FMO DATABASE

FMODB ID: 17RMZ

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	OptAll
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	-6432232.6222
FMO2-HF: Nuclear repulsion	6275860.470144
FMO2-HF: Total energy	-156372.152056
FMO2-MP2: Total energy	-156816.855299

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.
-3.809	-1.499	0.25	-1.089	-1.471	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 : 0.022 / q_NPA : 0.001

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	0.045	0.027	3.912	-0.051	1.123	-0.005	-0.491	-0.678	0.002
4	A	4	ARG	1	0.871	0.930	2.861	-4.555	-3.419	0.255	-0.598	-0.793	0.005
5	A	5	PRO	0	0.017	0.023	8.297	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.778	-0.886	12.035	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.081	0.035	14.662	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.040	-0.033	16.819	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.083	-0.054	15.610	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.069	0.038	18.902	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.744	-0.840	21.450	-0.172	-0.172	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.912	0.961	18.769	0.337	0.337	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.007	0.008	18.475	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.031	0.028	20.471	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.812	-0.898	23.587	-0.224	-0.224	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.863	-0.919	18.486	-0.465	-0.465	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.030	0.027	21.389	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.031	-0.007	23.160	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.848	0.905	24.367	0.234	0.234	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.839	0.905	18.797	0.442	0.442	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.016	0.029	22.011	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.828	-0.887	16.541	-0.527	-0.527	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.099	0.029	19.708	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.828	0.905	12.928	0.603	0.603	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.004	-0.006	15.089	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.029	0.010	16.090	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.039	0.012	17.137	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.004	0.003	13.185	0.051	0.051	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.022	-0.019	15.091	0.066	0.066	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.045	-0.019	17.477	0.043	0.043	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.058	-0.022	14.853	0.066	0.066	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.066	-0.015	14.471	0.064	0.064	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.858	-0.918	16.955	0.140	0.140	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.055	-0.029	19.646	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.012	0.003	20.494	0.025	0.025	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.840	-0.927	22.916	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.898	-0.952	22.657	0.064	0.064	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.040	-0.009	19.977	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.800	0.896	22.727	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.011	0.011	21.706	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.845	0.920	23.782	0.172	0.172	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.019	0.004	24.997	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.038	-0.061	27.645	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	LYN	0	0.067	0.050	30.332	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.011	0.001	32.233	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.022	0.008	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.086	0.038	30.763	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.822	0.879	33.521	0.126	0.126	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.784	0.872	26.911	0.189	0.189	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.040	0.010	28.150	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.777	-0.860	30.977	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.820	-0.868	31.938	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.044	-0.020	25.919	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.023	0.015	30.335	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	CYS	0	0.011	0.011	32.106	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.771	0.879	26.271	0.186	0.186	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.774	-0.868	27.389	-0.164	-0.164	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.032	0.020	31.063	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.066	-0.041	34.462	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.717	0.840	27.019	0.164	0.164	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.844	0.920	32.694	0.068	0.068	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.849	-0.910	27.925	-0.137	-0.137	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.037	-0.029	29.155	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.051	0.020	24.959	0.011	0.011	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.058	-0.043	24.275	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.057	0.031	26.238	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.032	0.001	27.850	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.096	-0.052	23.001	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.002	0.001	24.890	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.023	0.015	26.722	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.069	0.039	25.357	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.076	-0.052	23.568	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.050	-0.027	25.250	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.055	0.028	28.270	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.866	0.933	20.148	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.025	-0.014	23.539	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.019	-0.011	25.898	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.989	0.991	29.128	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.023	-0.015	25.068	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.006	0.007	26.170	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.013	-0.006	27.652	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.027	-0.010	29.010	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.013	-0.018	31.657	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.003	0.009	31.629	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.022	0.000	32.661	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.080	0.033	32.910	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.035	0.021	31.249	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.042	0.028	32.280	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.098	0.051	34.152	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.076	-0.048	34.869	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.014	-0.012	31.268	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.089	0.051	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.855	0.920	39.462	0.058	0.058	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.113	-0.083	36.276	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.044	0.037	40.215	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.034	-0.017	35.164	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.065	0.041	38.654	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.058	0.007	41.270	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.794	0.888	37.582	0.074	0.074	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.008	0.013	35.880	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.036	0.031	39.074	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.023	-0.002	40.070	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	TRP	0	-0.011	-0.037	34.157	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.049	0.041	38.295	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.813	-0.895	40.746	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.084	-0.061	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.006	-0.006	37.927	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.791	0.880	39.573	0.039	0.039	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.860	-0.912	41.550	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.022	-0.006	35.780	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.005	-0.013	39.718	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.031	0.006	41.551	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.007	-0.002	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.037	-0.019	38.680	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.011	0.022	39.789	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.055	-0.036	41.294	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.056	-0.036	39.203	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.829	0.887	32.646	0.041	0.041	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.786	-0.883	33.845	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.858	-0.928	33.452	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.004	0.022	31.124	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.006	-0.015	32.539	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.005	0.024	35.369	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.004	-0.017	31.312	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.018	0.010	31.924	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.032	-0.028	33.142	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.896	-0.937	34.549	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.808	-0.903	30.384	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.079	-0.035	32.911	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.041	-0.006	35.350	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.842	-0.916	33.661	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.068	-0.038	31.776	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.027	-0.018	34.425	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.053	0.028	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.050	-0.023	32.628	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.061	-0.042	35.615	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.022	-0.034	37.985	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.812	-0.913	38.732	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.113	-0.033	35.213	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.039	-0.050	38.682	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.809	-0.903	42.244	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.880	-0.911	44.145	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.014	0.001	41.738	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.826	0.916	42.658	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.039	-0.025	45.016	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.036	-0.020	44.678	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.009	0.007	41.784	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.014	0.004	44.897	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.914	-0.957	48.282	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.103	-0.060	45.805	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.033	-0.042	41.518	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.030	0.033	46.856	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.083	0.032	49.895	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.014	0.000	46.570	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.010	-0.004	44.476	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.005	0.000	47.954	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.001	-0.004	50.497	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.051	-0.024	43.864	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.027	0.014	48.462	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.028	0.001	50.275	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.785	-0.868	50.019	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.002	-0.005	50.580	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.794	0.866	49.064	0.028	0.028	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.046	-0.008	44.865	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.011	0.002	42.801	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.094	0.036	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	CYS	0	0.019	0.023	41.161	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.037	0.005	39.829	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.054	-0.014	42.488	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.035	-0.009	44.368	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.831	-0.901	38.957	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.003	0.004	42.431	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.005	0.008	43.896	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.889	0.956	41.985	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.819	0.902	37.425	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.017	-0.011	43.628	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.022	-0.036	46.956	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.002	0.004	41.433	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.040	-0.023	43.977	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.007	0.017	46.209	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.881	-0.901	47.359	0.014	0.014	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.859	0.916	46.540	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.102	-0.042	48.749	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.074	0.034	56.700	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	GLN	0	0.010	-0.013	60.983	0.001	0.001	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.898	-0.932	54.266	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	196	MET	0	0.033	0.014	54.563	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.016	0.007	58.015	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.039	-0.030	60.193	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.042	-0.017	54.101	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	MET	0	-0.002	-0.008	57.598	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	SER	0	0.048	0.026	59.021	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	ASN	0	-0.021	-0.013	57.868	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	MET	0	-0.032	-0.021	53.610	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	GLY	0	0.035	0.023	57.656	0.001	0.001	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.919	-0.969	60.990	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.779	0.884	51.575	0.009	0.009	0.000	0.000	0.000	0.000
198	A	207	ILE	0	0.002	0.005	57.155	0.001	0.001	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.028	-0.013	58.425	0.001	0.001	0.000	0.000	0.000	0.000
200	A	209	ASP	-1	-0.912	-0.957	57.257	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	210	VAL	0	-0.028	-0.003	52.463	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	GLY	0	0.013	-0.008	53.425	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.771	-0.880	49.691	0.008	0.008	0.000	0.000	0.000	0.000
204	A	213	TYR	0	0.071	0.029	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.935	-0.954	45.910	0.015	0.015	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.018	-0.016	48.100	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	216	GLN	0	-0.048	-0.021	51.302	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	VAL	0	0.041	0.011	52.855	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.059	0.028	51.011	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.015	-0.009	51.983	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	220	VAL	0	0.022	0.007	54.386	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.815	-0.893	51.254	0.009	0.009	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.009	-0.007	52.540	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	223	LEU	0	-0.033	-0.018	54.245	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	CYS	0	-0.057	-0.013	57.963	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.802	0.884	50.474	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	226	MET	0	-0.027	-0.001	54.411	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	227	THR	0	-0.089	-0.054	57.537	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.046	0.021	61.322	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.779	-0.875	63.253	0.006	0.006	0.000	0.000	0.000	0.000
221	A	230	LYS	1	0.924	0.950	65.447	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.788	0.868	65.346	0.004	0.004	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.828	0.877	61.369	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	233	GLN	0	-0.048	-0.028	66.673	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.898	-0.915	69.661	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	235	LEU	0	0.037	0.002	64.286	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	ALA	0	0.002	0.026	66.856	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	TYR	0	-0.055	-0.058	67.881	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	GLU	-1	-0.993	-0.982	67.672	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	239	TRP	0	0.007	-0.013	61.577	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	PHE	0	0.012	0.011	62.122	0.000	0.000	0.000	0.000	0.000	0.000
232	A	241	SER	0	0.008	0.012	67.204	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.041	-0.026	69.517	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	ASP	-1	-0.851	-0.925	70.796	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	PHE	0	-0.037	-0.023	69.317	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.033	0.013	65.665	0.001	0.001	0.000	0.000	0.000	0.000
237	A	246	ALA	0	0.023	0.024	67.686	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	ASN	0	-0.025	-0.021	69.247	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	ALA	0	0.012	0.006	67.385	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	PHE	0	0.018	-0.001	61.052	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.808	0.889	65.678	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.893	-0.921	68.235	0.006	0.006	0.000	0.000	0.000	0.000
243	A	252	ILE	0	-0.039	0.002	61.344	0.001	0.001	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.834	0.896	64.424	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.810	-0.907	60.418	0.006	0.006	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.119	-0.051	59.809	0.001	0.001	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.845	-0.914	61.030	0.016	0.016	0.000	0.000	0.000	0.000
248	A	257	PHE	0	0.038	0.031	55.247	0.000	0.000	0.000	0.000	0.000	0.000
249	A	258	GLU	-1	-0.878	-0.942	53.645	0.017	0.017	0.000	0.000	0.000	0.000
250	A	259	THR	0	0.010	0.008	57.544	0.000	0.000	0.000	0.000	0.000	0.000
251	A	260	ASP	-1	-0.771	-0.865	60.764	0.011	0.011	0.000	0.000	0.000	0.000
252	A	261	CYS	0	-0.030	0.005	56.732	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.842	0.911	55.935	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	263	ILE	0	0.020	0.012	60.038	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	264	PHE	0	0.000	0.000	60.989	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	265	LEU	0	0.015	0.004	57.145	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	266	ASN	0	-0.002	-0.008	61.304	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.036	-0.010	63.274	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.021	-0.011	63.056	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	ASN	0	-0.045	-0.047	59.163	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.017	-0.001	63.262	0.000	0.000	0.000	0.000	0.000	0.000
262	A	271	ILE	0	-0.043	-0.026	66.628	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	LEU	0	-0.012	0.000	63.471	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.030	0.023	67.263	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.935	-0.980	65.770	0.003	0.003	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.860	0.931	64.163	0.003	0.003	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.883	0.960	61.651	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	277	ARG	1	0.926	0.964	55.761	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.037	0.041	55.588	0.000	0.000	0.000	0.000	0.000	0.000
270	A	279	TYR	0	-0.021	-0.010	58.065	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	280	THR	0	-0.018	-0.020	58.608	0.000	0.000	0.000	0.000	0.000	0.000
272	A	281	PHE	0	-0.050	-0.034	59.609	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	282	PRO	0	0.074	0.063	60.007	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	CYS	0	-0.093	-0.050	57.942	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.011	-0.005	60.304	0.001	0.001	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.011	-0.020	57.414	0.000	0.000	0.000	0.000	0.000	0.000
277	A	286	ALA	0	0.064	0.021	53.380	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	287	PHE	0	-0.029	-0.007	51.615	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	LEU	0	-0.008	0.017	43.585	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	289	GLY	0	0.014	-0.006	47.803	0.004	0.004	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.905	0.953	46.890	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	291	TYR	0	-0.049	-0.031	44.249	0.001	0.001	0.000	0.000	0.000	0.000
283	A	292	GLU	-1	-0.822	-0.888	49.806	0.038	0.038	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.057	-0.029	47.860	0.004	0.004	0.000	0.000	0.000	0.000
285	A	294	GLN	0	-0.045	-0.027	50.757	0.000	0.000	0.000	0.000	0.000	0.000
286	A	295	ILE	0	0.076	0.035	53.287	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	PRO	0	-0.040	-0.021	53.598	0.001	0.001	0.000	0.000	0.000	0.000
288	A	297	SER	0	-0.028	-0.011	55.693	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	298	ASP	-1	-0.858	-0.912	58.530	0.023	0.023	0.000	0.000	0.000	0.000
290	A	299	GLU	-1	-0.969	-0.996	60.084	0.025	0.025	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.774	0.853	61.561	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	301	LEU	0	-0.036	-0.011	57.482	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	302	GLU	-1	-0.822	-0.908	62.089	0.017	0.017	0.000	0.000	0.000	0.000
294	A	303	GLU	-1	-0.882	-0.958	62.551	0.021	0.021	0.000	0.000	0.000	0.000
295	A	304	PHE	0	-0.069	-0.019	54.117	0.001	0.001	0.000	0.000	0.000	0.000
296	A	305	TRP	0	-0.075	-0.061	57.934	0.000	0.000	0.000	0.000	0.000	0.000
297	A	306	ILE	0	-0.026	-0.012	54.147	0.002	0.002	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.784	-0.848	54.209	0.014	0.014	0.000	0.000	0.000	0.000
299	A	308	PHE	0	-0.004	-0.012	53.808	0.001	0.001	0.000	0.000	0.000	0.000
300	A	309	ASN	0	0.010	-0.002	50.967	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	310	LEU	0	-0.046	-0.037	52.662	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	311	GLY	0	-0.064	-0.019	52.967	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	312	SER	0	-0.020	-0.042	47.995	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	313	HIS	1	0.795	0.895	47.980	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	314	THR	0	0.008	0.005	46.709	0.002	0.002	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.019	0.016	49.370	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.020	0.005	49.421	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	PHE	0	0.039	0.016	49.353	0.000	0.000	0.000	0.000	0.000	0.000
309	A	318	TYR	0	0.059	0.031	50.305	0.000	0.000	0.000	0.000	0.000	0.000
310	A	319	ILE	0	-0.011	0.010	47.147	0.001	0.001	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.845	-0.931	44.550	0.052	0.052	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.051	0.033	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	331	VAL	0	-0.030	-0.014	45.670	0.003	0.003	0.000	0.000	0.000	0.000
314	A	332	THR	0	0.042	0.005	45.145	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	333	VAL	0	-0.039	-0.015	44.759	0.003	0.003	0.000	0.000	0.000	0.000
316	A	334	PRO	0	0.045	0.019	42.611	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	335	GLU	-1	-0.773	-0.884	45.042	0.006	0.006	0.000	0.000	0.000	0.000
318	A	336	GLU	-1	-0.831	-0.905	40.281	0.015	0.015	0.000	0.000	0.000	0.000
319	A	337	LYS	1	0.896	0.941	38.326	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	338	VAL	0	0.026	0.039	42.352	0.005	0.005	0.000	0.000	0.000	0.000
321	A	339	GLN	0	-0.040	-0.025	43.486	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	MET	0	-0.028	-0.015	45.354	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	341	TYR	0	-0.011	-0.038	49.193	0.002	0.002	0.000	0.000	0.000	0.000
324	A	342	ASN	0	-0.001	0.004	52.136	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	343	ILE	0	-0.009	-0.005	55.644	0.001	0.001	0.000	0.000	0.000	0.000
326	A	344	GLU	-1	-0.828	-0.894	58.083	0.027	0.027	0.000	0.000	0.000	0.000
327	A	345	VAL	0	0.007	-0.010	61.459	0.000	0.000	0.000	0.000	0.000	0.000
328	A	346	ARG	1	0.780	0.875	58.779	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	347	GLU	-1	-0.866	-0.917	63.761	0.029	0.029	0.000	0.000	0.000	0.000
330	A	348	SER	0	-0.013	-0.022	67.853	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	LYS	1	0.843	0.926	62.799	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	350	LYS	1	0.820	0.900	62.361	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	351	LEU	0	-0.051	-0.013	56.229	0.001	0.001	0.000	0.000	0.000	0.000
334	A	352	LEU	0	-0.020	0.004	54.275	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	353	THR	0	0.037	0.007	52.305	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	LEU	0	0.023	0.011	48.993	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	355	THR	0	-0.007	0.001	45.858	0.004	0.004	0.000	0.000	0.000	0.000
338	A	356	LEU	0	0.040	0.019	42.949	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	357	LYS	1	0.773	0.861	40.005	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	358	ASN	0	-0.063	-0.034	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	359	ILE	0	-0.011	-0.011	37.627	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	360	VAL	0	0.015	0.019	38.403	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LYS	1	0.818	0.879	35.755	-0.094	-0.094	0.000	0.000	0.000	0.000
344	A	362	ILE	0	0.072	0.049	40.378	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	363	SER	0	0.007	-0.001	43.441	0.001	0.001	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.877	0.916	37.752	-0.091	-0.091	0.000	0.000	0.000	0.000
347	A	365	LYS	1	0.825	0.942	41.515	-0.049	-0.049	0.000	0.000	0.000	0.000
348	A	366	GLU	-1	-0.792	-0.905	37.215	0.094	0.094	0.000	0.000	0.000	0.000
349	A	367	GLY	0	0.015	0.005	42.081	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	368	LYS	1	0.855	0.922	41.110	-0.043	-0.043	0.000	0.000	0.000	0.000
351	A	369	GLU	-1	-0.940	-0.959	43.626	0.043	0.043	0.000	0.000	0.000	0.000
352	A	370	LEU	0	0.008	-0.001	46.350	0.003	0.003	0.000	0.000	0.000	0.000
353	A	371	LEU	0	-0.013	0.011	49.532	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	372	PHE	0	0.041	0.012	50.772	0.001	0.001	0.000	0.000	0.000	0.000
355	A	373	TYR	0	0.036	0.019	56.042	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	374	PHE	0	0.033	0.006	57.436	0.000	0.000	0.000	0.000	0.000	0.000
357	A	375	ASP	-1	-0.731	-0.843	62.402	0.017	0.017	0.000	0.000	0.000	0.000
358	A	376	GLU	-1	-0.840	-0.918	65.802	0.018	0.018	0.000	0.000	0.000	0.000
359	A	377	SER	0	-0.068	-0.048	67.494	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	378	LEU	0	0.011	0.019	63.603	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	GLU	-1	-0.850	-0.917	64.689	0.009	0.009	0.000	0.000	0.000	0.000
362	A	380	ILE	0	0.020	0.011	58.848	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	THR	0	0.029	0.014	59.658	0.000	0.000	0.000	0.000	0.000	0.000
364	A	382	ASN	0	-0.050	-0.041	60.600	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	383	VAL	0	-0.018	-0.003	58.050	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	384	THR	0	0.027	0.010	54.364	0.000	0.000	0.000	0.000	0.000	0.000
367	A	385	LYS	1	0.821	0.901	54.929	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	386	LYS	1	0.850	0.937	55.952	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	387	VAL	0	-0.049	-0.022	52.301	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	388	PHE	0	0.000	0.001	48.705	0.000	0.000	0.000	0.000	0.000	0.000
371	A	389	GLY	0	0.036	0.016	51.254	0.001	0.001	0.000	0.000	0.000	0.000
372	A	390	GLY	0	-0.034	-0.022	51.387	0.000	0.000	0.000	0.000	0.000	0.000
373	A	391	LEU	0	-0.044	-0.010	47.531	0.001	0.001	0.000	0.000	0.000	0.000
374	A	392	GLU	-1	-0.767	-0.826	51.402	0.014	0.014	0.000	0.000	0.000	0.000
375	A	393	HIS	0	-0.015	-0.015	53.320	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	394	HIS	0	-0.064	-0.037	55.392	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:1:MET)