153	0.000	0.000	0.000	0.000
37	A	69	ILE	0	-0.077	-0.025	13.035	0.026	0.026	0.000	0.000	0.000	0.000
38	A	70	ASP	-1	-0.885	-0.937	9.411	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	71	LYS	1	0.876	0.936	8.633	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	72	ASP	-1	-0.812	-0.900	10.553	0.201	0.201	0.000	0.000	0.000	0.000
41	A	73	LYS	1	0.838	0.909	13.278	-0.085	-0.085	0.000	0.000	0.000	0.000
42	A	74	ASP	-1	-0.896	-0.951	13.524	0.294	0.294	0.000	0.000	0.000	0.000
43	A	75	GLY	0	0.031	0.028	10.239	0.030	0.030	0.000	0.000	0.000	0.000
44	A	76	GLN	0	-0.122	-0.081	8.019	0.089	0.089	0.000	0.000	0.000	0.000
45	A	77	THR	0	-0.013	-0.013	4.138	-0.078	0.015	-0.001	-0.008	-0.084	0.000
46	A	78	LYS	1	0.916	0.980	4.987	0.277	0.386	-0.001	-0.003	-0.105	0.000
47	A	79	VAL	0	0.026	0.023	2.547	-0.574	-0.128	0.567	-0.193	-0.820	0.000
48	A	80	LYS	1	0.852	0.940	4.571	1.072	1.125	-0.001	-0.009	-0.044	0.000
49	A	81	GLN	0	0.047	0.028	7.720	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.028	0.005	10.712	0.111	0.111	0.000	0.000	0.000	0.000
51	A	83	ILE	0	0.074	0.047	14.207	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	84	LYS	1	0.896	0.960	17.511	0.305	0.305	0.000	0.000	0.000	0.000
53	A	85	HIS	1	0.828	0.877	19.694	0.174	0.174	0.000	0.000	0.000	0.000
54	A	86	VAL	0	-0.064	-0.027	23.129	0.001	0.001	0.000	0.000	0.000	0.000
55	A	87	VAL	0	0.005	0.010	25.630	0.012	0.012	0.000	0.000	0.000	0.000
56	A	88	LEU	0	0.030	0.021	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	89	PRO	0	-0.044	-0.024	31.876	0.001	0.001	0.000	0.000	0.000	0.000
58	A	90	GLU	-1	-0.835	-0.929	35.257	-0.076	-0.076	0.000	0.000	0.000	0.000
59	A	91	ASN	0	-0.058	-0.033	38.036	0.003	0.003	0.000	0.000	0.000	0.000
60	A	92	PHE	0	0.029	0.004	34.821	0.000	0.000	0.000	0.000	0.000	0.000
61	A	93	THR	0	0.045	0.028	37.406	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	94	SER	0	-0.043	-0.021	39.445	0.003	0.003	0.000	0.000	0.000	0.000
63	A	95	ASN	0	-0.107	-0.052	38.285	0.000	0.000	0.000	0.000	0.000	0.000
64	A	96	ILE	0	0.071	0.040	36.086	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.863	-0.935	35.388	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	98	SER	0	-0.075	-0.029	34.228	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	99	ALA	0	0.002	-0.004	32.476	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	100	ILE	0	0.034	0.021	30.774	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	101	ASN	0	0.006	-0.011	29.623	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	102	LYS	1	0.789	0.884	28.164	0.133	0.133	0.000	0.000	0.000	0.000
71	A	103	ILE	0	0.040	0.021	25.175	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	104	VAL	0	0.033	0.020	24.630	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.900	0.938	24.578	0.171	0.171	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.032	-0.003	20.665	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	107	ALA	0	0.037	0.025	19.615	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	108	ASP	-1	-0.919	-0.947	19.754	-0.265	-0.265	0.000	0.000	0.000	0.000
77	A	109	ASP	-1	-0.921	-0.954	15.885	-0.557	-0.557	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.977	0.972	10.675	0.963	0.963	0.000	0.000	0.000	0.000
79	A	111	GLU	-1	-0.884	-0.946	11.280	-0.999	-0.999	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.076	-0.019	12.375	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	113	GLN	0	0.031	0.016	10.549	0.108	0.108	0.000	0.000	0.000	0.000
82	A	114	ALA	0	0.042	0.032	13.970	0.073	0.073	0.000	0.000	0.000	0.000
83	A	115	ILE	0	-0.076	-0.040	16.639	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	116	VAL	0	0.046	0.038	19.676	0.026	0.026	0.000	0.000	0.000	0.000
85	A	117	VAL	0	-0.039	-0.030	22.273	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	118	SER	0	-0.027	-0.023	26.015	0.012	0.012	0.000	0.000	0.000	0.000
87	A	119	THR	0	-0.048	-0.051	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	120	ASP	-1	-0.857	-0.924	32.179	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	121	GLN	0	-0.096	-0.055	35.092	0.007	0.007	0.000	0.000	0.000	0.000
90	A	122	ALA	0	-0.020	0.002	34.739	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	123	GLY	0	-0.012	-0.028	35.441	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	124	LEU	0	-0.009	-0.016	30.334	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.023	0.032	29.885	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	126	PRO	0	0.029	0.009	30.397	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	127	ALA	0	-0.026	-0.014	28.648	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.030	0.008	24.398	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	129	GLN	0	0.023	0.019	26.065	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	130	LYS	1	0.783	0.887	27.304	0.103	0.103	0.000	0.000	0.000	0.000
99	A	131	VAL	0	-0.012	-0.020	21.810	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	132	LYS	1	0.862	0.924	20.017	0.083	0.083	0.000	0.000	0.000	0.000
101	A	133	GLU	-1	-0.868	-0.915	22.886	-0.099	-0.099	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.787	0.891	23.019	0.215	0.215	0.000	0.000	0.000	0.000
103	A	135	ARG	1	0.719	0.838	14.904	0.432	0.432	0.000	0.000	0.000	0.000
104	A	136	PRO	0	0.015	0.006	18.806	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.790	-0.891	13.567	-0.340	-0.340	0.000	0.000	0.000	0.000
106	A	138	ILE	0	-0.053	-0.002	15.869	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	139	ILE	0	0.065	0.055	14.453	0.041	0.041	0.000	0.000	0.000	0.000
108	A	140	THR	0	-0.076	-0.043	18.099	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	141	ILE	0	0.018	0.003	18.860	0.021	0.021	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.030	-0.055	23.052	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.003	0.011	25.169	0.010	0.010	0.000	0.000	0.000	0.000
112	A	144	PRO	0	0.024	0.035	27.184	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	145	MET	0	-0.009	-0.019	28.769	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.040	0.023	31.570	0.007	0.007	0.000	0.000	0.000	0.000
115	A	147	ASP	-1	-0.866	-0.955	33.246	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	148	ASP	-1	-0.857	-0.928	35.584	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	149	LYS	1	0.968	0.972	34.328	0.014	0.014	0.000	0.000	0.000	0.000
118	A	150	ASN	0	-0.014	-0.005	33.759	0.005	0.005	0.000	0.000	0.000	0.000
119	A	151	GLN	0	-0.036	-0.016	34.111	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.009	-0.012	30.021	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	153	SER	0	-0.059	-0.022	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	154	GLN	0	-0.024	-0.002	29.207	0.003	0.003	0.000	0.000	0.000	0.000
123	A	155	PHE	0	-0.062	-0.051	28.731	0.000	0.000	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.025	0.001	25.057	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	157	ASP	-1	-0.776	-0.871	20.866	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	158	VAL	0	0.040	0.018	21.025	0.019	0.019	0.000	0.000	0.000	0.000
127	A	159	ASN	0	-0.030	0.022	24.038	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	160	LEU	0	0.061	0.048	23.820	0.010	0.010	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.009	-0.009	28.214	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	162	VAL	0	0.033	0.028	31.721	0.006	0.006	0.000	0.000	0.000	0.000
131	A	163	SER	0	0.024	0.009	35.003	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.004	-0.009	37.980	0.001	0.001	0.000	0.000	0.000	0.000
133	A	165	GLU	-1	-0.895	-0.962	41.321	0.004	0.004	0.000	0.000	0.000	0.000
134	A	166	GLU	-1	-0.845	-0.924	38.022	0.015	0.015	0.000	0.000	0.000	0.000
135	A	167	ARG	1	0.761	0.856	39.660	0.011	0.011	0.000	0.000	0.000	0.000
136	A	168	GLY	0	-0.025	-0.027	41.154	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	LYS	1	0.936	0.966	42.915	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	170	VAL	0	0.072	0.035	39.759	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.031	-0.005	43.113	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	ALA	0	-0.030	-0.017	44.979	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.862	-0.931	44.493	0.017	0.017	0.000	0.000	0.000	0.000
142	A	174	ARG	1	0.955	0.979	37.806	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	175	SER	0	-0.041	-0.033	45.927	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	176	LYS	1	0.787	0.879	49.191	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	177	GLU	-1	-0.952	-0.975	45.202	0.016	0.016	0.000	0.000	0.000	0.000
146	A	178	MET	0	-0.053	-0.004	47.208	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	GLY	0	-0.038	-0.020	50.147	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	180	ALA	0	-0.040	-0.014	52.850	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	181	LYS	1	0.895	0.919	54.593	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	182	ALA	0	-0.019	-0.016	56.882	0.000	0.000	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.038	0.018	49.019	0.000	0.000	0.000	0.000	0.000	0.000
152	A	184	ILE	0	-0.038	-0.023	54.655	0.000	0.000	0.000	0.000	0.000	0.000
153	A	185	HIS	0	0.022	0.014	49.510	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	TYR	0	-0.036	-0.059	52.753	0.000	0.000	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.041	0.002	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	SER	0	-0.028	0.013	53.216	0.001	0.001	0.000	0.000	0.000	0.000
157	A	189	THR	0	-0.008	-0.031	54.152	0.000	0.000	0.000	0.000	0.000	0.000
158	A	190	ASP	-1	-0.876	-0.947	53.225	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	191	ASP	-1	-0.820	-0.923	50.157	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.054	-0.035	49.675	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.875	0.955	51.087	0.024	0.024	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.841	-0.902	44.554	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	195	VAL	0	0.030	-0.002	43.500	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	ASN	0	0.020	0.003	40.158	0.005	0.005	0.000	0.000	0.000	0.000
165	A	197	ILE	0	-0.028	-0.011	43.855	0.003	0.003	0.000	0.000	0.000	0.000
166	A	198	ALA	0	-0.032	-0.009	46.554	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	LYS	1	0.948	0.973	43.039	0.007	0.007	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.965	0.998	43.046	0.016	0.016	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.081	-0.036	45.961	0.002	0.002	0.000	0.000	0.000	0.000
170	A	202	GLU	-1	-0.954	-0.980	49.393	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	MET	0	0.050	0.035	45.281	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ILE	0	-0.014	0.011	47.191	0.002	0.002	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.908	0.967	49.423	0.003	0.003	0.000	0.000	0.000	0.000
174	A	206	GLU	-1	-0.934	-0.967	49.862	0.008	0.008	0.000	0.000	0.000	0.000
175	A	207	THR	0	0.038	0.005	47.728	0.002	0.002	0.000	0.000	0.000	0.000
176	A	208	CYS	0	-0.049	-0.030	50.513	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.892	0.962	53.211	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.001	-0.006	50.705	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	ILE	0	0.013	0.029	50.115	0.001	0.001	0.000	0.000	0.000	0.000
180	A	212	GLY	0	-0.013	0.016	53.762	0.000	0.000	0.000	0.000	0.000	0.000
181	A	213	LEU	0	-0.068	-0.032	52.326	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	PRO	0	-0.043	-0.022	56.151	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	215	PHE	0	0.064	0.028	52.690	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	VAL	0	-0.054	-0.025	56.922	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	GLN	0	0.014	0.013	55.966	0.000	0.000	0.000	0.000	0.000	0.000
186	A	218	VAL	0	-0.055	-0.028	56.984	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	ASN	0	0.009	-0.001	56.995	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	220	THR	0	0.004	0.002	55.572	0.000	0.000	0.000	0.000	0.000	0.000
189	A	221	PRO	0	-0.044	-0.037	57.983	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	ASN	0	0.057	0.031	56.280	0.000	0.000	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.030	-0.016	52.525	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.007	-0.005	54.501	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	225	THR	0	-0.026	-0.011	56.161	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	226	GLU	-1	-0.835	-0.941	53.363	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.950	-0.971	56.262	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	228	ASP	-1	-0.829	-0.916	57.458	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.944	0.991	50.971	0.031	0.031	0.000	0.000	0.000	0.000
198	A	230	ASN	0	0.016	-0.006	56.413	0.001	0.001	0.000	0.000	0.000	0.000
199	A	231	LYS	1	0.910	0.967	59.162	0.020	0.020	0.000	0.000	0.000	0.000
200	A	232	VAL	0	0.037	0.018	54.848	0.001	0.001	0.000	0.000	0.000	0.000
201	A	233	LYS	1	0.954	0.982	55.798	0.022	0.022	0.000	0.000	0.000	0.000
202	A	234	GLN	0	-0.046	-0.024	57.904	0.002	0.002	0.000	0.000	0.000	0.000
203	A	235	PHE	0	0.005	0.009	59.254	0.001	0.001	0.000	0.000	0.000	0.000
204	A	236	LEU	0	0.004	-0.008	54.503	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	ASN	0	-0.006	-0.003	58.561	0.001	0.001	0.000	0.000	0.000	0.000
206	A	238	GLU	-1	-0.889	-0.941	60.423	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.852	-0.906	60.397	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	240	ILE	0	0.036	0.015	56.035	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	GLU	-1	-0.831	-0.903	60.092	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	242	LYS	1	0.867	0.934	63.192	0.009	0.009	0.000	0.000	0.000	0.000
211	A	243	GLN	0	0.029	0.007	59.827	0.002	0.002	0.000	0.000	0.000	0.000
212	A	244	VAL	0	0.034	0.020	59.929	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	LYS	1	0.903	0.955	62.413	0.006	0.006	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.797	0.916	63.423	0.003	0.003	0.000	0.000	0.000	0.000
215	A	247	TYR	0	-0.017	-0.013	61.519	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	GLY	0	0.017	0.026	62.902	0.001	0.001	0.000	0.000	0.000	0.000
217	A	249	LYS	1	0.931	0.946	58.112	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.857	-0.903	56.911	0.002	0.002	0.000	0.000	0.000	0.000
219	A	251	ILE	0	-0.022	0.006	56.360	0.001	0.001	0.000	0.000	0.000	0.000
220	A	252	ASN	0	0.105	0.056	49.255	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	253	VAL	0	-0.035	-0.015	52.367	0.000	0.000	0.000	0.000	0.000	0.000
222	A	254	PHE	0	-0.013	0.001	45.262	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	255	GLY	0	0.046	0.011	49.067	0.000	0.000	0.000	0.000	0.000	0.000
224	A	256	VAL	0	-0.022	-0.022	47.030	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	ASN	0	0.045	0.011	45.682	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	258	GLU	-1	-0.785	-0.890	41.507	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	259	TYR	0	-0.013	-0.010	46.041	0.001	0.001	0.000	0.000	0.000	0.000
228	A	260	MET	0	-0.051	-0.024	49.600	0.002	0.002	0.000	0.000	0.000	0.000
229	A	261	ASP	-1	-0.748	-0.839	45.216	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	262	GLU	-1	-0.925	-0.969	48.566	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	263	VAL	0	-0.053	-0.006	49.946	0.001	0.001	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.007	0.003	51.031	0.001	0.001	0.000	0.000	0.000	0.000
233	A	265	LEU	0	0.035	0.029	46.305	0.002	0.002	0.000	0.000	0.000	0.000
234	A	266	THR	0	-0.037	-0.039	50.980	0.001	0.001	0.000	0.000	0.000	0.000
235	A	267	LYS	1	0.801	0.900	53.583	0.011	0.011	0.000	0.000	0.000	0.000
236	A	268	ALA	0	0.013	0.008	52.568	0.001	0.001	0.000	0.000	0.000	0.000
237	A	269	LEU	0	-0.003	0.002	51.285	0.002	0.002	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.950	-0.968	55.093	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.037	-0.033	58.307	0.001	0.001	0.000	0.000	0.000	0.000
240	A	272	LYS	1	0.858	0.935	55.932	0.007	0.007	0.000	0.000	0.000	0.000
241	A	273	TYR	0	-0.051	-0.032	53.468	0.001	0.001	0.000	0.000	0.000	0.000
242	A	274	ILE	0	-0.038	-0.018	50.219	0.000	0.000	0.000	0.000	0.000	0.000
243	A	275	VAL	0	-0.025	-0.018	47.544	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.044	0.006	46.181	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	277	GLU	-1	-0.838	-0.912	41.506	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	278	GLN	0	0.013	0.008	41.767	0.001	0.001	0.000	0.000	0.000	0.000
247	A	279	SER	0	-0.025	-0.044	43.459	0.000	0.000	0.000	0.000	0.000	0.000
248	A	280	ASN	0	-0.026	-0.024	38.748	0.003	0.003	0.000	0.000	0.000	0.000
249	A	281	PRO	0	-0.013	0.015	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	282	SER	0	0.041	0.001	37.293	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	283	PRO	0	0.058	0.043	35.808	0.000	0.000	0.000	0.000	0.000	0.000
252	A	284	ILE	0	0.007	-0.005	35.760	0.001	0.001	0.000	0.000	0.000	0.000
253	A	285	GLN	0	-0.021	-0.003	38.583	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	286	THR	0	0.025	0.021	41.068	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	TYR	0	0.036	-0.001	42.493	0.002	0.002	0.000	0.000	0.000	0.000
256	A	288	PRO	0	-0.033	-0.013	41.219	0.002	0.002	0.000	0.000	0.000	0.000
257	A	289	SER	0	-0.032	-0.002	44.228	0.001	0.001	0.000	0.000	0.000	0.000
258	A	290	VAL	0	0.042	0.025	47.340	0.001	0.001	0.000	0.000	0.000	0.000
259	A	291	MET	0	-0.036	-0.019	46.314	0.002	0.002	0.000	0.000	0.000	0.000
260	A	292	GLY	0	-0.031	-0.005	48.542	0.001	0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.072	-0.033	42.616	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	LYS	1	0.889	0.933	40.985	0.042	0.042	0.000	0.000	0.000	0.000
263	A	295	ILE	0	0.050	0.028	37.393	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	SER	0	-0.061	-0.016	36.752	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	297	GLU	-1	-0.786	-0.913	34.915	-0.061	-0.061	0.000	0.000	0.000	0.000
266	A	298	LYS	1	0.929	0.959	31.516	0.052	0.052	0.000	0.000	0.000	0.000
267	A	299	ASP	-1	-0.844	-0.913	31.955	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	300	ALA	0	-0.040	-0.011	33.768	0.004	0.004	0.000	0.000	0.000	0.000
269	A	301	GLN	0	0.054	0.031	29.079	0.005	0.005	0.000	0.000	0.000	0.000
270	A	302	ASN	0	-0.002	0.006	30.252	0.005	0.005	0.000	0.000	0.000	0.000
271	A	303	TYR	0	0.075	0.000	30.137	0.003	0.003	0.000	0.000	0.000	0.000
272	A	304	ASP	-1	-0.821	-0.896	31.165	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	305	LYS	1	0.829	0.905	34.061	0.036	0.036	0.000	0.000	0.000	0.000
274	A	306	ILE	0	-0.037	-0.031	35.369	0.002	0.002	0.000	0.000	0.000	0.000
275	A	307	ASN	0	0.069	0.020	35.656	0.001	0.001	0.000	0.000	0.000	0.000
276	A	308	ASP	-1	-0.869	-0.919	37.648	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	309	MET	0	-0.111	-0.064	40.126	0.000	0.000	0.000	0.000	0.000	0.000
278	A	310	ILE	0	-0.027	0.002	40.750	0.000	0.000	0.000	0.000	0.000	0.000
279	A	311	SER	0	0.034	0.007	42.054	0.002	0.002	0.000	0.000	0.000	0.000
280	A	312	GLU	-1	-0.890	-0.910	44.404	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	313	LYS	1	0.949	0.975	46.353	0.017	0.017	0.000	0.000	0.000	0.000
282	A	314	ALA	0	0.045	0.023	47.412	0.001	0.001	0.000	0.000	0.000	0.000
283	A	315	LYS	1	0.791	0.885	47.023	0.004	0.004	0.000	0.000	0.000	0.000
284	A	316	ALA	0	-0.037	-0.013	50.450	0.001	0.001	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.026	-0.014	50.623	0.000	0.000	0.000	0.000	0.000	0.000
286	A	318	GLY	0	-0.040	-0.018	53.911	0.000	0.000	0.000	0.000	0.000	0.000
287	A	319	MET	0	-0.051	-0.018	51.074	0.001	0.001	0.000	0.000	0.000	0.000
288	A	320	SER	0	0.009	-0.008	49.146	0.000	0.000	0.000	0.000	0.000	0.000
289	A	321	ASN	0	-0.027	-0.021	47.724	0.001	0.001	0.000	0.000	0.000	0.000
290	A	322	ARG	1	0.793	0.908	48.997	0.000	0.000	0.000	0.000	0.000	0.000
291	A	323	LEU	0	0.005	0.004	46.600	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	324	GLY	0	0.048	0.023	43.451	0.001	0.001	0.000	0.000	0.000	0.000
293	A	325	GLY	0	-0.006	-0.005	40.393	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	326	TYR	0	0.005	0.002	35.005	0.003	0.003	0.000	0.000	0.000	0.000
295	A	327	PRO	0	0.050	0.033	32.434	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	328	MET	0	-0.015	-0.002	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	329	PRO	0	-0.013	0.001	32.328	0.004	0.004	0.000	0.000	0.000	0.000
298	A	330	MET	0	0.046	0.021	31.772	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	331	ASP	-1	-0.898	-0.943	30.841	-0.052	-0.052	0.000	0.000	0.000	0.000
300	A	332	ALA	0	-0.056	-0.038	29.098	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	333	PHE	0	0.048	0.002	26.752	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	334	LEU	0	0.023	0.020	26.219	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	335	PRO	0	-0.002	0.002	24.820	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	336	SER	0	0.004	-0.020	22.759	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	337	LEU	0	0.043	0.025	21.489	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.009	-0.004	20.900	0.003	0.003	0.000	0.000	0.000	0.000
307	A	339	ILE	0	-0.038	-0.021	17.706	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	340	TYR	0	-0.038	-0.027	16.843	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	341	LEU	0	0.024	0.015	16.116	0.007	0.007	0.000	0.000	0.000	0.000
310	A	342	ALA	0	0.024	0.007	15.956	0.012	0.012	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.034	-0.015	11.491	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.915	-0.951	11.286	0.159	0.159	0.000	0.000	0.000	0.000
313	A	345	MET	0	-0.026	-0.008	12.068	0.061	0.061	0.000	0.000	0.000	0.000
314	A	346	VAL	0	-0.016	0.002	8.767	0.039	0.039	0.000	0.000	0.000	0.000
315	A	347	LYS	1	0.833	0.908	6.944	0.250	0.250	0.000	0.000	0.000	0.000
316	A	348	GLN	0	-0.057	-0.032	7.580	0.459	0.459	0.000	0.000	0.000	0.000
317	A	349	ASP	-1	-1.002	-0.977	9.170	0.674	0.674	0.000	0.000	0.000	0.000
318	A	350	LEU	0	-0.016	0.010	10.941	0.022	0.022	0.000	0.000	0.000	0.000
319	A	351	THR	0	-0.028	-0.053	14.618	-0.070	-0.070	0.000	0.000	0.000	0.000
320	A	352	GLN	0	-0.016	-0.032	17.729	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	353	GLU	-1	-0.904	-0.942	21.216	0.105	0.105	0.000	0.000	0.000	0.000
322	A	354	ASP	-1	-0.863	-0.916	17.186	0.270	0.270	0.000	0.000	0.000	0.000
323	A	355	VAL	0	-0.023	-0.021	18.096	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	356	CYS	0	-0.122	-0.040	21.080	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	357	ASP	-1	-0.819	-0.929	24.609	0.106	0.106	0.000	0.000	0.000	0.000
326	A	358	PRO	0	-0.023	-0.010	26.344	0.000	0.000	0.000	0.000	0.000	0.000
327	A	359	ASP	-1	-0.855	-0.920	27.814	0.085	0.085	0.000	0.000	0.000	0.000
328	A	360	TYR	0	-0.046	-0.020	17.920	0.014	0.014	0.000	0.000	0.000	0.000
329	A	361	LEU	0	-0.018	-0.017	22.880	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.862	-0.917	24.803	0.041	0.041	0.000	0.000	0.000	0.000
331	A	363	ALA	0	0.010	0.009	24.144	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	364	PHE	0	-0.024	-0.016	17.051	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	365	THR	0	-0.028	-0.033	22.267	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	366	GLU	-1	-0.911	-0.960	24.952	0.040	0.040	0.000	0.000	0.000	0.000
335	A	367	LEU	0	-0.099	-0.041	18.216	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	368	ARG	1	0.855	0.924	15.225	-0.051	-0.051	0.000	0.000	0.000	0.000
337	A	369	PHE	0	-0.004	-0.006	21.901	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	370	GLY	0	-0.019	0.016	25.547	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	371	ILE	0	-0.094	-0.049	27.770	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	372	GLY	0	0.122	0.069	29.297	0.004	0.004	0.000	0.000	0.000	0.000
341	A	373	SER	0	-0.113	-0.082	29.538	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	374	GLU	-1	-0.914	-0.939	31.919	0.034	0.034	0.000	0.000	0.000	0.000
343	A	375	PHE	0	-0.032	-0.028	27.008	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	376	THR	0	0.009	0.012	31.488	0.006	0.006	0.000	0.000	0.000	0.000
345	A	377	PRO	0	0.000	0.008	31.607	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	378	LEU	0	-0.057	-0.028	32.930	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	379	THR	0	-0.016	-0.022	34.594	0.000	0.000	0.000	0.000	0.000	0.000
348	A	380	GLU	-1	-0.914	-0.956	34.186	0.044	0.044	0.000	0.000	0.000	0.000
349	A	381	VAL	0	-0.020	-0.012	33.148	0.005	0.005	0.000	0.000	0.000	0.000
350	A	382	LEU	0	-0.065	-0.017	31.843	0.002	0.002	0.000	0.000	0.000	0.000
351	A	383	TYR	0	0.075	0.026	24.964	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	384	ASN	0	0.053	0.028	25.916	0.006	0.006	0.000	0.000	0.000	0.000
353	A	385	TYR	0	-0.012	-0.019	27.479	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	386	GLN	0	0.022	0.001	27.484	0.005	0.005	0.000	0.000	0.000	0.000
355	A	387	SER	0	-0.123	-0.058	30.153	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	388	VAL	0	0.043	0.025	29.876	0.005	0.005	0.000	0.000	0.000	0.000
357	A	389	ILE	0	-0.052	-0.014	32.371	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	390	LEU	0	0.041	0.017	30.343	0.004	0.004	0.000	0.000	0.000	0.000
359	A	391	SER	0	0.022	-0.002	33.899	0.001	0.001	0.000	0.000	0.000	0.000
360	A	392	GLN	0	-0.021	-0.020	35.924	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	393	LEU	0	-0.002	0.015	37.260	0.002	0.002	0.000	0.000	0.000	0.000
362	A	394	ILE	0	-0.025	-0.015	39.537	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	395	TYR	0	-0.036	-0.026	39.612	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ILE)