FMO DATABASE

FMODB ID: QV4JY

Calculation Name: 1ZMB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ZMB

Chain ID: A

ChEMBL ID:

UniProt ID: Q97LM8

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	284
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4179818.58855
FMO2-HF: Nuclear repulsion	4065057.393782
FMO2-HF: Total energy	-114761.194768
FMO2-MP2: Total energy	-115092.507855

3D Structure Molmil

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.
-18.557	-14.819	11.824	-6.686	-8.874	-0.023

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 : 0.031 / q_NPA : 0.020

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	LYS	1	0.934	0.975	2.244	-4.734	-6.210	9.548	-3.438	-4.634	0.017
4	A	4	SER	0	0.026	0.027	5.620	-0.495	-0.495	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.009	-0.010	8.819	0.327	0.327	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.015	0.015	12.383	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.058	-0.014	15.410	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.023	0.006	18.688	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.045	0.005	21.888	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.080	0.040	25.498	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.016	-0.036	26.955	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.004	-0.013	27.924	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	MET	0	-0.018	0.034	21.141	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.036	-0.025	23.233	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.007	0.000	24.495	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.809	0.863	26.126	0.058	0.058	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.023	0.032	28.354	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.022	0.015	29.432	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.058	0.005	27.104	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.047	-0.015	28.964	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.955	-0.986	31.253	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.045	-0.016	26.304	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.012	0.013	25.773	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.026	0.001	21.755	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.027	0.021	17.824	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.020	-0.022	18.304	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.037	0.011	12.711	-0.112	-0.112	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.852	-0.951	11.203	-0.797	-0.797	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.799	0.875	7.704	1.622	1.622	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.017	0.004	9.129	-0.266	-0.266	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.000	-0.011	9.012	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.076	-0.008	12.136	0.084	0.084	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.035	0.031	12.881	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.864	0.931	14.861	0.264	0.264	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.054	-0.057	17.341	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.072	0.049	16.328	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.984	1.002	12.844	0.191	0.191	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.025	-0.003	8.391	-0.076	-0.076	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.021	0.009	11.879	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.018	0.003	13.589	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.025	0.015	14.297	0.113	0.113	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.012	-0.024	16.101	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.835	-0.920	19.819	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.007	-0.003	22.389	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.030	0.013	17.919	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.012	-0.012	20.662	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.013	-0.005	22.613	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.669	-0.797	25.325	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.796	0.893	27.394	0.046	0.046	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.004	0.009	29.721	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.001	-0.012	31.854	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.062	-0.024	26.573	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.008	-0.007	27.684	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.099	-0.038	24.451	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.015	0.006	21.587	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.010	0.012	19.796	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.013	-0.010	17.027	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.018	0.016	16.832	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.030	-0.034	17.610	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.021	0.014	12.799	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.038	0.013	13.146	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.858	-0.943	13.258	-0.530	-0.530	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.027	-0.006	15.287	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	TRP	0	0.022	0.011	5.583	0.069	0.069	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.052	-0.047	10.488	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.003	0.010	11.571	-0.089	-0.089	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.870	0.944	12.712	0.197	0.197	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.009	0.004	7.347	0.338	0.338	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.017	8.581	-0.364	-0.364	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.958	-0.960	5.451	-0.787	-0.787	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.896	-0.929	2.279	-16.827	-12.376	2.269	-3.100	-3.619	-0.040
72	A	72	ILE	0	-0.018	-0.006	3.956	2.065	2.450	0.000	-0.084	-0.301	0.000
73	A	73	ILE	0	-0.044	-0.001	5.891	-0.281	-0.281	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.029	0.000	8.369	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.037	10.037	0.250	0.250	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.039	0.004	11.734	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.051	-0.027	15.276	0.037	0.037	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.018	0.025	19.073	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	0.012	21.218	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.778	-0.895	24.061	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.021	-0.021	27.654	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.063	-0.044	30.557	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.035	0.041	29.177	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.032	-0.002	31.772	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.025	-0.022	29.482	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.884	-0.952	31.396	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.947	-0.966	31.720	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.079	-0.051	23.555	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.002	0.011	27.983	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.036	0.013	27.269	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.935	-0.963	27.918	0.052	0.052	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.072	0.047	30.025	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.019	-0.033	28.512	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.037	0.011	26.331	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.035	0.038	23.473	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.844	0.894	23.212	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.025	0.002	22.538	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.087	0.035	20.322	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.026	-0.003	18.612	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.022	-0.019	17.927	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.932	-0.954	17.402	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.001	-0.014	14.329	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.927	0.944	13.164	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.002	0.003	13.496	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.007	0.007	11.239	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.061	-0.011	8.809	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.990	-0.969	9.077	0.151	0.151	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.062	-0.043	7.738	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.080	-0.058	4.724	-0.360	-0.340	-0.001	-0.013	-0.005	0.000
110	A	110	GLU	-1	-0.857	-0.923	4.546	1.578	1.936	0.008	-0.051	-0.315	0.000
111	A	111	LEU	0	-0.011	-0.004	6.027	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.021	-0.026	7.117	0.452	0.452	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.019	-0.002	9.205	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.035	-0.002	12.873	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.016	-0.010	15.306	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.032	0.020	18.528	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.054	-0.040	22.205	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.040	0.027	25.336	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.039	0.028	28.622	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.780	-0.879	31.358	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.091	-0.055	33.999	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.750	-0.876	34.240	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.035	35.901	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.015	-0.004	38.332	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.001	-0.020	41.709	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.024	-0.002	42.823	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.009	-0.004	38.710	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.108	0.036	37.145	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.884	0.933	37.478	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.037	-0.020	37.500	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.036	0.008	29.851	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.041	0.011	30.781	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.932	0.962	31.189	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.817	0.908	32.077	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.068	0.034	25.783	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.021	0.000	26.922	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.013	0.008	26.916	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.011	0.012	24.497	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.013	-0.007	21.569	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.974	-0.982	22.120	0.157	0.157	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.021	-0.021	22.854	0.017	0.017	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.023	0.013	19.067	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.826	0.932	16.602	-0.319	-0.319	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.932	0.970	17.918	-0.153	-0.153	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.974	-0.986	19.308	0.158	0.158	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.076	-0.044	15.179	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.030	-0.006	13.861	0.053	0.053	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.018	0.018	12.105	0.071	0.071	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.003	-0.016	14.265	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.878	-0.948	13.871	0.523	0.523	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.016	0.022	11.313	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.052	-0.024	12.595	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.011	0.006	15.493	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.050	-0.027	16.500	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.007	-0.011	20.073	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.016	0.012	23.558	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.025	-0.013	25.676	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.041	-0.022	29.299	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.054	0.016	31.975	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.864	-0.952	33.693	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.048	-0.020	33.122	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.008	0.003	34.398	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.017	-0.004	38.681	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.798	0.911	40.729	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.835	-0.934	42.533	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.855	0.922	42.384	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.026	0.010	39.441	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.078	0.066	39.358	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.856	0.931	40.099	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	-0.001	42.654	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.035	0.003	38.051	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.011	-0.013	40.375	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.857	-0.922	40.711	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.045	0.021	36.118	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.036	-0.021	36.248	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.067	-0.043	37.522	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.064	0.046	32.839	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.065	0.046	32.599	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.904	0.965	32.745	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.951	-0.973	33.549	0.060	0.060	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.011	0.000	28.264	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.048	-0.031	28.820	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.914	0.964	29.579	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.036	0.007	24.557	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.011	-0.004	25.379	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.073	-0.051	25.780	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.873	-0.915	27.771	0.092	0.092	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.041	-0.019	24.856	0.015	0.015	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.849	-0.921	21.906	0.204	0.204	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.055	-0.023	17.822	0.046	0.046	0.000	0.000	0.000	0.000
191	A	191	CYS	0	0.009	0.026	19.246	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.021	0.004	18.145	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.032	0.009	22.646	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.002	-0.002	22.161	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.017	0.014	25.490	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.064	0.022	27.963	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.041	0.015	30.081	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.046	-0.021	31.705	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.073	-0.021	28.073	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.098	-0.110	32.259	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.009	-0.010	33.165	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.054	0.026	32.781	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.035	-0.005	36.308	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.827	-0.888	36.396	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.006	-0.012	38.942	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.034	-0.035	35.027	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.044	-0.008	31.939	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.003	0.011	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.717	-0.764	30.551	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.057	0.013	28.318	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.019	0.011	27.646	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.024	-0.031	28.132	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.024	0.005	24.685	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.832	0.906	22.939	0.189	0.189	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.935	0.980	23.336	0.058	0.058	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.022	-0.007	24.241	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.052	0.026	20.685	0.016	0.016	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.017	-0.008	19.501	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.755	0.873	20.349	0.041	0.041	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.042	0.009	18.583	0.021	0.021	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.004	0.006	12.406	0.037	0.037	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.941	-0.969	17.047	0.061	0.061	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.009	-0.014	19.653	0.025	0.025	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.022	-0.021	10.501	0.021	0.021	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.038	-0.017	12.287	0.055	0.055	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.057	-0.024	15.321	0.044	0.044	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.821	0.913	13.977	-0.482	-0.482	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.933	0.974	18.762	-0.087	-0.087	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.053	0.039	22.420	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.065	-0.025	22.983	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.014	0.001	25.968	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.924	-0.964	29.060	0.022	0.022	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.066	-0.028	28.373	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.042	0.014	22.641	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.040	0.013	27.345	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.037	-0.020	25.457	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.725	-0.861	26.089	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.024	-0.008	26.414	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.893	-0.956	27.454	-0.130	-0.130	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.025	-0.009	22.083	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.036	-0.014	22.644	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.009	-0.012	23.927	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.029	-0.008	22.725	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.036	0.025	19.022	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.058	-0.023	20.881	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.019	-0.003	23.510	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.849	0.925	16.277	0.499	0.499	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.021	-0.010	20.939	0.013	0.013	0.000	0.000	0.000	0.000
249	A	249	HIS	0	0.002	-0.004	18.771	-0.059	-0.059	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.006	0.014	14.663	0.067	0.067	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.993	0.988	17.747	0.289	0.289	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.028	-0.003	15.484	0.034	0.034	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.709	-0.827	15.073	-0.567	-0.567	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.939	0.969	18.123	0.296	0.296	0.000	0.000	0.000	0.000
255	A	255	ILE	0	0.023	0.010	20.475	0.030	0.030	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.023	0.009	18.713	0.021	0.021	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.005	-0.008	20.866	0.024	0.024	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.967	0.993	23.480	0.201	0.201	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.034	-0.040	22.910	0.020	0.020	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.053	-0.013	23.524	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.895	-0.952	25.410	-0.158	-0.158	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.026	-0.015	28.423	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.015	0.004	26.790	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.066	-0.036	27.609	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.027	-0.012	30.688	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.878	0.941	29.628	0.152	0.152	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.013	0.021	30.211	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.026	0.012	34.309	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.061	0.021	31.269	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.893	-0.945	33.586	-0.094	-0.094	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.948	-0.980	34.176	-0.109	-0.109	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.012	-0.002	26.211	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	THR	0	0.023	0.004	29.983	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.058	-0.032	31.088	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.905	-0.973	29.255	-0.151	-0.151	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.005	0.004	25.411	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.031	-0.010	27.188	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.895	0.956	29.638	0.142	0.142	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.022	-0.003	23.314	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.082	-0.038	25.323	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.034	-0.037	26.359	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-1.005	-0.987	26.542	-0.172	-0.172	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.057	-0.009	26.962	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.933	-0.963	22.466	-0.238	-0.238	0.000	0.000	0.000	0.000

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