FMO DATABASE

FMODB ID: YZ342

Calculation Name: 5IWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IWZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CUU3

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	376
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6415813.151379
FMO2-HF: Nuclear repulsion	6259444.016557
FMO2-HF: Total energy	-156369.134822
FMO2-MP2: Total energy	-156814.080093

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.
-3.271	-1.06	0.032	-0.993	-1.249	0.007

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 : 0.010 / q_NPA : -0.002

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	VAL	0	0.056	0.032	3.790	-0.001	1.358	-0.006	-0.581	-0.771	0.003
4	A	4	ARG	1	0.873	0.931	3.174	-4.171	-3.319	0.038	-0.412	-0.478	0.004
5	A	5	PRO	0	0.023	0.022	8.607	-0.165	-0.165	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.803	-0.914	12.331	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.096	0.039	14.638	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.060	-0.029	16.984	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.059	-0.028	15.456	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.073	0.040	18.900	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.738	-0.835	21.376	-0.167	-0.167	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.936	0.970	19.071	0.324	0.324	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.009	0.012	18.213	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.015	0.016	20.026	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.868	-0.933	22.792	-0.229	-0.229	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.913	-0.959	17.835	-0.467	-0.467	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.033	0.026	21.031	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.023	-0.009	22.709	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.883	0.932	24.174	0.231	0.231	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.906	0.947	19.085	0.426	0.426	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.018	0.013	21.711	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.894	-0.947	16.094	-0.570	-0.570	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.087	0.021	18.961	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.930	0.977	11.441	0.743	0.743	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.006	-0.004	14.495	0.019	0.019	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.052	0.014	15.502	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.033	0.009	16.524	0.036	0.036	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.013	0.000	12.614	0.051	0.051	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.013	-0.017	14.508	0.075	0.075	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.060	-0.022	17.225	0.048	0.048	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.046	-0.017	14.541	0.061	0.061	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.085	-0.030	14.446	0.060	0.060	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.870	-0.932	17.331	0.136	0.136	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.062	-0.031	19.896	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.003	0.003	20.733	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.903	-0.956	22.914	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.929	-0.960	22.881	0.076	0.076	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.075	-0.037	19.880	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.919	0.971	22.788	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.025	0.013	21.937	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.953	0.982	23.757	0.149	0.149	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.017	-0.005	24.984	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.123	-0.094	27.580	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	LYN	0	0.109	0.057	30.210	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.009	-0.007	31.956	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.040	0.023	26.186	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.094	0.044	30.687	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.884	0.949	33.481	0.126	0.126	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.760	0.861	26.880	0.184	0.184	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.048	0.017	27.919	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.817	-0.903	30.650	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.870	-0.936	31.857	-0.128	-0.128	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.060	-0.040	25.401	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.030	0.016	29.896	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	CYS	0	0.008	0.008	31.589	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.743	0.868	25.644	0.196	0.196	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.721	-0.861	27.251	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.031	0.017	30.515	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.026	-0.012	33.822	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.720	0.855	26.848	0.179	0.179	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.902	0.964	32.214	0.076	0.076	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.882	-0.926	27.374	-0.148	-0.148	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.025	-0.023	29.085	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.041	0.010	23.900	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.049	-0.024	24.030	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.069	0.035	25.792	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.032	0.014	27.772	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.085	-0.036	22.747	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.009	-0.005	24.688	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.020	0.007	26.286	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.062	0.039	24.773	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.078	-0.053	23.263	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.034	-0.016	24.947	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.055	0.030	28.167	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.896	0.952	20.398	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.044	-0.023	23.617	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.016	0.004	26.004	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.968	0.973	29.392	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.002	-0.004	25.179	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.009	0.006	26.409	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.014	-0.007	27.753	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.002	0.000	29.177	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.039	-0.034	31.510	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.011	-0.001	31.759	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.002	0.016	33.030	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.076	0.033	33.242	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.042	0.018	31.502	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.042	0.029	32.534	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.094	0.043	34.363	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.065	-0.044	35.152	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.014	-0.003	31.378	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.051	0.029	36.469	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.877	0.946	39.189	0.057	0.057	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.166	-0.099	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.054	0.042	40.159	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.049	-0.030	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.068	0.038	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.040	0.013	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.847	0.933	37.102	0.077	0.077	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.006	0.015	35.799	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.032	0.029	38.737	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.026	-0.003	39.768	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.013	-0.042	33.587	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.040	0.027	38.023	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.824	-0.916	40.168	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.042	-0.026	38.393	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.025	-0.020	37.385	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.815	0.912	38.961	0.044	0.044	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.929	-0.961	40.756	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.042	-0.027	35.118	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.010	-0.001	38.984	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.003	0.022	40.879	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.059	-0.018	38.735	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.011	-0.011	38.398	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.015	0.024	39.604	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.077	-0.035	40.432	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.046	-0.041	38.401	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.810	0.878	32.030	0.053	0.053	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.803	-0.890	33.281	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.859	-0.937	32.274	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.015	0.000	30.335	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.001	-0.010	31.734	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.006	0.010	34.750	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.065	0.024	30.008	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.032	0.013	31.865	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.038	-0.027	32.784	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.910	-0.946	34.148	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.786	-0.900	29.811	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.099	-0.050	32.549	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.018	-0.010	34.935	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.862	-0.925	33.251	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.093	-0.053	31.723	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.007	-0.026	34.339	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.012	0.011	37.594	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.016	0.004	32.955	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.072	-0.047	36.183	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.033	-0.048	38.246	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.898	-0.960	38.554	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.116	-0.038	35.903	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.063	-0.064	39.060	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.865	-0.931	42.429	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.933	-0.964	44.064	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.014	-0.001	41.813	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.929	0.984	42.797	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.001	-0.002	44.947	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.023	-0.017	44.694	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.011	-0.005	41.743	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.015	-0.009	44.723	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.942	-0.971	48.041	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.073	-0.031	45.619	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.008	-0.030	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.011	0.028	46.254	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.082	0.034	49.247	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.030	-0.013	45.758	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.000	0.002	44.109	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.002	0.005	47.304	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.008	0.007	49.848	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.043	-0.023	43.395	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.005	-0.012	47.987	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.025	-0.014	49.704	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.810	-0.874	49.197	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.025	-0.027	49.786	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.814	0.888	48.272	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.034	0.002	43.906	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.027	0.009	42.008	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.094	0.028	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	CYS	0	0.016	0.017	40.459	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.029	0.008	39.505	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.048	-0.023	41.823	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.006	-0.012	43.790	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.838	-0.904	38.439	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.011	-0.011	41.713	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.005	-0.005	43.395	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.967	0.991	41.022	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.860	0.923	37.564	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.004	0.000	43.235	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.021	-0.004	46.578	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.007	0.011	41.434	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.056	-0.027	44.144	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.015	-0.004	46.447	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.906	-0.938	47.970	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.920	0.989	46.481	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.080	-0.038	48.843	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.031	-0.001	56.803	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	GLN	0	0.055	0.025	60.789	0.001	0.001	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.923	-0.966	53.945	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	196	MET	0	0.068	0.023	54.028	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.003	0.006	57.804	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.028	-0.011	59.507	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.016	-0.004	53.565	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	MET	0	0.009	-0.006	57.314	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	SER	0	0.026	0.022	58.584	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	ASN	0	-0.012	-0.010	57.726	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.051	-0.019	52.570	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	GLY	0	0.037	0.017	57.097	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.915	-0.973	60.238	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.890	0.969	50.772	0.014	0.014	0.000	0.000	0.000	0.000
198	A	207	ILE	0	-0.017	-0.008	56.917	0.001	0.001	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.041	-0.020	57.938	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	ASP	-1	-0.952	-0.977	57.766	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	210	VAL	0	-0.044	-0.013	52.105	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	GLY	0	-0.028	-0.032	53.015	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.744	-0.872	49.130	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	TYR	0	0.060	0.020	52.122	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.926	-0.954	45.569	0.007	0.007	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.018	-0.023	47.523	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	216	GLN	0	-0.054	-0.030	50.834	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.038	0.017	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.070	0.042	50.494	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.001	0.002	51.458	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	VAL	0	0.008	0.005	53.849	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.832	-0.911	50.897	0.005	0.005	0.000	0.000	0.000	0.000
213	A	222	ALA	0	0.002	-0.007	51.914	0.000	0.000	0.000	0.000	0.000	0.000
214	A	223	LEU	0	-0.050	-0.035	53.703	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	CYS	0	-0.059	-0.002	57.300	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.832	0.921	51.344	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	226	MET	0	-0.062	-0.026	54.403	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	227	THR	0	-0.076	-0.064	57.148	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.007	0.007	60.905	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.730	-0.876	63.345	0.004	0.004	0.000	0.000	0.000	0.000
221	A	230	LYS	1	0.909	0.946	65.286	0.002	0.002	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.911	0.948	65.061	0.006	0.006	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.903	0.938	61.649	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	233	GLN	0	-0.085	-0.044	66.184	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.991	-0.986	69.428	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	235	LEU	0	-0.006	-0.017	63.836	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	ALA	0	-0.003	0.015	66.317	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	237	TYR	0	-0.048	-0.052	67.335	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.987	-0.978	67.208	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	239	TRP	0	-0.014	-0.016	61.392	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	PHE	0	-0.034	-0.015	61.789	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	SER	0	0.025	0.007	66.878	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.063	-0.003	69.011	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.811	-0.914	70.326	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	244	PHE	0	-0.065	-0.040	68.614	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.031	0.000	65.362	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ALA	0	0.053	0.038	67.463	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.025	-0.027	68.991	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ALA	0	0.021	0.011	67.012	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	PHE	0	0.009	0.000	60.835	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.845	0.927	65.390	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.902	-0.939	67.783	0.004	0.004	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.055	-0.008	61.006	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.910	0.965	64.245	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.843	-0.912	60.281	0.004	0.004	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.103	-0.054	59.777	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.884	-0.938	60.841	0.014	0.014	0.000	0.000	0.000	0.000
248	A	257	PHE	0	0.037	0.039	54.911	0.000	0.000	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.881	-0.952	53.079	0.012	0.012	0.000	0.000	0.000	0.000
250	A	259	THR	0	0.013	0.001	56.960	0.000	0.000	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.816	-0.918	59.941	0.008	0.008	0.000	0.000	0.000	0.000
252	A	261	CYS	0	-0.037	-0.005	57.529	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.819	0.909	55.451	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	263	ILE	0	0.016	0.012	59.582	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	PHE	0	0.006	-0.001	60.755	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	265	LEU	0	0.011	0.002	56.820	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	ASN	0	0.033	0.018	60.778	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.032	-0.007	62.750	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.006	0.003	62.214	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	ASN	0	0.018	-0.009	58.607	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.045	-0.035	62.792	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	ILE	0	-0.041	-0.020	65.928	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	LEU	0	-0.035	-0.009	62.605	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.019	0.020	66.351	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.948	-0.984	65.081	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.885	0.939	63.631	0.007	0.007	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.905	1.002	61.152	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	277	ARG	1	0.942	0.967	54.984	0.007	0.007	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.030	0.022	55.145	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	TYR	0	-0.047	-0.024	57.418	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.004	-0.026	57.728	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	PHE	0	-0.061	-0.029	58.847	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	282	PRO	0	0.047	0.036	59.440	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	CYS	0	-0.092	-0.038	57.301	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.014	-0.011	59.717	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	SER	0	0.050	0.014	57.341	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	ALA	0	0.062	0.026	52.486	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	PHE	0	-0.021	-0.005	51.500	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	LEU	0	0.000	0.025	43.361	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.014	-0.016	47.028	0.004	0.004	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.937	0.970	47.109	-0.058	-0.058	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.086	-0.054	44.393	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.888	-0.934	50.029	0.031	0.031	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.071	-0.047	47.851	0.003	0.003	0.000	0.000	0.000	0.000
285	A	294	GLN	0	-0.012	-0.019	50.508	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	295	ILE	0	0.056	0.022	52.761	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	296	PRO	0	-0.051	-0.026	53.049	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	SER	0	-0.011	-0.002	55.379	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.781	-0.866	58.329	0.020	0.020	0.000	0.000	0.000	0.000
290	A	299	GLU	-1	-1.101	-1.102	59.710	0.021	0.021	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.833	0.869	62.137	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.001	0.080	57.071	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.926	-0.987	61.556	0.013	0.013	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.942	-0.972	62.150	0.016	0.016	0.000	0.000	0.000	0.000
295	A	304	PHE	0	-0.020	0.000	53.637	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	TRP	0	0.002	-0.013	57.209	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	306	ILE	0	-0.016	-0.014	53.518	0.001	0.001	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.774	-0.836	53.321	0.009	0.009	0.000	0.000	0.000	0.000
299	A	308	PHE	0	-0.030	-0.021	53.076	0.000	0.000	0.000	0.000	0.000	0.000
300	A	309	ASN	0	0.020	0.013	50.373	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	310	LEU	0	-0.023	-0.029	51.990	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	GLY	0	-0.076	-0.022	52.422	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	312	SER	0	-0.016	-0.040	47.474	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	313	HIS	1	0.832	0.935	47.446	0.006	0.006	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.030	0.019	45.826	0.002	0.002	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.039	0.001	48.481	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.014	-0.004	48.560	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	PHE	0	0.038	0.020	48.655	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	TYR	0	0.050	0.030	49.454	0.001	0.001	0.000	0.000	0.000	0.000
310	A	319	ILE	0	-0.025	0.004	46.604	0.000	0.000	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.862	-0.935	43.955	0.042	0.042	0.000	0.000	0.000	0.000
312	A	330	ALA	0	-0.023	-0.017	45.910	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	331	VAL	0	-0.024	-0.008	44.909	0.002	0.002	0.000	0.000	0.000	0.000
314	A	332	THR	0	0.055	0.011	44.029	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	333	VAL	0	-0.080	-0.038	43.904	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	PRO	0	0.038	0.015	41.507	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	335	GLU	-1	-0.845	-0.938	44.318	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	336	GLU	-1	-0.915	-0.951	39.616	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	337	LYS	1	0.934	0.952	38.455	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	338	VAL	0	-0.016	0.010	41.803	0.005	0.005	0.000	0.000	0.000	0.000
321	A	339	GLN	0	-0.091	-0.056	42.147	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	340	MET	0	-0.009	-0.005	44.896	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	341	TYR	0	0.004	0.009	48.708	0.002	0.002	0.000	0.000	0.000	0.000
324	A	342	ASN	0	0.022	0.025	51.642	0.000	0.000	0.000	0.000	0.000	0.000
325	A	343	ILE	0	0.010	0.002	55.153	0.001	0.001	0.000	0.000	0.000	0.000
326	A	344	GLU	-1	-0.863	-0.906	57.598	0.020	0.020	0.000	0.000	0.000	0.000
327	A	345	VAL	0	-0.005	-0.006	60.925	0.000	0.000	0.000	0.000	0.000	0.000
328	A	346	ARG	1	0.831	0.905	57.488	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	347	GLU	-1	-0.893	-0.946	63.183	0.023	0.023	0.000	0.000	0.000	0.000
330	A	348	SER	0	0.000	0.009	67.289	0.001	0.001	0.000	0.000	0.000	0.000
331	A	349	LYS	1	0.862	0.938	62.365	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	350	LYS	1	0.870	0.937	61.623	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	351	LEU	0	-0.041	-0.008	55.937	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	LEU	0	0.001	0.002	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	THR	0	0.038	0.008	51.167	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	LEU	0	0.007	-0.001	48.238	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	355	THR	0	0.014	0.012	45.109	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	LEU	0	0.037	0.011	42.258	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	357	LYS	1	0.874	0.936	39.218	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	358	ASN	0	-0.071	-0.038	36.367	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	359	ILE	0	-0.004	0.000	36.706	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	360	VAL	0	-0.002	0.007	37.638	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LYS	1	0.985	0.978	36.145	-0.074	-0.074	0.000	0.000	0.000	0.000
344	A	362	ILE	0	0.074	0.043	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	363	SER	0	0.033	0.027	43.100	0.001	0.001	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.845	0.894	37.374	-0.082	-0.082	0.000	0.000	0.000	0.000
347	A	365	LYS	1	0.932	0.994	41.465	-0.044	-0.044	0.000	0.000	0.000	0.000
348	A	366	GLU	-1	-0.928	-0.976	37.234	0.076	0.076	0.000	0.000	0.000	0.000
349	A	367	GLY	0	0.008	0.000	41.651	0.000	0.000	0.000	0.000	0.000	0.000
350	A	368	LYS	1	0.886	0.939	39.949	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	369	GLU	-1	-0.909	-0.943	43.161	0.032	0.032	0.000	0.000	0.000	0.000
352	A	370	LEU	0	-0.005	0.001	46.002	0.003	0.003	0.000	0.000	0.000	0.000
353	A	371	LEU	0	-0.023	0.001	48.966	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	372	PHE	0	0.038	0.016	50.178	0.001	0.001	0.000	0.000	0.000	0.000
355	A	373	TYR	0	0.004	0.011	55.336	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	374	PHE	0	0.031	0.004	56.539	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	ASP	-1	-0.742	-0.859	61.599	0.013	0.013	0.000	0.000	0.000	0.000
358	A	376	GLU	-1	-0.877	-0.950	65.027	0.013	0.013	0.000	0.000	0.000	0.000
359	A	377	SER	0	-0.104	-0.070	66.731	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	378	LEU	0	0.019	0.020	62.787	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	GLU	-1	-0.949	-0.989	64.188	0.004	0.004	0.000	0.000	0.000	0.000
362	A	380	ILE	0	0.027	0.012	58.238	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	THR	0	0.023	0.016	59.168	0.000	0.000	0.000	0.000	0.000	0.000
364	A	382	ASN	0	-0.010	-0.031	59.378	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	383	VAL	0	0.004	0.009	57.394	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	384	THR	0	0.040	0.014	53.940	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	LYS	1	0.910	0.980	54.441	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	386	LYS	1	0.890	0.946	55.295	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	387	VAL	0	-0.015	-0.002	51.459	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	388	PHE	0	0.014	0.016	47.926	0.000	0.000	0.000	0.000	0.000	0.000
371	A	389	GLY	0	0.048	0.019	51.014	0.001	0.001	0.000	0.000	0.000	0.000
372	A	390	GLY	0	-0.049	-0.032	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	391	LEU	0	-0.010	0.001	46.980	0.000	0.000	0.000	0.000	0.000	0.000
374	A	392	GLU	-1	-0.951	-0.971	51.006	0.009	0.009	0.000	0.000	0.000	0.000
375	A	393	HIS	0	-0.042	-0.028	52.637	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	394	HIS	0	-0.020	-0.009	54.603	0.002	0.002	0.000	0.000	0.000	0.000

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