FMO DATABASE

FMODB ID: K35K3

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	376
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5785295.026876
FMO2-HF: Nuclear repulsion	5647391.781393
FMO2-HF: Total energy	-137903.245483
FMO2-MP2: Total energy	-138309.999457

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.
-1.847	1.765	0.058	-1.646	-2.023	0.006

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 : -0.006 / q_NPA : -0.013

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	-0.926	-0.953	3.262	1.623	4.967	0.060	-1.619	-1.786	0.006
4	A	12	ALA	0	0.003	-0.011	4.603	-0.877	-0.685	-0.001	-0.017	-0.173	0.000
5	A	13	SER	0	-0.069	-0.020	5.944	-0.460	-0.460	0.000	0.000	0.000	0.000
6	A	14	GLY	0	0.048	0.017	7.412	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.073	0.016	9.655	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.018	0.004	10.286	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.006	0.021	11.867	0.003	0.003	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.010	0.017	13.704	0.008	0.008	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.005	-0.007	14.722	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.013	-0.006	15.606	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.007	0.020	18.231	0.002	0.002	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.039	0.010	19.895	0.004	0.004	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.008	-0.003	20.361	0.003	0.003	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.007	-0.016	22.127	0.000	0.000	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.009	0.031	24.068	0.000	0.000	0.000	0.000	0.000	0.000
18	A	26	MET	0	0.025	0.024	24.614	0.001	0.001	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.027	0.004	25.549	0.000	0.000	0.000	0.000	0.000	0.000
20	A	28	MET	0	-0.007	-0.013	28.082	0.000	0.000	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.054	0.033	29.948	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	ASN	0	0.022	-0.030	30.918	0.005	0.005	0.000	0.000	0.000	0.000
23	A	31	SER	0	-0.014	0.017	32.526	0.002	0.002	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.000	0.011	34.201	0.000	0.000	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.039	-0.027	35.759	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.045	-0.054	32.285	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.070	-0.015	34.598	0.000	0.000	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.052	0.036	35.506	0.002	0.002	0.000	0.000	0.000	0.000
29	A	37	TRP	0	0.046	0.013	31.158	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	TYR	0	-0.031	-0.030	28.146	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	HIS	0	-0.026	-0.018	33.702	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.917	-0.926	35.616	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	41	PHE	0	0.042	-0.026	30.972	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.093	-0.043	30.074	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.971	-0.991	33.983	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.028	0.053	37.196	0.000	0.000	0.000	0.000	0.000	0.000
37	A	45	PRO	0	-0.053	-0.043	38.577	0.000	0.000	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.018	0.012	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	47	GLN	0	0.031	0.012	39.248	0.003	0.003	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.048	-0.008	35.490	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.975	0.972	39.812	0.030	0.030	0.000	0.000	0.000	0.000
42	A	50	VAL	0	-0.037	-0.010	38.509	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	51	GLY	0	-0.003	-0.012	41.819	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.020	-0.007	45.413	0.000	0.000	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.053	0.013	40.346	0.002	0.002	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.901	-0.964	43.350	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.016	-0.006	38.079	0.002	0.002	0.000	0.000	0.000	0.000
48	A	56	ASN	0	0.019	-0.004	40.644	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.882	0.958	35.567	0.011	0.011	0.000	0.000	0.000	0.000
50	A	58	ASN	0	0.037	0.010	36.940	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.006	0.033	31.869	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.015	0.010	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.021	0.009	31.042	0.000	0.000	0.000	0.000	0.000	0.000
54	A	62	TRP	0	-0.022	-0.004	31.778	0.001	0.001	0.000	0.000	0.000	0.000
55	A	63	ILE	0	0.012	0.003	26.931	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	64	ASN	0	0.018	-0.012	27.022	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.856	-0.932	27.345	0.002	0.002	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.043	-0.027	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.043	-0.023	22.448	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	68	MET	0	0.043	0.014	21.339	0.006	0.006	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.021	0.036	24.045	0.009	0.009	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.013	-0.014	20.117	0.001	0.001	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.025	-0.015	16.867	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.079	-0.005	19.774	0.015	0.015	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.034	0.016	21.222	0.002	0.002	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.017	-0.017	14.353	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.012	0.025	18.552	0.012	0.012	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.000	-0.004	19.594	0.009	0.009	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.102	-0.046	18.895	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.804	-0.906	15.625	0.173	0.173	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.041	0.016	18.304	0.008	0.008	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.826	0.931	21.310	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.841	0.929	13.849	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.920	-0.972	17.137	0.232	0.232	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.030	0.027	20.477	0.001	0.001	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.075	-0.039	23.829	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	85	GLN	0	-0.143	-0.085	20.034	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.013	-0.011	19.046	0.005	0.005	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.032	-0.007	16.830	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.027	0.004	19.857	0.009	0.009	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.097	0.069	23.361	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.062	-0.041	25.750	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.025	0.000	27.295	0.010	0.010	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.898	0.933	27.317	-0.100	-0.100	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.049	0.036	21.888	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.030	0.032	23.737	0.015	0.015	0.000	0.000	0.000	0.000
87	A	95	ALA	0	-0.013	-0.027	25.670	0.009	0.009	0.000	0.000	0.000	0.000
88	A	96	PHE	0	0.029	0.050	22.324	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	97	PRO	0	0.071	0.013	21.415	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.058	0.033	23.542	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.034	-0.020	26.650	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.080	-0.033	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.055	0.002	23.876	0.005	0.005	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.079	-0.009	25.663	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.011	-0.030	28.426	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.044	-0.072	25.800	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	105	MET	0	0.043	0.038	26.590	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	ILE	0	-0.070	-0.031	28.838	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.031	-0.006	30.308	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	108	PRO	0	0.032	0.016	27.645	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.072	0.040	30.515	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.028	-0.008	33.225	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.086	-0.005	31.759	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	112	TYR	0	-0.007	0.045	33.027	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.014	-0.001	35.093	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.065	-0.029	37.599	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.060	-0.013	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	116	ASN	0	-0.012	0.028	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	117	TYR	0	-0.027	0.005	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.007	-0.018	42.909	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.874	-0.937	44.216	0.025	0.025	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.024	0.001	42.842	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.069	-0.031	38.453	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	THR	0	0.040	0.039	38.351	0.004	0.004	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.873	0.924	38.557	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.769	-0.898	34.527	0.050	0.050	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.012	-0.037	33.789	0.005	0.005	0.000	0.000	0.000	0.000
118	A	126	TRP	0	-0.104	-0.063	33.173	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.011	-0.006	30.203	0.003	0.003	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.062	0.016	28.636	0.007	0.007	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.099	-0.022	27.244	0.008	0.008	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.012	0.012	26.951	0.007	0.007	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.027	0.010	23.652	0.012	0.012	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.044	-0.009	19.348	0.020	0.020	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.711	-0.836	16.677	0.183	0.183	0.000	0.000	0.000	0.000
126	A	134	ILE	0	0.005	-0.014	14.621	0.054	0.054	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.024	-0.004	12.789	0.092	0.092	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.018	-0.011	11.692	0.103	0.103	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.028	-0.014	12.486	0.064	0.064	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.010	-0.012	9.377	0.075	0.075	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.022	0.016	8.130	0.367	0.367	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.001	-0.009	8.181	0.062	0.062	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.012	-0.008	9.590	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.037	-0.026	4.078	0.084	0.160	-0.001	-0.010	-0.064	0.000
135	A	143	LEU	0	-0.037	-0.001	5.209	-0.244	-0.244	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.050	-0.014	7.314	-0.153	-0.153	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.007	-0.002	7.576	0.109	0.109	0.000	0.000	0.000	0.000
138	A	146	SER	0	0.010	0.001	5.906	0.119	0.119	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.960	0.989	7.800	-0.460	-0.460	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.011	-0.008	11.489	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	149	PRO	0	-0.009	-0.017	9.018	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.019	-0.014	7.559	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.038	0.034	10.827	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.009	0.019	13.092	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	153	LYS	1	1.003	0.987	5.621	-2.661	-2.661	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.047	-0.002	11.990	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.051	0.028	13.788	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.033	0.013	13.384	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	157	MET	0	-0.032	-0.026	12.405	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.036	0.020	16.000	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.035	-0.013	19.331	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.059	0.028	17.619	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.009	0.024	17.531	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.005	-0.005	20.900	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.822	-0.941	23.145	0.135	0.135	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.844	-0.929	20.870	0.146	0.146	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.086	-0.060	23.404	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.043	0.039	25.433	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.044	0.016	27.674	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.014	-0.006	26.495	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	169	ILE	0	-0.014	-0.006	29.309	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.018	0.000	31.084	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.004	-0.026	31.342	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.030	-0.012	33.510	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.085	-0.041	35.328	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	174	PHE	0	-0.027	-0.008	37.291	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	TYR	0	-0.015	0.005	38.326	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.010	0.010	40.031	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	ASN	0	0.003	-0.041	40.298	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.880	-0.896	41.191	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.041	-0.032	42.661	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.006	-0.017	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	MET	0	0.022	0.010	44.585	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.033	0.005	45.684	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	SER	0	0.004	0.018	40.803	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	LEU	0	0.012	0.010	40.536	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.029	0.021	41.841	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.013	-0.008	39.397	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.010	-0.012	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	188	ALA	0	0.037	0.004	37.766	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.059	0.025	39.771	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.030	-0.006	36.013	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	ILE	0	-0.003	-0.001	34.236	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	ALA	0	-0.009	0.008	35.974	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	VAL	0	-0.017	-0.013	35.526	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.028	-0.016	31.129	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	ALA	0	0.043	0.025	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.046	0.027	35.442	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.043	-0.015	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.036	-0.032	30.168	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.008	0.006	32.979	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.118	-0.065	36.008	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.013	0.013	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	202	ALA	0	-0.006	0.027	32.387	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	203	ARG	1	1.005	0.976	27.321	0.076	0.076	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.949	0.982	27.144	0.081	0.081	0.000	0.000	0.000	0.000
197	A	205	THR	0	0.029	-0.034	23.389	0.003	0.003	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.092	-0.015	26.493	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	207	VAL	0	0.063	0.017	28.043	0.002	0.002	0.000	0.000	0.000	0.000
200	A	208	TYR	0	0.011	-0.005	27.681	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	ILE	0	0.060	0.044	24.107	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	LEU	0	0.017	0.005	28.058	0.004	0.004	0.000	0.000	0.000	0.000
203	A	211	VAL	0	0.003	0.003	31.380	0.003	0.003	0.000	0.000	0.000	0.000
204	A	212	GLY	0	0.052	0.031	29.776	0.004	0.004	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.026	0.038	30.323	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	VAL	0	0.008	0.008	31.500	0.003	0.003	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.004	-0.012	31.843	0.003	0.003	0.000	0.000	0.000	0.000
208	A	216	TRP	0	-0.097	-0.053	29.526	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	THR	0	0.001	-0.028	32.783	0.001	0.001	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.062	-0.013	35.557	0.002	0.002	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.056	-0.022	33.986	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.010	0.017	33.517	0.003	0.003	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.930	0.958	36.247	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	SER	0	0.018	0.007	36.454	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.117	0.064	32.903	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.029	0.011	31.032	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	HIS	0	0.033	0.012	31.316	0.002	0.002	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.063	0.021	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.069	-0.040	26.149	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.038	0.008	27.289	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.005	0.017	28.843	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.032	0.023	25.519	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.016	0.004	24.285	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.013	-0.001	25.769	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.026	-0.012	26.177	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.037	-0.028	23.299	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	235	PHE	0	0.042	0.023	23.799	0.003	0.003	0.000	0.000	0.000	0.000
228	A	236	PHE	0	-0.027	-0.019	26.419	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.062	-0.023	23.691	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.034	-0.017	25.060	0.004	0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.084	0.033	21.100	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	240	LYS	1	1.010	1.016	23.703	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.937	-0.959	21.393	-0.084	-0.084	0.000	0.000	0.000	0.000
234	A	242	LYS	1	0.978	0.991	24.947	0.026	0.026	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.031	-0.020	26.181	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	244	GLY	0	0.055	0.048	26.223	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.928	0.958	17.505	0.177	0.177	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.010	-0.042	20.579	0.010	0.010	0.000	0.000	0.000	0.000
239	A	247	PRO	0	-0.044	-0.015	21.029	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.080	0.042	21.064	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	249	LYS	1	1.010	1.007	16.277	0.135	0.135	0.000	0.000	0.000	0.000
242	A	250	ARG	1	0.924	0.974	16.231	0.145	0.145	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.021	-0.007	16.565	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	252	GLU	-1	-0.844	-0.940	14.428	0.016	0.016	0.000	0.000	0.000	0.000
245	A	253	HIS	0	0.006	-0.001	9.295	0.107	0.107	0.000	0.000	0.000	0.000
246	A	254	VAL	0	-0.079	-0.047	12.621	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.006	-0.006	14.904	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	256	HIS	0	0.044	0.034	8.769	-0.146	-0.146	0.000	0.000	0.000	0.000
249	A	257	PRO	0	0.037	0.027	10.379	0.025	0.025	0.000	0.000	0.000	0.000
250	A	258	TRP	0	0.019	-0.002	11.453	0.046	0.046	0.000	0.000	0.000	0.000
251	A	259	VAL	0	0.002	-0.001	13.740	0.016	0.016	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.069	0.023	11.018	0.026	0.026	0.000	0.000	0.000	0.000
253	A	261	TYR	0	-0.066	-0.031	7.728	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.001	0.004	13.783	0.009	0.009	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.017	-0.001	17.427	0.021	0.021	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.013	0.021	15.987	0.002	0.002	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.011	-0.008	15.336	0.013	0.013	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.012	0.006	18.257	0.007	0.007	0.000	0.000	0.000	0.000
259	A	267	PHE	0	-0.017	-0.024	21.176	0.008	0.008	0.000	0.000	0.000	0.000
260	A	268	ALA	0	-0.004	-0.005	20.262	0.009	0.009	0.000	0.000	0.000	0.000
261	A	269	PHE	0	-0.050	-0.022	22.218	0.003	0.003	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.015	0.011	24.007	0.001	0.001	0.000	0.000	0.000	0.000
263	A	271	ASN	0	0.011	0.013	25.707	0.006	0.006	0.000	0.000	0.000	0.000
264	A	272	ALA	0	-0.007	-0.010	23.459	0.006	0.006	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.005	0.019	25.557	0.003	0.003	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.074	-0.043	27.726	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	SER	0	0.027	0.011	30.174	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.063	-0.031	30.188	0.003	0.003	0.000	0.000	0.000	0.000
269	A	277	GLN	0	0.035	0.010	33.896	0.003	0.003	0.000	0.000	0.000	0.000
270	A	278	GLY	0	0.022	0.040	36.485	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	VAL	0	-0.055	-0.050	38.963	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	THR	0	0.032	0.008	35.882	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.061	-0.034	34.633	0.004	0.004	0.000	0.000	0.000	0.000
274	A	282	ASP	-1	-0.866	-0.931	36.742	0.025	0.025	0.000	0.000	0.000	0.000
275	A	283	GLY	0	0.059	0.015	35.346	0.002	0.002	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.008	0.001	36.404	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	THR	0	-0.009	0.012	38.335	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	SER	0	0.004	-0.013	33.519	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	ILE	0	-0.089	-0.046	33.123	0.001	0.001	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.016	0.000	35.704	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	PRO	0	-0.047	-0.018	37.466	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	LEU	0	0.102	0.060	38.174	0.003	0.003	0.000	0.000	0.000	0.000
283	A	291	GLY	0	0.179	0.004	36.850	0.002	0.002	0.000	0.000	0.000	0.000
284	A	292	ILE	0	-0.071	-0.026	34.524	0.004	0.004	0.000	0.000	0.000	0.000
285	A	293	ILE	0	-0.066	-0.014	32.905	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.076	0.032	32.678	0.007	0.007	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.018	0.000	33.014	0.005	0.005	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.031	0.004	29.537	0.007	0.007	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.108	-0.027	28.404	0.008	0.008	0.000	0.000	0.000	0.000
290	A	298	ILE	0	0.011	-0.029	28.887	0.007	0.007	0.000	0.000	0.000	0.000
291	A	299	GLY	0	-0.018	-0.016	29.562	0.007	0.007	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.839	0.953	22.348	-0.123	-0.123	0.000	0.000	0.000	0.000
293	A	301	PRO	0	-0.018	0.030	24.866	0.013	0.013	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.046	-0.040	25.925	0.007	0.007	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.059	0.040	26.921	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	304	ILE	0	-0.019	0.011	23.072	0.010	0.010	0.000	0.000	0.000	0.000
297	A	305	SER	0	-0.063	-0.040	25.551	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.004	0.104	26.484	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	307	PHE	0	0.154	0.101	23.122	0.000	0.000	0.000	0.000	0.000	0.000
300	A	308	CYS	0	-0.074	-0.010	25.667	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	TRP	0	-0.054	-0.051	28.082	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	310	LEU	0	-0.042	-0.015	29.112	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.010	0.002	25.307	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.020	-0.003	27.258	0.002	0.002	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.885	0.980	29.334	-0.094	-0.094	0.000	0.000	0.000	0.000
306	A	314	LEU	0	-0.005	-0.017	27.808	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	315	LYS	1	0.905	0.964	30.724	-0.108	-0.108	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.008	-0.025	33.189	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.008	0.006	33.026	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	318	HIS	0	0.005	0.003	28.893	0.002	0.002	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.006	0.004	26.147	0.006	0.006	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.000	-0.003	23.275	0.006	0.006	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.906	-0.947	20.338	0.194	0.194	0.000	0.000	0.000	0.000
314	A	322	GLY	0	-0.010	-0.007	19.471	0.023	0.023	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.026	-0.001	18.228	0.024	0.024	0.000	0.000	0.000	0.000
316	A	324	THR	0	0.031	0.007	16.977	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	325	TYR	0	0.032	0.014	19.995	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	326	GLN	0	0.024	0.005	22.620	0.012	0.012	0.000	0.000	0.000	0.000
319	A	327	GLN	0	-0.044	-0.018	16.381	0.024	0.024	0.000	0.000	0.000	0.000
320	A	328	ILE	0	0.054	0.019	18.493	0.033	0.033	0.000	0.000	0.000	0.000
321	A	329	MET	0	0.007	-0.008	20.313	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	VAL	0	-0.011	-0.001	17.121	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.022	0.006	16.141	0.018	0.018	0.000	0.000	0.000	0.000
324	A	332	GLY	0	-0.006	-0.032	17.891	0.000	0.000	0.000	0.000	0.000	0.000
325	A	333	ILE	0	0.039	0.009	19.621	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	334	LEU	0	0.024	0.015	13.846	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	335	CYS	0	-0.103	-0.028	17.804	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	GLY	0	0.128	0.059	19.800	-0.023	-0.023	0.000	0.000	0.000	0.000
329	A	337	ILE	0	-0.091	-0.050	15.478	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.063	0.025	19.191	0.014	0.014	0.000	0.000	0.000	0.000
331	A	339	PHE	0	-0.064	-0.034	17.616	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	340	THR	0	0.006	-0.033	19.111	-0.018	-0.018	0.000	0.000	0.000	0.000
333	A	341	MET	0	0.041	0.021	19.859	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	342	SER	0	-0.013	0.003	22.398	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	343	ILE	0	0.004	-0.022	23.637	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	344	PHE	0	-0.018	-0.002	24.978	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	345	ILE	0	0.015	0.012	26.301	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	346	ALA	0	-0.037	-0.009	28.575	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.096	-0.064	29.754	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.044	-0.024	29.197	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	349	ALA	0	-0.037	-0.003	32.714	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	350	PHE	0	0.010	-0.004	34.258	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.052	0.026	35.070	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.026	-0.013	35.716	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	353	VAL	0	-0.047	-0.030	38.789	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.872	-0.920	39.415	0.019	0.019	0.000	0.000	0.000	0.000
347	A	355	PRO	0	-0.002	0.003	37.629	0.003	0.003	0.000	0.000	0.000	0.000
348	A	356	GLH	0	-0.009	-0.031	38.684	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.002	0.009	37.322	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	ILE	0	0.056	0.023	32.392	0.004	0.004	0.000	0.000	0.000	0.000
351	A	359	ASN	0	0.004	-0.006	32.625	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	TRP	0	0.027	0.011	32.881	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	ALA	0	0.084	0.033	31.396	0.004	0.004	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.878	0.943	27.592	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	363	LEU	0	0.069	0.039	27.796	0.006	0.006	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.083	0.047	28.362	0.007	0.007	0.000	0.000	0.000	0.000
357	A	365	ILE	0	-0.058	-0.035	25.794	0.009	0.009	0.000	0.000	0.000	0.000
358	A	366	LEU	0	-0.011	-0.013	22.978	0.011	0.011	0.000	0.000	0.000	0.000
359	A	367	VAL	0	0.023	-0.007	24.135	0.009	0.009	0.000	0.000	0.000	0.000
360	A	368	GLY	0	-0.012	0.002	24.926	0.009	0.009	0.000	0.000	0.000	0.000
361	A	369	SER	0	-0.042	-0.040	20.507	0.017	0.017	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.070	0.024	20.156	0.020	0.020	0.000	0.000	0.000	0.000
363	A	371	SER	0	0.009	0.006	21.152	0.011	0.011	0.000	0.000	0.000	0.000
364	A	372	SER	0	-0.067	-0.039	21.348	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	373	ALA	0	-0.033	-0.009	17.038	0.022	0.022	0.000	0.000	0.000	0.000
366	A	374	VAL	0	0.027	0.000	16.751	0.029	0.029	0.000	0.000	0.000	0.000
367	A	375	ILE	0	-0.026	-0.014	18.831	0.010	0.010	0.000	0.000	0.000	0.000
368	A	376	GLY	0	0.114	0.023	19.156	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	377	TYR	0	-0.097	-0.012	12.132	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.011	-0.008	16.024	0.017	0.017	0.000	0.000	0.000	0.000
371	A	379	TRP	0	0.054	0.005	18.166	0.008	0.008	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.047	-0.029	13.587	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	381	ARG	1	1.000	1.011	14.208	-0.170	-0.170	0.000	0.000	0.000	0.000
374	A	382	VAL	0	-0.001	-0.008	15.866	0.001	0.001	0.000	0.000	0.000	0.000
375	A	383	ARG	1	0.882	0.956	17.226	-0.232	-0.232	0.000	0.000	0.000	0.000
376	A	384	LEU	0	0.006	0.017	14.279	0.021	0.021	0.000	0.000	0.000	0.000

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