FMO DATABASE

FMODB ID: MMKQZ

Calculation Name: 1ZCD-A-Xray316

Preferred Name: Na(+)/H(+) antiporter nhaA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZCD

Chain ID: A

ChEMBL ID: CHEMBL5478

UniProt ID: P13738

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	378
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5798751.461347
FMO2-HF: Nuclear repulsion	5660677.419946
FMO2-HF: Total energy	-138074.041401
FMO2-MP2: Total energy	-138481.303514

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:8:ACE )

Summations of interaction energy for fragment #1(A:8:ACE )

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.
-5.191	-2.123	0.157	-1.503	-1.723	-0.007

Interaction energy analysis for fragmet #1(A:8:ACE )

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	10	SER	0	0.009	0.009	3.860	0.793	1.663	-0.005	-0.388	-0.478	-0.001
4	A	11	ASP	-1	-0.935	-0.959	3.361	-1.023	0.124	0.052	-0.696	-0.502	-0.005
5	A	12	ALA	0	0.004	-0.011	4.620	0.245	0.317	0.000	-0.005	-0.067	0.000
6	A	13	SER	0	-0.061	-0.016	6.500	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	14	GLY	0	0.048	0.017	8.915	0.029	0.029	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.071	0.015	9.978	0.020	0.020	0.000	0.000	0.000	0.000
9	A	16	ILE	0	0.017	0.004	10.580	0.007	0.007	0.000	0.000	0.000	0.000
10	A	17	ILE	0	0.009	0.022	12.817	0.004	0.004	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.010	0.017	14.299	0.007	0.007	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.006	-0.008	15.097	0.001	0.001	0.000	0.000	0.000	0.000
13	A	20	ILE	0	-0.010	-0.005	16.769	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.008	0.021	18.907	0.000	0.000	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.037	0.010	20.279	0.002	0.002	0.000	0.000	0.000	0.000
16	A	23	ILE	0	-0.008	-0.003	20.600	0.001	0.001	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.006	-0.016	22.937	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.006	0.030	24.598	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	26	MET	0	0.025	0.024	24.596	0.000	0.000	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.022	0.008	26.232	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	28	MET	0	-0.005	-0.012	29.008	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.052	0.034	30.438	0.000	0.000	0.000	0.000	0.000	0.000
23	A	30	ASN	0	0.014	-0.033	31.196	0.003	0.003	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.010	0.018	33.216	0.000	0.000	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.004	0.012	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.044	-0.028	36.786	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	34	THR	0	-0.044	-0.056	33.484	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	35	SER	0	-0.078	-0.017	35.187	0.000	0.000	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.059	0.039	36.126	0.002	0.002	0.000	0.000	0.000	0.000
30	A	37	TRP	0	0.046	0.012	32.578	0.000	0.000	0.000	0.000	0.000	0.000
31	A	38	TYR	0	-0.029	-0.029	28.647	0.001	0.001	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.028	-0.019	34.637	0.003	0.003	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.915	-0.925	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	41	PHE	0	0.041	-0.027	32.182	0.000	0.000	0.000	0.000	0.000	0.000
35	A	42	LEU	0	-0.097	-0.044	30.789	0.000	0.000	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.966	-0.988	34.824	0.013	0.013	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.031	0.052	37.862	0.000	0.000	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.056	-0.044	39.640	0.001	0.001	0.000	0.000	0.000	0.000
39	A	46	VAL	0	0.019	0.013	37.943	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.031	0.011	40.602	0.002	0.002	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.048	-0.008	37.264	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.977	0.973	41.530	0.006	0.006	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.036	-0.010	40.501	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	51	GLY	0	-0.003	-0.012	43.827	0.001	0.001	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.018	-0.008	47.483	0.000	0.000	0.000	0.000	0.000	0.000
46	A	53	LEU	0	-0.052	0.013	41.917	0.001	0.001	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.901	-0.963	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	55	ILE	0	-0.015	-0.007	39.260	0.002	0.002	0.000	0.000	0.000	0.000
49	A	56	ASN	0	0.019	-0.003	42.001	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.882	0.958	36.171	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	58	ASN	0	0.036	0.009	37.544	0.000	0.000	0.000	0.000	0.000	0.000
52	A	59	MET	0	-0.008	0.033	33.388	0.001	0.001	0.000	0.000	0.000	0.000
53	A	60	LEU	0	0.014	0.009	30.142	0.000	0.000	0.000	0.000	0.000	0.000
54	A	61	LEU	0	0.026	0.010	31.775	0.001	0.001	0.000	0.000	0.000	0.000
55	A	62	TRP	0	-0.024	-0.004	32.476	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	ILE	0	0.012	0.004	27.965	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	ASN	0	0.017	-0.013	27.653	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.852	-0.931	27.915	0.025	0.025	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.043	-0.027	28.739	0.000	0.000	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.044	-0.023	23.832	0.000	0.000	0.000	0.000	0.000	0.000
61	A	68	MET	0	0.036	0.012	21.476	0.005	0.005	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.028	0.038	24.411	0.006	0.006	0.000	0.000	0.000	0.000
63	A	70	VAL	0	-0.018	-0.016	21.499	0.002	0.002	0.000	0.000	0.000	0.000
64	A	71	PHE	0	-0.017	-0.013	16.733	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	72	PHE	0	0.074	-0.007	20.164	0.010	0.010	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.034	0.017	22.382	0.002	0.002	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.018	-0.018	15.251	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	75	VAL	0	0.013	0.026	18.429	0.009	0.009	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.004	-0.003	19.439	0.008	0.008	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.107	-0.047	19.551	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.805	-0.907	14.782	0.169	0.169	0.000	0.000	0.000	0.000
72	A	79	VAL	0	0.042	0.016	18.080	0.009	0.009	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.831	0.932	20.482	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.838	0.928	13.249	-0.169	-0.169	0.000	0.000	0.000	0.000
75	A	82	GLU	-1	-0.920	-0.972	15.444	0.226	0.226	0.000	0.000	0.000	0.000
76	A	83	LEU	0	0.030	0.028	19.302	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	MET	0	-0.074	-0.039	23.004	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	85	GLN	0	-0.143	-0.086	19.913	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	86	GLY	0	-0.011	-0.012	17.762	0.004	0.004	0.000	0.000	0.000	0.000
80	A	87	SER	0	0.031	-0.006	15.020	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.031	0.002	18.044	0.008	0.008	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.102	0.070	21.524	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	90	SER	0	-0.064	-0.043	24.073	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	91	LEU	0	0.025	0.001	25.376	0.010	0.010	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.898	0.934	25.322	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	93	GLN	0	0.047	0.035	20.042	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.032	0.032	21.658	0.016	0.016	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.014	-0.027	23.524	0.010	0.010	0.000	0.000	0.000	0.000
89	A	96	PHE	0	0.030	0.050	20.008	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.069	0.011	19.197	0.000	0.000	0.000	0.000	0.000	0.000
91	A	98	VAL	0	0.057	0.034	21.333	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	99	ILE	0	-0.032	-0.018	24.506	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	100	ALA	0	-0.080	-0.032	21.657	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.053	-0.002	21.864	0.005	0.005	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.078	-0.007	23.575	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	103	GLY	0	-0.007	-0.030	26.292	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.042	-0.072	23.909	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	105	MET	0	0.043	0.040	24.791	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	106	ILE	0	-0.070	-0.033	27.115	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.031	-0.006	28.611	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.034	0.016	26.133	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.064	0.038	29.055	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	110	LEU	0	-0.023	-0.006	31.822	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.086	-0.005	30.229	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	112	TYR	0	-0.009	0.043	31.755	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.012	-0.001	33.793	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.061	-0.026	36.327	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	115	PHE	0	-0.062	-0.014	34.793	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	ASN	0	-0.022	0.024	36.550	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	117	TYR	0	-0.015	0.009	39.340	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.008	-0.018	41.796	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.877	-0.939	43.254	0.031	0.031	0.000	0.000	0.000	0.000
113	A	120	PRO	0	0.026	0.002	42.120	0.002	0.002	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.068	-0.032	37.635	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	THR	0	0.036	0.040	37.402	0.004	0.004	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.875	0.925	37.511	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.767	-0.898	33.607	0.057	0.057	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.015	-0.038	32.817	0.005	0.005	0.000	0.000	0.000	0.000
119	A	126	TRP	0	-0.103	-0.060	32.008	0.002	0.002	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.013	-0.007	29.056	0.003	0.003	0.000	0.000	0.000	0.000
121	A	128	ILE	0	0.064	0.017	27.809	0.006	0.006	0.000	0.000	0.000	0.000
122	A	129	PRO	0	-0.101	-0.023	26.158	0.008	0.008	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.009	0.012	25.599	0.007	0.007	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.025	0.009	22.595	0.012	0.012	0.000	0.000	0.000	0.000
125	A	132	THR	0	-0.042	-0.008	18.070	0.019	0.019	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.712	-0.838	16.213	0.150	0.150	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.004	-0.014	13.506	0.043	0.043	0.000	0.000	0.000	0.000
128	A	135	ALA	0	-0.023	-0.003	12.181	0.058	0.058	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.017	-0.012	11.244	0.047	0.047	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.021	-0.011	11.562	0.067	0.067	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.003	-0.014	7.805	0.133	0.133	0.000	0.000	0.000	0.000
132	A	139	GLY	0	0.021	0.015	6.992	0.333	0.333	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.006	-0.006	7.331	0.083	0.083	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.017	-0.009	7.567	0.048	0.048	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.042	-0.030	3.011	0.400	0.635	0.069	-0.109	-0.195	0.000
136	A	143	LEU	0	-0.038	-0.001	3.812	-0.421	-0.128	0.004	-0.151	-0.145	-0.001
137	A	144	LEU	0	-0.045	-0.011	6.009	-0.274	-0.274	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.004	0.001	6.108	0.354	0.354	0.000	0.000	0.000	0.000
139	A	146	SER	0	0.008	-0.001	4.007	0.331	0.575	0.002	-0.069	-0.178	0.000
140	A	147	ARG	1	0.962	0.990	5.122	-0.477	-0.468	0.000	-0.003	-0.007	0.000
141	A	148	VAL	0	0.011	-0.008	8.771	0.037	0.037	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.014	-0.019	6.576	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.017	-0.012	5.897	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.039	0.035	8.848	-0.144	-0.144	0.000	0.000	0.000	0.000
145	A	152	LEU	0	0.007	0.018	10.792	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	153	LYS	1	0.996	0.984	3.456	-5.718	-5.520	0.035	-0.082	-0.151	0.000
147	A	154	ILE	0	-0.042	0.001	9.701	-0.080	-0.080	0.000	0.000	0.000	0.000
148	A	155	PHE	0	0.054	0.029	11.703	-0.074	-0.074	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.028	0.011	11.517	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	157	MET	0	-0.029	-0.024	10.859	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.036	0.020	14.048	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.036	-0.014	17.259	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.062	0.030	15.950	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	161	ILE	0	-0.011	0.024	16.318	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	162	ILE	0	-0.008	-0.005	19.356	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	163	ASP	-1	-0.819	-0.940	21.474	0.142	0.142	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.846	-0.930	19.729	0.140	0.140	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.087	-0.061	22.350	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.046	0.040	24.187	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.045	0.016	26.346	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	168	ILE	0	-0.018	-0.006	25.512	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	169	ILE	0	-0.013	-0.006	28.251	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.017	0.001	29.581	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	171	ILE	0	0.000	-0.027	30.367	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.026	-0.012	32.775	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.087	-0.041	34.362	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.027	-0.008	36.064	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	TYR	0	-0.019	0.004	37.392	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	176	THR	0	-0.006	0.012	39.067	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ASN	0	0.002	-0.042	39.831	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.875	-0.895	40.935	0.018	0.018	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.044	-0.033	42.716	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	SER	0	-0.007	-0.018	43.575	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	MET	0	0.022	0.010	44.977	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	ALA	0	0.033	0.005	46.122	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	SER	0	0.004	0.018	41.402	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.011	0.010	40.655	0.000	0.000	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.030	0.022	42.223	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	VAL	0	-0.013	-0.008	40.459	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.005	-0.013	38.043	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	ALA	0	0.041	0.006	38.403	0.001	0.001	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.058	0.025	40.429	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.028	-0.006	37.142	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	ILE	0	-0.007	-0.001	34.710	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.005	0.009	36.618	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.017	-0.013	36.919	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.032	-0.017	32.112	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.045	0.025	34.361	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	VAL	0	0.044	0.027	36.220	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.042	-0.014	34.408	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	198	ASN	0	-0.040	-0.033	30.991	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.003	0.008	34.091	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	CYS	0	-0.119	-0.065	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.012	0.013	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	ALA	0	-0.007	0.027	34.166	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	203	ARG	1	1.003	0.974	29.293	0.023	0.023	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.951	0.983	29.293	0.026	0.026	0.000	0.000	0.000	0.000
198	A	205	THR	0	0.025	-0.035	25.764	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.088	-0.014	28.648	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	VAL	0	0.062	0.016	30.482	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	TYR	0	0.015	-0.003	29.434	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.058	0.044	25.898	0.003	0.003	0.000	0.000	0.000	0.000
203	A	210	LEU	0	0.018	0.004	29.910	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	VAL	0	0.006	0.005	33.369	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	GLY	0	0.048	0.031	31.140	0.002	0.002	0.000	0.000	0.000	0.000
206	A	213	VAL	0	0.025	0.037	32.091	0.002	0.002	0.000	0.000	0.000	0.000
207	A	214	VAL	0	0.010	0.009	33.063	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.014	-0.015	32.624	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	TRP	0	-0.087	-0.050	30.422	0.000	0.000	0.000	0.000	0.000	0.000
210	A	217	THR	0	0.000	-0.028	33.778	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.064	-0.013	36.754	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.058	-0.023	34.429	0.000	0.000	0.000	0.000	0.000	0.000
213	A	220	LEU	0	0.003	0.017	34.459	0.002	0.002	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.941	0.962	36.945	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	222	SER	0	0.016	0.005	36.210	0.001	0.001	0.000	0.000	0.000	0.000
216	A	223	GLY	0	0.119	0.064	32.988	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.026	0.011	30.645	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	HIS	0	0.033	0.012	31.066	0.002	0.002	0.000	0.000	0.000	0.000
219	A	226	ALA	0	0.060	0.020	31.620	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	THR	0	-0.066	-0.038	26.186	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	LEU	0	0.037	0.007	27.513	0.001	0.001	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.001	0.018	28.965	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.033	0.024	26.143	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	231	VAL	0	0.013	0.004	24.137	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	232	ILE	0	0.014	-0.001	25.920	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	VAL	0	-0.027	-0.013	27.189	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	234	GLY	0	-0.041	-0.030	23.905	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.049	0.026	24.278	0.004	0.004	0.000	0.000	0.000	0.000
229	A	236	PHE	0	-0.031	-0.020	26.702	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	237	ILE	0	-0.062	-0.022	24.975	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	238	PRO	0	-0.035	-0.017	25.998	0.004	0.004	0.000	0.000	0.000	0.000
232	A	239	LEU	0	0.084	0.033	21.519	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	240	LYS	1	1.012	1.016	24.606	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.938	-0.959	22.895	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	242	LYS	1	0.979	0.992	26.137	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	243	HIS	0	-0.031	-0.020	27.739	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.056	0.048	28.212	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	245	ARG	1	0.927	0.956	20.201	0.061	0.061	0.000	0.000	0.000	0.000
239	A	246	SER	0	-0.009	-0.042	22.060	0.004	0.004	0.000	0.000	0.000	0.000
240	A	247	PRO	0	-0.057	-0.020	22.964	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	248	ALA	0	0.091	0.046	22.098	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	249	LYS	1	1.013	1.009	17.567	0.027	0.027	0.000	0.000	0.000	0.000
243	A	250	ARG	1	0.921	0.973	18.077	0.045	0.045	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.017	-0.006	18.950	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.844	-0.940	15.581	0.058	0.058	0.000	0.000	0.000	0.000
246	A	253	HIS	0	0.005	-0.001	11.717	0.035	0.035	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.079	-0.047	15.294	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	255	LEU	0	-0.006	-0.006	17.709	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	256	HIS	0	0.041	0.033	9.756	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	257	PRO	0	0.039	0.028	13.128	0.004	0.004	0.000	0.000	0.000	0.000
251	A	258	TRP	0	0.022	-0.001	14.082	0.017	0.017	0.000	0.000	0.000	0.000
252	A	259	VAL	0	0.001	-0.001	14.896	0.007	0.007	0.000	0.000	0.000	0.000
253	A	260	ALA	0	0.065	0.022	12.174	0.013	0.013	0.000	0.000	0.000	0.000
254	A	261	TYR	0	-0.061	-0.030	10.691	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.001	0.002	15.821	0.005	0.005	0.000	0.000	0.000	0.000
256	A	263	ILE	0	-0.015	0.000	19.393	0.010	0.010	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.008	0.020	16.072	0.001	0.001	0.000	0.000	0.000	0.000
258	A	265	PRO	0	0.011	-0.008	16.745	0.008	0.008	0.000	0.000	0.000	0.000
259	A	266	LEU	0	0.016	0.007	19.225	0.003	0.003	0.000	0.000	0.000	0.000
260	A	267	PHE	0	-0.024	-0.027	21.695	0.004	0.004	0.000	0.000	0.000	0.000
261	A	268	ALA	0	-0.005	-0.005	20.504	0.005	0.005	0.000	0.000	0.000	0.000
262	A	269	PHE	0	-0.043	-0.019	22.541	0.001	0.001	0.000	0.000	0.000	0.000
263	A	270	ALA	0	0.014	0.012	24.729	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	ASN	0	0.009	0.012	25.952	0.003	0.003	0.000	0.000	0.000	0.000
265	A	272	ALA	0	-0.010	-0.013	23.517	0.004	0.004	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.007	0.020	25.630	0.001	0.001	0.000	0.000	0.000	0.000
267	A	274	VAL	0	-0.071	-0.042	27.658	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	SER	0	0.030	0.011	30.176	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.070	-0.034	30.142	0.002	0.002	0.000	0.000	0.000	0.000
270	A	277	GLN	0	0.038	0.010	33.794	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	GLY	0	0.024	0.042	36.512	0.001	0.001	0.000	0.000	0.000	0.000
272	A	279	VAL	0	-0.056	-0.051	38.881	0.000	0.000	0.000	0.000	0.000	0.000
273	A	280	THR	0	0.031	0.009	35.689	0.001	0.001	0.000	0.000	0.000	0.000
274	A	281	LEU	0	-0.062	-0.035	34.250	0.003	0.003	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-0.864	-0.931	36.254	0.028	0.028	0.000	0.000	0.000	0.000
276	A	283	GLY	0	0.060	0.016	34.661	0.002	0.002	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.007	0.002	35.675	0.002	0.002	0.000	0.000	0.000	0.000
278	A	285	THR	0	-0.008	0.013	37.496	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	SER	0	0.002	-0.014	32.764	0.001	0.001	0.000	0.000	0.000	0.000
280	A	287	ILE	0	-0.090	-0.047	32.113	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.016	0.000	34.747	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.046	-0.017	36.639	0.000	0.000	0.000	0.000	0.000	0.000
283	A	290	LEU	0	0.101	0.059	37.201	0.003	0.003	0.000	0.000	0.000	0.000
284	A	291	GLY	0	0.180	0.002	35.747	0.002	0.002	0.000	0.000	0.000	0.000
285	A	292	ILE	0	-0.071	-0.022	33.770	0.004	0.004	0.000	0.000	0.000	0.000
286	A	293	ILE	0	-0.075	-0.017	32.084	0.003	0.003	0.000	0.000	0.000	0.000
287	A	294	ALA	0	0.084	0.034	31.687	0.007	0.007	0.000	0.000	0.000	0.000
288	A	295	GLY	0	0.018	-0.001	31.841	0.005	0.005	0.000	0.000	0.000	0.000
289	A	296	LEU	0	-0.027	0.007	28.608	0.007	0.007	0.000	0.000	0.000	0.000
290	A	297	LEU	0	-0.113	-0.028	27.342	0.008	0.008	0.000	0.000	0.000	0.000
291	A	298	ILE	0	0.008	-0.031	27.705	0.007	0.007	0.000	0.000	0.000	0.000
292	A	299	GLY	0	-0.015	-0.014	28.144	0.007	0.007	0.000	0.000	0.000	0.000
293	A	300	LYS	1	0.837	0.954	21.352	-0.125	-0.125	0.000	0.000	0.000	0.000
294	A	301	PRO	0	-0.014	0.030	23.379	0.014	0.014	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.053	-0.042	24.452	0.007	0.007	0.000	0.000	0.000	0.000
296	A	303	GLY	0	0.063	0.042	25.357	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	304	ILE	0	-0.022	0.009	21.357	0.012	0.012	0.000	0.000	0.000	0.000
298	A	305	SER	0	-0.062	-0.038	23.782	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	LEU	0	0.007	0.104	24.576	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	307	PHE	0	0.149	0.098	21.370	0.001	0.001	0.000	0.000	0.000	0.000
301	A	308	CYS	0	-0.071	-0.007	23.702	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	TRP	0	-0.054	-0.051	26.068	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	310	LEU	0	-0.043	-0.017	27.010	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	311	ALA	0	0.012	0.002	23.001	0.000	0.000	0.000	0.000	0.000	0.000
305	A	312	LEU	0	0.018	-0.004	25.112	0.002	0.002	0.000	0.000	0.000	0.000
306	A	313	ARG	1	0.886	0.982	27.088	-0.099	-0.099	0.000	0.000	0.000	0.000
307	A	314	LEU	0	-0.004	-0.016	25.491	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	315	LYS	1	0.903	0.964	28.421	-0.109	-0.109	0.000	0.000	0.000	0.000
309	A	316	LEU	0	-0.008	-0.024	30.885	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.006	0.005	30.757	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	318	HIS	0	0.005	0.002	26.645	0.003	0.003	0.000	0.000	0.000	0.000
312	A	319	LEU	0	0.010	0.005	24.015	0.007	0.007	0.000	0.000	0.000	0.000
313	A	320	PRO	0	-0.003	-0.004	20.972	0.008	0.008	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.905	-0.947	18.169	0.207	0.207	0.000	0.000	0.000	0.000
315	A	322	GLY	0	-0.008	-0.006	17.340	0.028	0.028	0.000	0.000	0.000	0.000
316	A	323	THR	0	-0.028	-0.001	15.842	0.028	0.028	0.000	0.000	0.000	0.000
317	A	324	THR	0	0.032	0.006	14.365	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	325	TYR	0	0.031	0.013	17.381	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	326	GLN	0	0.026	0.005	20.234	0.016	0.016	0.000	0.000	0.000	0.000
320	A	327	GLN	0	-0.039	-0.015	14.057	0.038	0.038	0.000	0.000	0.000	0.000
321	A	328	ILE	0	0.047	0.016	16.340	0.048	0.048	0.000	0.000	0.000	0.000
322	A	329	MET	0	0.005	-0.009	18.227	0.004	0.004	0.000	0.000	0.000	0.000
323	A	330	VAL	0	-0.007	0.001	15.187	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	331	VAL	0	0.015	0.002	14.096	0.023	0.023	0.000	0.000	0.000	0.000
325	A	332	GLY	0	-0.003	-0.031	15.940	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	333	ILE	0	0.039	0.009	17.847	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	334	LEU	0	0.020	0.014	12.171	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	335	CYS	0	-0.102	-0.026	16.242	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.134	0.062	18.305	-0.025	-0.025	0.000	0.000	0.000	0.000
330	A	337	ILE	0	-0.093	-0.051	14.461	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	338	GLY	0	0.053	0.019	18.269	0.009	0.009	0.000	0.000	0.000	0.000
332	A	339	PHE	0	-0.052	-0.027	17.272	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	340	THR	0	0.001	-0.035	18.804	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	341	MET	0	0.044	0.022	19.163	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	342	SER	0	-0.015	0.001	21.762	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	343	ILE	0	0.002	-0.022	23.438	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	344	PHE	0	-0.015	-0.001	24.679	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	345	ILE	0	0.016	0.014	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	346	ALA	0	-0.035	-0.009	27.891	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	347	SER	0	-0.094	-0.063	29.441	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	348	LEU	0	-0.052	-0.027	28.545	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	349	ALA	0	-0.032	-0.001	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	350	PHE	0	0.007	-0.005	33.659	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	GLY	0	0.054	0.027	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	352	SER	0	-0.026	-0.013	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	353	VAL	0	-0.048	-0.031	38.466	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	354	ASP	-1	-0.873	-0.920	39.066	0.029	0.029	0.000	0.000	0.000	0.000
348	A	355	PRO	0	-0.003	0.004	37.479	0.003	0.003	0.000	0.000	0.000	0.000
349	A	356	GLH	0	-0.006	-0.032	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	357	LEU	0	-0.004	0.008	36.772	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	ILE	0	0.058	0.024	32.146	0.004	0.004	0.000	0.000	0.000	0.000
352	A	359	ASN	0	0.003	-0.005	32.264	0.001	0.001	0.000	0.000	0.000	0.000
353	A	360	TRP	0	0.030	0.011	32.534	0.002	0.002	0.000	0.000	0.000	0.000
354	A	361	ALA	0	0.085	0.033	30.762	0.004	0.004	0.000	0.000	0.000	0.000
355	A	362	LYS	1	0.876	0.944	27.325	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	363	LEU	0	0.068	0.038	27.301	0.006	0.006	0.000	0.000	0.000	0.000
357	A	364	GLY	0	0.083	0.047	27.737	0.006	0.006	0.000	0.000	0.000	0.000
358	A	365	ILE	0	-0.062	-0.034	25.191	0.009	0.009	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.006	-0.013	22.543	0.010	0.010	0.000	0.000	0.000	0.000
360	A	367	VAL	0	0.025	-0.007	23.458	0.008	0.008	0.000	0.000	0.000	0.000
361	A	368	GLY	0	-0.012	0.000	24.030	0.009	0.009	0.000	0.000	0.000	0.000
362	A	369	SER	0	-0.040	-0.039	19.729	0.018	0.018	0.000	0.000	0.000	0.000
363	A	370	ILE	0	0.064	0.021	19.529	0.020	0.020	0.000	0.000	0.000	0.000
364	A	371	SER	0	0.013	0.009	20.151	0.011	0.011	0.000	0.000	0.000	0.000
365	A	372	SER	0	-0.070	-0.040	19.911	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	373	ALA	0	-0.036	-0.010	16.063	0.026	0.026	0.000	0.000	0.000	0.000
367	A	374	VAL	0	0.030	-0.001	15.541	0.033	0.033	0.000	0.000	0.000	0.000
368	A	375	ILE	0	-0.025	-0.012	17.622	0.011	0.011	0.000	0.000	0.000	0.000
369	A	376	GLY	0	0.114	0.023	17.532	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	377	TYR	0	-0.100	-0.014	10.793	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	378	SER	0	-0.009	-0.007	14.396	0.023	0.023	0.000	0.000	0.000	0.000
372	A	379	TRP	0	0.055	0.006	16.663	0.007	0.007	0.000	0.000	0.000	0.000
373	A	380	LEU	0	-0.048	-0.030	11.599	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	381	ARG	1	1.001	1.010	12.766	-0.105	-0.105	0.000	0.000	0.000	0.000
375	A	382	VAL	0	0.006	-0.005	14.192	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	383	ARG	1	0.867	0.945	15.239	-0.245	-0.245	0.000	0.000	0.000	0.000
377	A	384	LEU	0	-0.022	-0.019	11.868	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	385	NME	0	0.032	0.044	13.342	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE )