FMO DATABASE

FMODB ID: 536RZ

Calculation Name: 1ZCD-A-Xray372

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: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5775605.475157
FMO2-HF: Nuclear repulsion	5637694.426765
FMO2-HF: Total energy	-137911.048392
FMO2-MP2: Total energy	-138316.316832

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:9:SER)

Summations of interaction energy for fragment #1(A:9:SER)

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.
-9.737	-9.744	8.887	-4.526	-4.354	-0.04

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.030

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	11	ASP	-1	-0.814	-0.903	1.901	-11.433	-11.783	8.890	-4.468	-4.072	-0.040
4	A	12	ALA	0	0.045	0.024	4.324	0.083	0.281	-0.001	-0.033	-0.164	0.000
5	A	13	SER	0	-0.069	-0.009	5.971	-0.072	-0.072	0.000	0.000	0.000	0.000
6	A	14	GLY	0	0.088	0.042	7.833	0.175	0.175	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.030	0.009	9.190	0.139	0.139	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.006	-0.012	9.897	0.074	0.074	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.012	0.002	12.160	0.038	0.038	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.006	0.020	13.618	0.041	0.041	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.013	-0.009	14.993	0.034	0.034	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.005	-0.001	15.364	0.022	0.022	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.015	0.014	18.121	0.018	0.018	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.028	0.007	19.752	0.015	0.015	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.005	-0.003	20.720	0.015	0.015	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.003	-0.009	21.896	0.010	0.010	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.022	0.033	24.057	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	MET	0	-0.015	0.000	24.219	0.012	0.012	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.020	-0.004	25.653	0.008	0.008	0.000	0.000	0.000	0.000
20	A	28	MET	0	-0.049	-0.024	28.183	0.006	0.006	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.068	0.043	30.033	0.004	0.004	0.000	0.000	0.000	0.000
22	A	30	ASN	0	-0.003	-0.016	30.875	0.010	0.010	0.000	0.000	0.000	0.000
23	A	31	SER	0	-0.042	-0.017	32.773	0.007	0.007	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.034	0.025	34.574	0.004	0.004	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.040	-0.036	36.418	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.007	-0.008	32.540	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.056	-0.015	34.665	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.042	0.027	35.644	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	37	TRP	0	0.024	0.005	31.285	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	38	TYR	0	-0.033	-0.038	27.546	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	39	HIS	0	-0.025	-0.025	33.622	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.910	-0.945	35.476	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	41	PHE	0	0.009	0.000	30.723	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.024	0.005	29.690	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.932	-0.974	33.635	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.003	0.006	36.732	0.003	0.003	0.000	0.000	0.000	0.000
37	A	45	PRO	0	-0.014	-0.014	38.055	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.001	0.005	36.343	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.014	-0.002	39.232	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.027	-0.012	35.776	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.922	0.956	40.293	0.077	0.077	0.000	0.000	0.000	0.000
42	A	50	VAL	0	-0.017	0.000	38.686	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	51	GLY	0	0.011	0.003	42.025	0.002	0.002	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.003	-0.014	45.610	0.003	0.003	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.023	0.016	40.871	0.002	0.002	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.856	-0.943	43.511	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.003	-0.004	38.048	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.032	-0.032	40.533	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.851	0.932	34.473	0.122	0.122	0.000	0.000	0.000	0.000
50	A	58	ASN	0	0.017	-0.006	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.013	0.015	31.586	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.033	0.009	29.029	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.015	-0.001	30.487	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	62	TRP	0	-0.037	-0.031	31.753	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	63	ILE	0	-0.021	-0.006	26.528	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	64	ASN	0	0.025	0.001	26.633	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.796	-0.894	26.789	-0.154	-0.154	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.015	0.005	27.537	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.033	-0.020	22.474	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	68	MET	0	0.036	0.020	20.650	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.016	0.028	23.403	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.038	-0.026	20.485	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	71	PHE	0	0.005	-0.009	15.574	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.056	-0.011	19.285	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.023	0.007	21.366	0.005	0.005	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.028	-0.013	13.812	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.017	0.014	17.979	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.020	0.013	19.204	0.015	0.015	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.104	-0.042	18.985	0.017	0.017	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.765	-0.851	14.134	-0.627	-0.627	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.023	0.012	17.782	0.018	0.018	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.801	0.895	20.530	0.244	0.244	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.682	0.781	14.279	0.589	0.589	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.752	-0.853	16.624	-0.386	-0.386	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.001	-0.001	19.744	0.027	0.027	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.041	-0.022	23.126	0.024	0.024	0.000	0.000	0.000	0.000
77	A	85	GLN	0	-0.093	-0.055	20.730	0.038	0.038	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.008	0.021	18.653	0.008	0.008	0.000	0.000	0.000	0.000
79	A	87	SER	0	-0.040	-0.063	16.479	0.039	0.039	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.015	-0.013	19.186	0.026	0.026	0.000	0.000	0.000	0.000
81	A	89	ALA	0	-0.024	0.016	22.532	0.019	0.019	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.033	-0.027	24.744	0.020	0.020	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.064	0.011	26.467	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.896	0.948	25.277	0.093	0.093	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.041	0.042	21.746	0.024	0.024	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.029	0.019	23.387	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.009	0.010	25.014	0.000	0.000	0.000	0.000	0.000	0.000
88	A	96	PHE	0	0.023	0.015	21.407	0.004	0.004	0.000	0.000	0.000	0.000
89	A	97	PRO	0	0.034	0.001	20.456	0.008	0.008	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.032	0.020	22.632	0.001	0.001	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.036	-0.021	25.770	0.006	0.006	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.024	-0.015	23.306	0.008	0.008	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.045	0.024	22.911	0.006	0.006	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.053	-0.013	24.748	0.003	0.003	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.004	-0.006	27.854	0.008	0.008	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.018	-0.018	24.836	0.006	0.006	0.000	0.000	0.000	0.000
97	A	105	MET	0	0.030	0.005	25.658	0.002	0.002	0.000	0.000	0.000	0.000
98	A	106	ILE	0	-0.042	-0.013	27.755	0.004	0.004	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.017	-0.008	29.564	0.006	0.006	0.000	0.000	0.000	0.000
100	A	108	PRO	0	0.018	0.011	26.763	0.006	0.006	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.035	0.028	29.877	0.004	0.004	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.012	-0.009	32.222	0.004	0.004	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.031	-0.010	31.738	0.004	0.004	0.000	0.000	0.000	0.000
104	A	112	TYR	0	-0.041	-0.037	32.152	0.002	0.002	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.003	-0.008	34.544	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.035	-0.021	37.318	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.037	-0.018	36.814	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	ASN	0	-0.015	-0.043	36.858	0.006	0.006	0.000	0.000	0.000	0.000
109	A	117	TYR	0	-0.065	0.005	39.808	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.007	-0.005	42.388	0.001	0.001	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.870	-0.938	44.269	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	120	PRO	0	-0.009	-0.004	41.689	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.013	-0.002	38.096	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.001	0.000	37.873	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.877	0.933	37.995	0.061	0.061	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.725	-0.852	33.668	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.050	0.005	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	TRP	0	-0.066	-0.035	33.219	0.001	0.001	0.000	0.000	0.000	0.000
119	A	127	ALA	0	0.014	0.001	29.418	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	128	ILE	0	-0.009	0.020	28.073	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.042	-0.040	26.642	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.014	0.010	25.841	0.003	0.003	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.000	0.009	22.803	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.020	-0.018	18.613	0.010	0.010	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.775	-0.860	15.527	-0.297	-0.297	0.000	0.000	0.000	0.000
126	A	134	ILE	0	0.047	0.015	13.374	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.011	0.000	11.399	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.003	-0.010	10.669	0.007	0.007	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.001	0.002	12.060	0.099	0.099	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.002	-0.012	8.380	0.082	0.082	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.010	0.009	7.436	0.125	0.125	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.001	-0.015	8.255	0.413	0.413	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.014	-0.003	9.646	0.147	0.147	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.037	-0.028	4.444	-0.095	0.004	-0.001	-0.024	-0.074	0.000
135	A	143	LEU	0	-0.038	0.005	6.110	0.919	0.919	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.015	-0.014	7.964	-0.278	-0.278	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.007	0.010	7.416	-0.177	-0.177	0.000	0.000	0.000	0.000
138	A	146	SER	0	0.007	-0.004	5.757	0.348	0.348	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.940	0.973	7.350	-0.501	-0.501	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.043	0.018	11.061	0.020	0.020	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.008	-0.008	8.326	-0.109	-0.109	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.007	0.004	7.244	0.005	0.005	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.038	0.029	10.373	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.013	-0.002	13.008	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.860	0.918	4.598	0.551	0.597	-0.001	-0.001	-0.044	0.000
146	A	154	ILE	0	0.011	0.013	11.139	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.014	0.010	13.096	0.021	0.021	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.023	0.004	12.390	0.011	0.011	0.000	0.000	0.000	0.000
149	A	157	MET	0	-0.030	-0.010	11.980	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.018	0.009	14.504	0.012	0.012	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.063	-0.016	17.986	0.024	0.024	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.065	0.036	16.385	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.009	-0.003	16.064	0.006	0.006	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.038	-0.021	19.543	0.016	0.016	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.827	-0.924	21.738	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.814	-0.911	19.388	-0.220	-0.220	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.050	-0.037	22.605	0.009	0.009	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.022	0.025	24.368	0.012	0.012	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.033	0.011	26.286	0.011	0.011	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.025	-0.012	25.302	0.009	0.009	0.000	0.000	0.000	0.000
161	A	169	ILE	0	-0.018	-0.014	28.198	0.008	0.008	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.007	-0.009	30.421	0.009	0.009	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.030	0.011	29.718	0.008	0.008	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.030	-0.022	32.280	0.006	0.006	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.048	-0.023	34.096	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	PHE	0	-0.039	-0.012	35.838	0.007	0.007	0.000	0.000	0.000	0.000
167	A	175	TYR	0	0.005	0.007	37.157	0.006	0.006	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.001	-0.005	38.785	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	ASN	0	-0.041	-0.024	39.203	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.786	-0.861	40.219	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.015	0.003	41.767	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.004	-0.017	42.861	0.005	0.005	0.000	0.000	0.000	0.000
173	A	181	MET	0	0.035	0.018	44.153	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.013	0.004	45.727	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	183	SER	0	0.007	0.006	40.566	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	LEU	0	0.032	0.011	40.200	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.026	0.024	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.014	-0.022	39.641	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.020	0.003	37.338	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.001	0.005	37.888	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.009	-0.004	39.955	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.001	0.011	35.956	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	ILE	0	0.015	-0.005	33.523	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.014	0.015	35.891	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	VAL	0	-0.014	-0.010	35.882	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.029	-0.019	30.765	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	195	ALA	0	0.011	0.008	33.407	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.023	0.005	35.462	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.020	0.001	32.142	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.074	-0.047	29.760	0.005	0.005	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.003	0.009	32.804	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.057	-0.026	35.950	0.006	0.006	0.000	0.000	0.000	0.000
193	A	201	GLY	0	-0.005	0.007	32.844	0.002	0.002	0.000	0.000	0.000	0.000
194	A	202	ALA	0	0.015	0.008	32.195	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.955	0.982	27.143	0.133	0.133	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.947	0.976	27.114	0.149	0.149	0.000	0.000	0.000	0.000
197	A	205	THR	0	0.057	-0.002	23.172	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.021	0.003	26.497	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	207	VAL	0	0.029	0.009	27.750	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	TYR	0	0.024	-0.007	27.557	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	ILE	0	0.031	0.023	24.175	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	LEU	0	-0.019	0.000	28.041	0.005	0.005	0.000	0.000	0.000	0.000
203	A	211	VAL	0	0.011	-0.002	31.548	0.006	0.006	0.000	0.000	0.000	0.000
204	A	212	GLY	0	0.039	0.013	29.630	0.005	0.005	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.023	0.012	30.219	0.003	0.003	0.000	0.000	0.000	0.000
206	A	214	VAL	0	-0.003	0.016	31.645	0.008	0.008	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.018	-0.012	31.731	0.006	0.006	0.000	0.000	0.000	0.000
208	A	216	TRP	0	-0.057	-0.047	29.265	0.009	0.009	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.016	-0.032	32.755	0.005	0.005	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.061	-0.012	35.804	0.007	0.007	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.004	-0.008	33.898	0.007	0.007	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.005	0.019	33.264	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.826	0.904	35.835	0.079	0.079	0.000	0.000	0.000	0.000
214	A	222	SER	0	-0.011	-0.025	35.841	0.005	0.005	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.130	0.067	32.136	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.012	0.016	29.829	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	225	HIS	0	0.027	0.030	30.350	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.016	0.006	31.369	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.020	-0.027	25.378	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.007	-0.008	26.763	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.010	0.009	28.621	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.019	0.015	25.402	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.022	0.009	24.078	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.000	-0.002	25.463	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.019	0.012	25.709	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.011	-0.007	23.441	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	235	PHE	0	0.024	0.006	24.209	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	236	PHE	0	0.012	0.032	26.504	0.010	0.010	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.026	0.014	23.693	0.011	0.011	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.022	-0.009	25.603	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.062	0.032	20.776	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.956	0.979	23.329	0.162	0.162	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.753	-0.863	20.799	-0.253	-0.253	0.000	0.000	0.000	0.000
234	A	242	LYS	1	0.948	0.969	24.710	0.116	0.116	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.009	-0.009	26.697	0.017	0.017	0.000	0.000	0.000	0.000
236	A	244	GLY	0	0.033	0.038	25.982	0.007	0.007	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.872	0.916	18.303	0.213	0.213	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.030	-0.027	20.459	0.003	0.003	0.000	0.000	0.000	0.000
239	A	247	PRO	0	-0.028	-0.015	20.796	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.064	0.035	21.160	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.937	0.958	16.005	0.292	0.292	0.000	0.000	0.000	0.000
242	A	250	ARG	1	0.902	0.940	16.287	0.285	0.285	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.031	0.001	17.557	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	252	GLU	-1	-0.797	-0.894	14.475	-0.597	-0.597	0.000	0.000	0.000	0.000
245	A	253	HIS	0	0.018	-0.003	9.367	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	254	VAL	0	-0.061	-0.030	12.327	-0.076	-0.076	0.000	0.000	0.000	0.000
247	A	255	LEU	0	0.000	0.000	14.864	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	256	HIS	0	0.041	0.027	8.021	0.024	0.024	0.000	0.000	0.000	0.000
249	A	257	PRO	0	0.028	0.017	9.929	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	258	TRP	0	0.022	0.005	11.437	0.073	0.073	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.006	-0.014	14.024	0.063	0.063	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.004	0.001	10.320	0.054	0.054	0.000	0.000	0.000	0.000
253	A	261	TYR	0	-0.031	-0.032	8.044	-0.139	-0.139	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.020	0.003	13.793	0.079	0.079	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.022	-0.008	17.512	0.041	0.041	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.037	0.026	15.657	0.039	0.039	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.019	-0.002	15.280	0.052	0.052	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.002	0.007	17.982	0.043	0.043	0.000	0.000	0.000	0.000
259	A	267	PHE	0	0.027	0.014	20.836	0.028	0.028	0.000	0.000	0.000	0.000
260	A	268	ALA	0	0.020	0.005	19.562	0.027	0.027	0.000	0.000	0.000	0.000
261	A	269	PHE	0	-0.035	-0.017	21.564	0.025	0.025	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.020	0.025	23.637	0.019	0.019	0.000	0.000	0.000	0.000
263	A	271	ASN	0	-0.017	-0.013	24.799	0.022	0.022	0.000	0.000	0.000	0.000
264	A	272	ALA	0	-0.016	-0.018	22.986	0.013	0.013	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.012	0.022	25.087	0.011	0.011	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.067	-0.037	27.721	0.003	0.003	0.000	0.000	0.000	0.000
267	A	275	SER	0	0.054	0.041	29.984	0.004	0.004	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.030	-0.030	30.305	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	GLN	0	0.053	0.033	34.255	0.006	0.006	0.000	0.000	0.000	0.000
270	A	278	GLY	0	-0.025	-0.002	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	279	VAL	0	-0.030	-0.035	39.256	0.003	0.003	0.000	0.000	0.000	0.000
272	A	280	THR	0	0.021	0.005	36.343	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.045	-0.014	34.566	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	ASP	-1	-0.864	-0.924	37.247	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	283	GLY	0	0.027	0.006	35.390	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.002	0.004	36.344	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	THR	0	-0.025	-0.017	38.677	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.011	0.004	33.836	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	287	ILE	0	-0.022	-0.033	33.359	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.021	-0.008	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	PRO	0	-0.048	-0.021	37.923	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	290	LEU	0	0.066	0.033	38.667	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	GLY	0	0.035	-0.001	36.677	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	ILE	0	-0.013	-0.003	34.199	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	293	ILE	0	-0.061	0.003	32.544	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.041	0.029	32.859	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.009	0.007	33.312	0.002	0.002	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.031	-0.004	29.237	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.053	-0.027	28.744	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.009	-0.008	28.522	0.005	0.005	0.000	0.000	0.000	0.000
291	A	299	GLY	0	0.031	0.014	29.467	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.784	0.911	22.518	0.078	0.078	0.000	0.000	0.000	0.000
293	A	301	PRO	0	-0.013	0.009	24.767	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.003	-0.022	25.806	0.005	0.005	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.049	0.036	26.155	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.002	-0.003	23.303	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	305	SER	0	-0.057	-0.019	25.458	0.003	0.003	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.037	0.001	25.565	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	PHE	0	0.111	0.055	22.460	0.002	0.002	0.000	0.000	0.000	0.000
300	A	308	CYS	0	-0.070	-0.047	25.792	0.003	0.003	0.000	0.000	0.000	0.000
301	A	309	TRP	0	-0.009	0.009	28.123	0.006	0.006	0.000	0.000	0.000	0.000
302	A	310	LEU	0	-0.031	-0.014	28.868	0.000	0.000	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.021	0.007	24.969	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	312	LEU	0	-0.001	-0.012	26.875	0.003	0.003	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.955	0.988	28.795	0.045	0.045	0.000	0.000	0.000	0.000
306	A	314	LEU	0	0.006	0.016	26.945	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	315	LYS	1	0.841	0.933	30.319	0.007	0.007	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.039	-0.024	32.658	0.002	0.002	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.016	0.004	32.622	0.003	0.003	0.000	0.000	0.000	0.000
310	A	318	HIS	0	0.024	0.012	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.031	0.025	25.605	0.007	0.007	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.007	-0.003	23.030	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.872	-0.935	20.521	-0.091	-0.091	0.000	0.000	0.000	0.000
314	A	322	GLY	0	-0.022	-0.007	19.185	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.073	-0.034	17.200	0.020	0.020	0.000	0.000	0.000	0.000
316	A	324	THR	0	0.006	-0.011	17.066	0.020	0.020	0.000	0.000	0.000	0.000
317	A	325	TYR	0	0.034	0.010	19.820	0.016	0.016	0.000	0.000	0.000	0.000
318	A	326	GLN	0	0.057	0.018	22.482	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	GLN	0	0.012	0.000	16.799	0.025	0.025	0.000	0.000	0.000	0.000
320	A	328	ILE	0	0.009	0.007	18.783	0.003	0.003	0.000	0.000	0.000	0.000
321	A	329	MET	0	-0.015	-0.011	20.441	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	330	VAL	0	-0.019	-0.014	18.088	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.015	0.008	15.911	0.004	0.004	0.000	0.000	0.000	0.000
324	A	332	GLY	0	0.042	0.010	17.718	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	333	ILE	0	-0.018	0.009	19.793	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	334	LEU	0	-0.016	-0.004	13.523	0.002	0.002	0.000	0.000	0.000	0.000
327	A	335	CYS	0	-0.030	-0.009	17.375	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	336	GLY	0	0.064	0.054	19.231	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	337	ILE	0	-0.061	-0.040	14.851	0.005	0.005	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.056	0.010	19.024	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	339	PHE	0	-0.064	-0.021	17.160	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	340	THR	0	-0.023	-0.026	18.132	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	341	MET	0	0.014	0.027	18.833	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	342	SER	0	0.034	-0.001	21.607	0.012	0.012	0.000	0.000	0.000	0.000
335	A	343	ILE	0	-0.010	-0.008	22.962	0.009	0.009	0.000	0.000	0.000	0.000
336	A	344	PHE	0	0.011	0.010	24.044	0.005	0.005	0.000	0.000	0.000	0.000
337	A	345	ILE	0	0.033	0.023	25.448	0.008	0.008	0.000	0.000	0.000	0.000
338	A	346	ALA	0	0.015	-0.003	27.860	0.009	0.009	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.094	-0.064	28.638	0.004	0.004	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.036	-0.022	28.474	0.003	0.003	0.000	0.000	0.000	0.000
341	A	349	ALA	0	-0.039	-0.012	31.787	0.005	0.005	0.000	0.000	0.000	0.000
342	A	350	PHE	0	0.019	0.011	33.639	0.006	0.006	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.056	0.032	34.105	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.064	-0.035	34.707	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	VAL	0	-0.046	-0.027	37.981	0.005	0.005	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.846	-0.905	38.508	-0.054	-0.054	0.000	0.000	0.000	0.000
347	A	355	PRO	0	0.035	0.022	37.184	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	GLH	0	-0.026	-0.046	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.002	0.008	36.747	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	ILE	0	0.016	0.012	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	ASN	0	-0.030	-0.032	32.017	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	360	TRP	0	0.038	0.015	32.471	0.001	0.001	0.000	0.000	0.000	0.000
353	A	361	ALA	0	0.066	0.027	31.091	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.863	0.917	27.292	0.095	0.095	0.000	0.000	0.000	0.000
355	A	363	LEU	0	0.031	0.026	27.640	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.057	0.025	28.562	0.005	0.005	0.000	0.000	0.000	0.000
357	A	365	ILE	0	-0.049	-0.014	25.359	0.003	0.003	0.000	0.000	0.000	0.000
358	A	366	LEU	0	0.038	0.029	22.655	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.015	-0.002	23.997	0.009	0.009	0.000	0.000	0.000	0.000
360	A	368	GLY	0	0.057	0.034	25.560	0.012	0.012	0.000	0.000	0.000	0.000
361	A	369	SER	0	-0.001	0.002	20.366	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.016	0.004	20.872	0.016	0.016	0.000	0.000	0.000	0.000
363	A	371	SER	0	-0.056	-0.048	21.793	0.023	0.023	0.000	0.000	0.000	0.000
364	A	372	SER	0	0.000	-0.005	21.338	0.005	0.005	0.000	0.000	0.000	0.000
365	A	373	ALA	0	-0.033	-0.010	17.308	0.015	0.015	0.000	0.000	0.000	0.000
366	A	374	VAL	0	0.006	-0.004	17.754	0.038	0.038	0.000	0.000	0.000	0.000
367	A	375	ILE	0	0.025	0.025	19.615	0.024	0.024	0.000	0.000	0.000	0.000
368	A	376	GLY	0	0.040	0.020	18.911	0.001	0.001	0.000	0.000	0.000	0.000
369	A	377	TYR	0	-0.048	-0.042	12.055	-0.031	-0.031	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.053	-0.045	16.593	0.035	0.035	0.000	0.000	0.000	0.000
371	A	379	TRP	0	0.027	0.010	19.270	0.014	0.014	0.000	0.000	0.000	0.000
372	A	380	LEU	0	0.005	-0.003	13.932	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	ARG	1	0.949	0.979	14.507	-0.422	-0.422	0.000	0.000	0.000	0.000
374	A	382	VAL	0	-0.020	0.002	16.460	0.020	0.020	0.000	0.000	0.000	0.000
375	A	383	ARG	1	0.858	0.938	17.349	-0.181	-0.181	0.000	0.000	0.000	0.000
376	A	384	LEU	0	-0.014	0.006	13.895	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)