FMO DATABASE

FMODB ID: 43ZQN

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	OptHSide
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	-5780219.205573
FMO2-HF: Nuclear repulsion	5642312.214328
FMO2-HF: Total energy	-137906.991245
FMO2-MP2: Total energy	-138313.145322

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.
-11.971	-9.846	5.871	-3.829	-4.166	-0.037

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 : -0.036 / q_NPA : -0.029

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	-0.906	-0.954	1.983	-14.815	-12.982	5.873	-3.792	-3.914	-0.037
4	A	12	ALA	0	0.024	0.004	4.329	0.781	0.998	-0.001	-0.023	-0.193	0.000
5	A	13	SER	0	-0.059	-0.020	5.951	0.238	0.238	0.000	0.000	0.000	0.000
6	A	14	GLY	0	0.048	0.033	7.412	0.152	0.152	0.000	0.000	0.000	0.000
7	A	15	GLY	0	0.078	0.017	9.409	0.150	0.150	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.003	-0.003	10.184	0.079	0.079	0.000	0.000	0.000	0.000
9	A	17	ILE	0	0.007	0.011	11.932	0.040	0.040	0.000	0.000	0.000	0.000
10	A	18	LEU	0	-0.009	0.018	13.657	0.019	0.019	0.000	0.000	0.000	0.000
11	A	19	ILE	0	-0.011	-0.011	15.101	0.036	0.036	0.000	0.000	0.000	0.000
12	A	20	ILE	0	-0.003	-0.004	15.233	0.023	0.023	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.012	0.023	18.247	0.021	0.021	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.041	0.009	19.869	0.020	0.020	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.015	-0.009	20.789	0.015	0.015	0.000	0.000	0.000	0.000
16	A	24	LEU	0	0.011	-0.010	21.753	0.009	0.009	0.000	0.000	0.000	0.000
17	A	25	ALA	0	-0.002	0.021	24.132	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	MET	0	0.019	0.024	24.629	0.011	0.011	0.000	0.000	0.000	0.000
19	A	27	ILE	0	-0.019	0.000	25.512	0.006	0.006	0.000	0.000	0.000	0.000
20	A	28	MET	0	-0.011	-0.012	28.076	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.043	0.017	30.014	0.005	0.005	0.000	0.000	0.000	0.000
22	A	30	ASN	0	-0.002	-0.015	31.130	0.007	0.007	0.000	0.000	0.000	0.000
23	A	31	SER	0	0.000	0.015	32.599	0.007	0.007	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.011	0.010	34.266	0.004	0.004	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.031	-0.024	35.802	0.000	0.000	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.036	-0.039	32.348	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.073	-0.022	34.603	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	36	GLY	0	0.039	0.029	35.506	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	TRP	0	0.044	0.011	30.960	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	38	TYR	0	-0.043	-0.045	27.637	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	HIS	0	-0.017	-0.021	33.702	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.925	-0.933	35.435	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	41	PHE	0	0.051	0.006	30.883	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.085	-0.037	29.784	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.973	-0.990	33.737	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.011	0.020	36.828	0.004	0.004	0.000	0.000	0.000	0.000
37	A	45	PRO	0	-0.024	-0.028	38.441	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.019	0.001	36.497	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.010	-0.004	39.374	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.036	-0.003	35.401	0.001	0.001	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.957	0.966	39.924	0.074	0.074	0.000	0.000	0.000	0.000
42	A	50	VAL	0	-0.034	-0.010	38.534	0.000	0.000	0.000	0.000	0.000	0.000
43	A	51	GLY	0	0.004	-0.002	41.916	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	SER	0	0.017	-0.006	45.506	0.003	0.003	0.000	0.000	0.000	0.000
45	A	53	LEU	0	-0.054	0.000	40.551	0.002	0.002	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.845	-0.930	43.465	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	55	ILE	0	-0.020	-0.017	38.297	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.021	-0.020	40.772	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.843	0.930	34.796	0.123	0.123	0.000	0.000	0.000	0.000
50	A	58	ASN	0	0.044	0.014	36.668	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	59	MET	0	-0.012	0.026	31.908	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.032	0.016	28.943	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	61	LEU	0	0.023	0.010	30.764	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	62	TRP	0	-0.019	-0.007	31.555	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	63	ILE	0	0.026	0.007	26.825	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	64	ASN	0	0.029	0.007	26.734	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.814	-0.907	27.093	-0.157	-0.157	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.039	-0.025	27.479	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.038	-0.025	22.412	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	68	MET	0	0.024	0.015	20.561	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.028	0.040	23.814	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.019	-0.018	20.313	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	71	PHE	0	-0.012	-0.014	15.937	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	72	PHE	0	0.076	-0.001	19.636	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.029	0.009	21.483	0.006	0.006	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.024	-0.014	14.402	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.016	0.018	18.001	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	76	GLY	0	-0.001	0.001	19.322	0.010	0.010	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.111	-0.050	19.097	0.011	0.011	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.770	-0.889	14.338	-0.641	-0.641	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.035	0.020	18.240	0.016	0.016	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.816	0.906	20.935	0.264	0.264	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.741	0.872	13.995	0.646	0.646	0.000	0.000	0.000	0.000
74	A	82	GLU	-1	-0.867	-0.917	16.281	-0.442	-0.442	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.021	0.022	20.127	0.029	0.029	0.000	0.000	0.000	0.000
76	A	84	MET	0	-0.049	-0.027	23.736	0.023	0.023	0.000	0.000	0.000	0.000
77	A	85	GLN	0	-0.140	-0.098	20.747	0.037	0.037	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.001	0.002	18.805	0.015	0.015	0.000	0.000	0.000	0.000
79	A	87	SER	0	-0.011	-0.045	16.554	0.039	0.039	0.000	0.000	0.000	0.000
80	A	88	LEU	0	-0.054	-0.012	19.378	0.017	0.017	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.077	0.057	22.783	0.019	0.019	0.000	0.000	0.000	0.000
82	A	90	SER	0	-0.032	-0.026	25.306	0.022	0.022	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.022	-0.002	26.839	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.865	0.916	26.030	0.133	0.133	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.050	0.037	21.769	0.025	0.025	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.029	0.031	23.292	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	95	ALA	0	-0.017	-0.027	25.111	0.001	0.001	0.000	0.000	0.000	0.000
88	A	96	PHE	0	0.036	0.035	21.745	0.007	0.007	0.000	0.000	0.000	0.000
89	A	97	PRO	0	0.081	0.027	20.610	0.008	0.008	0.000	0.000	0.000	0.000
90	A	98	VAL	0	0.045	0.030	22.906	0.002	0.002	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.044	-0.009	25.909	0.007	0.007	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.062	-0.029	23.285	0.010	0.010	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.034	0.011	23.076	0.007	0.007	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.062	-0.025	24.882	0.007	0.007	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.016	-0.015	27.673	0.010	0.010	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.035	-0.051	25.119	0.008	0.008	0.000	0.000	0.000	0.000
97	A	105	MET	0	0.016	0.019	25.986	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	106	ILE	0	-0.059	-0.029	28.128	0.004	0.004	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.018	-0.006	30.001	0.007	0.007	0.000	0.000	0.000	0.000
100	A	108	PRO	0	0.043	0.024	27.150	0.006	0.006	0.000	0.000	0.000	0.000
101	A	109	ALA	0	0.069	0.037	30.121	0.005	0.005	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.037	-0.006	32.702	0.005	0.005	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.076	-0.018	31.685	0.005	0.005	0.000	0.000	0.000	0.000
104	A	112	TYR	0	0.034	0.018	32.277	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.015	-0.004	34.789	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	ALA	0	-0.054	-0.023	37.151	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.027	-0.001	36.827	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	ASN	0	-0.055	-0.044	37.208	0.007	0.007	0.000	0.000	0.000	0.000
109	A	117	TYR	0	-0.033	0.003	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	118	ALA	0	-0.006	-0.023	42.521	0.002	0.002	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.882	-0.951	43.774	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	120	PRO	0	0.027	0.023	42.283	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.046	-0.025	38.286	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	122	THR	0	0.014	0.017	37.829	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.887	0.934	37.868	0.067	0.067	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.785	-0.904	33.991	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.075	0.015	33.182	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	126	TRP	0	-0.101	-0.049	32.573	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.028	-0.012	29.493	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	128	ILE	0	0.077	0.016	28.188	0.000	0.000	0.000	0.000	0.000	0.000
121	A	129	PRO	0	-0.091	-0.002	26.734	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	130	ALA	0	-0.011	0.007	26.305	0.003	0.003	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.016	0.003	22.829	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.028	-0.004	18.686	0.011	0.011	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.728	-0.857	15.829	-0.349	-0.349	0.000	0.000	0.000	0.000
126	A	134	ILE	0	0.007	-0.003	13.789	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.033	-0.016	12.008	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.029	-0.016	11.092	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	137	ALA	0	-0.026	-0.009	12.372	0.076	0.076	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.019	-0.006	8.548	0.064	0.064	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.019	0.012	7.942	0.048	0.048	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.004	-0.013	8.583	0.342	0.342	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.007	-0.005	9.670	0.111	0.111	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.041	-0.035	4.495	-0.131	-0.056	-0.001	-0.014	-0.059	0.000
135	A	143	LEU	0	-0.033	0.010	6.081	0.801	0.801	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.044	-0.015	8.226	-0.105	-0.105	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.003	-0.001	7.922	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	146	SER	0	0.021	0.009	6.042	0.302	0.302	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.948	0.976	7.576	-0.370	-0.370	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.013	0.000	11.300	0.022	0.022	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.011	-0.013	9.073	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.023	-0.019	7.462	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.040	0.038	10.958	0.014	0.014	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.010	0.016	12.996	0.009	0.009	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.981	0.986	5.037	0.665	0.665	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.041	-0.005	11.502	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.051	0.027	13.272	0.042	0.042	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.039	0.015	12.721	0.011	0.011	0.000	0.000	0.000	0.000
149	A	157	MET	0	-0.051	-0.030	12.157	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.039	0.018	15.115	0.003	0.003	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.060	-0.023	18.503	0.026	0.026	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.049	0.031	16.830	0.001	0.001	0.000	0.000	0.000	0.000
153	A	161	ILE	0	0.015	0.026	16.562	0.013	0.013	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.004	-0.004	19.968	0.023	0.023	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.824	-0.937	22.327	-0.157	-0.157	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.848	-0.934	19.804	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.088	-0.064	22.611	0.012	0.012	0.000	0.000	0.000	0.000
158	A	166	GLY	0	0.046	0.043	24.543	0.013	0.013	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.036	0.015	26.852	0.011	0.011	0.000	0.000	0.000	0.000
160	A	168	ILE	0	-0.023	-0.011	25.628	0.010	0.010	0.000	0.000	0.000	0.000
161	A	169	ILE	0	0.006	0.002	28.639	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.016	-0.003	30.326	0.010	0.010	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.002	-0.022	30.033	0.009	0.009	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.022	-0.010	32.810	0.005	0.005	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.071	-0.034	34.572	0.005	0.005	0.000	0.000	0.000	0.000
166	A	174	PHE	0	-0.039	-0.018	36.420	0.007	0.007	0.000	0.000	0.000	0.000
167	A	175	TYR	0	0.015	0.016	37.505	0.004	0.004	0.000	0.000	0.000	0.000
168	A	176	THR	0	0.006	0.017	39.168	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	ASN	0	-0.050	-0.044	39.799	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.759	-0.823	40.726	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.016	-0.023	42.358	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.011	-0.020	43.182	0.006	0.006	0.000	0.000	0.000	0.000
173	A	181	MET	0	0.017	0.008	44.524	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.040	0.008	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	183	SER	0	0.010	0.021	40.775	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	LEU	0	0.005	0.006	40.239	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	185	GLY	0	0.035	0.022	41.886	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.017	-0.011	39.729	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	187	ALA	0	0.009	-0.012	37.649	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	188	ALA	0	0.037	0.017	37.912	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.039	0.012	39.911	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	ALA	0	-0.021	0.002	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	191	ILE	0	-0.005	-0.010	33.876	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	192	ALA	0	-0.003	0.009	36.110	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	VAL	0	-0.029	-0.023	36.002	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.010	-0.015	31.028	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	195	ALA	0	0.045	0.027	33.463	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	196	VAL	0	0.034	0.019	35.562	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.042	-0.011	32.501	0.002	0.002	0.000	0.000	0.000	0.000
190	A	198	ASN	0	-0.051	-0.048	29.919	0.003	0.003	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.017	0.004	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.098	-0.052	36.102	0.004	0.004	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.015	0.014	33.098	0.002	0.002	0.000	0.000	0.000	0.000
194	A	202	ALA	0	0.014	0.035	32.449	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	ARG	1	1.004	0.994	27.361	0.134	0.134	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.956	0.984	27.192	0.145	0.145	0.000	0.000	0.000	0.000
197	A	205	THR	0	0.023	-0.024	23.274	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.065	-0.013	26.565	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	207	VAL	0	0.052	0.010	28.100	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	208	TYR	0	0.014	-0.020	27.717	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	209	ILE	0	0.031	0.029	24.251	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	LEU	0	0.011	0.016	28.156	0.004	0.004	0.000	0.000	0.000	0.000
203	A	211	VAL	0	0.012	0.007	31.473	0.006	0.006	0.000	0.000	0.000	0.000
204	A	212	GLY	0	0.062	0.032	29.900	0.005	0.005	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.024	0.024	30.195	0.004	0.004	0.000	0.000	0.000	0.000
206	A	214	VAL	0	-0.004	0.018	31.618	0.008	0.008	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.005	-0.011	32.113	0.005	0.005	0.000	0.000	0.000	0.000
208	A	216	TRP	0	-0.095	-0.057	29.320	0.008	0.008	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.016	-0.039	32.926	0.005	0.005	0.000	0.000	0.000	0.000
210	A	218	ALA	0	-0.052	-0.008	35.693	0.007	0.007	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.039	-0.020	34.119	0.007	0.007	0.000	0.000	0.000	0.000
212	A	220	LEU	0	-0.003	0.007	33.531	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.822	0.895	36.220	0.082	0.082	0.000	0.000	0.000	0.000
214	A	222	SER	0	0.002	-0.013	36.083	0.006	0.006	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.127	0.072	32.481	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.014	0.002	30.248	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	225	HIS	0	0.027	0.020	30.839	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.046	0.026	31.415	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	227	THR	0	-0.052	-0.033	25.745	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.037	0.005	27.101	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	229	ALA	0	-0.007	0.016	28.712	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	230	GLY	0	0.042	0.022	25.589	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.010	0.002	24.303	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.009	-0.007	25.696	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.003	0.001	26.105	0.003	0.003	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.049	-0.016	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	PHE	0	0.057	0.026	23.940	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	236	PHE	0	-0.005	0.004	26.565	0.008	0.008	0.000	0.000	0.000	0.000
229	A	237	ILE	0	-0.055	-0.007	23.655	0.011	0.011	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.028	-0.009	25.169	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.063	0.029	21.109	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.990	1.003	23.778	0.178	0.178	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.801	-0.886	21.230	-0.254	-0.254	0.000	0.000	0.000	0.000
234	A	242	LYS	1	0.986	0.994	25.006	0.117	0.117	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.020	-0.021	26.591	0.017	0.017	0.000	0.000	0.000	0.000
236	A	244	GLY	0	0.043	0.042	26.485	0.012	0.012	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.890	0.939	17.729	0.222	0.222	0.000	0.000	0.000	0.000
238	A	246	SER	0	-0.004	-0.017	20.687	0.003	0.003	0.000	0.000	0.000	0.000
239	A	247	PRO	0	-0.037	-0.017	21.071	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	248	ALA	0	0.072	0.041	21.130	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.907	0.939	16.421	0.293	0.293	0.000	0.000	0.000	0.000
242	A	250	ARG	1	0.933	0.977	16.297	0.253	0.253	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.029	-0.016	16.619	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	252	GLU	-1	-0.811	-0.915	14.663	-0.618	-0.618	0.000	0.000	0.000	0.000
245	A	253	HIS	0	0.013	0.002	9.265	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	254	VAL	0	-0.081	-0.044	12.682	-0.066	-0.066	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.019	-0.008	14.965	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	256	HIS	0	0.047	0.032	8.309	0.057	0.057	0.000	0.000	0.000	0.000
249	A	257	PRO	0	0.038	0.026	10.296	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	258	TRP	0	0.028	0.005	11.540	0.057	0.057	0.000	0.000	0.000	0.000
251	A	259	VAL	0	0.002	-0.005	14.244	0.059	0.059	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.047	0.018	10.863	0.058	0.058	0.000	0.000	0.000	0.000
253	A	261	TYR	0	-0.068	-0.034	8.092	-0.124	-0.124	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.012	-0.005	13.884	0.077	0.077	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.015	-0.010	17.524	0.040	0.040	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.025	0.034	15.633	0.033	0.033	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.012	-0.007	15.180	0.055	0.055	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.033	0.019	17.991	0.044	0.044	0.000	0.000	0.000	0.000
259	A	267	PHE	0	-0.023	-0.024	20.944	0.031	0.031	0.000	0.000	0.000	0.000
260	A	268	ALA	0	0.003	-0.002	19.773	0.027	0.027	0.000	0.000	0.000	0.000
261	A	269	PHE	0	-0.043	-0.018	21.760	0.024	0.024	0.000	0.000	0.000	0.000
262	A	270	ALA	0	0.002	0.023	23.815	0.019	0.019	0.000	0.000	0.000	0.000
263	A	271	ASN	0	-0.003	-0.009	25.209	0.023	0.023	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.007	0.001	23.211	0.012	0.012	0.000	0.000	0.000	0.000
265	A	273	GLY	0	-0.002	0.023	25.335	0.012	0.012	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.071	-0.045	27.978	0.004	0.004	0.000	0.000	0.000	0.000
267	A	275	SER	0	0.044	0.020	30.139	0.005	0.005	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.027	-0.017	30.345	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	GLN	0	0.049	0.029	34.136	0.005	0.005	0.000	0.000	0.000	0.000
270	A	278	GLY	0	0.019	0.038	36.808	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	279	VAL	0	-0.069	-0.056	39.176	0.003	0.003	0.000	0.000	0.000	0.000
272	A	280	THR	0	0.023	-0.004	36.363	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.052	-0.026	35.112	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	ASP	-1	-0.869	-0.935	37.147	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	283	GLY	0	0.062	0.020	35.896	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.009	0.002	36.840	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	285	THR	0	-0.014	0.003	38.779	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.047	-0.022	33.756	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	287	ILE	0	-0.006	-0.027	33.400	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.000	0.004	35.976	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	PRO	0	-0.056	-0.021	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	290	LEU	0	0.071	0.038	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	GLY	0	0.136	0.028	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	ILE	0	-0.057	-0.006	34.420	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	293	ILE	0	-0.102	-0.019	32.860	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	294	ALA	0	0.079	0.029	32.662	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	295	GLY	0	0.011	0.012	33.038	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.048	-0.011	29.330	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.091	-0.029	28.841	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.015	-0.031	29.011	0.005	0.005	0.000	0.000	0.000	0.000
291	A	299	GLY	0	-0.020	-0.005	29.551	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.843	0.930	22.730	0.093	0.093	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.014	0.030	24.982	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.060	-0.043	26.041	0.006	0.006	0.000	0.000	0.000	0.000
295	A	303	GLY	0	0.063	0.040	26.735	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	ILE	0	-0.023	-0.004	23.431	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	305	SER	0	-0.046	-0.021	25.459	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	LEU	0	-0.009	0.062	25.941	0.001	0.001	0.000	0.000	0.000	0.000
299	A	307	PHE	0	0.183	0.090	22.763	0.004	0.004	0.000	0.000	0.000	0.000
300	A	308	CYS	0	-0.066	-0.008	25.944	0.002	0.002	0.000	0.000	0.000	0.000
301	A	309	TRP	0	-0.053	-0.047	27.967	0.008	0.008	0.000	0.000	0.000	0.000
302	A	310	LEU	0	-0.037	-0.024	28.834	0.002	0.002	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.010	-0.001	24.838	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	312	LEU	0	0.015	0.000	26.952	0.003	0.003	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.892	0.980	29.062	0.065	0.065	0.000	0.000	0.000	0.000
306	A	314	LEU	0	-0.009	-0.021	27.400	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	315	LYS	1	0.904	0.963	30.479	0.029	0.029	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.004	-0.020	32.958	0.004	0.004	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.009	0.009	32.789	0.003	0.003	0.000	0.000	0.000	0.000
310	A	318	HIS	0	0.006	0.002	28.560	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.016	0.013	26.038	0.004	0.004	0.000	0.000	0.000	0.000
312	A	320	PRO	0	-0.006	-0.010	23.148	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.890	-0.941	20.388	-0.156	-0.156	0.000	0.000	0.000	0.000
314	A	322	GLY	0	-0.021	-0.013	19.518	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.025	-0.002	18.127	0.011	0.011	0.000	0.000	0.000	0.000
316	A	324	THR	0	0.024	-0.003	17.004	0.014	0.014	0.000	0.000	0.000	0.000
317	A	325	TYR	0	0.025	0.011	19.935	0.020	0.020	0.000	0.000	0.000	0.000
318	A	326	GLN	0	0.033	0.013	22.663	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	327	GLN	0	-0.028	-0.019	16.871	0.029	0.029	0.000	0.000	0.000	0.000
320	A	328	ILE	0	0.051	0.023	18.603	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	329	MET	0	-0.007	-0.006	20.240	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	330	VAL	0	-0.026	-0.020	18.205	0.002	0.002	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.029	0.015	15.875	0.004	0.004	0.000	0.000	0.000	0.000
324	A	332	GLY	0	0.000	-0.011	17.830	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	333	ILE	0	0.002	0.014	19.839	0.003	0.003	0.000	0.000	0.000	0.000
326	A	334	LEU	0	0.027	0.012	13.867	0.004	0.004	0.000	0.000	0.000	0.000
327	A	335	CYS	0	-0.097	-0.024	17.801	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	336	GLY	0	0.118	0.053	19.466	0.000	0.000	0.000	0.000	0.000	0.000
329	A	337	ILE	0	-0.077	-0.048	15.209	0.014	0.014	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.051	0.029	18.868	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	339	PHE	0	-0.051	-0.032	17.228	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	340	THR	0	0.002	-0.017	18.433	0.005	0.005	0.000	0.000	0.000	0.000
333	A	341	MET	0	0.022	0.019	18.962	0.004	0.004	0.000	0.000	0.000	0.000
334	A	342	SER	0	-0.010	0.000	21.693	0.010	0.010	0.000	0.000	0.000	0.000
335	A	343	ILE	0	-0.003	-0.021	23.102	0.008	0.008	0.000	0.000	0.000	0.000
336	A	344	PHE	0	-0.001	0.007	24.294	0.007	0.007	0.000	0.000	0.000	0.000
337	A	345	ILE	0	0.024	0.015	25.550	0.012	0.012	0.000	0.000	0.000	0.000
338	A	346	ALA	0	-0.034	-0.013	27.854	0.011	0.011	0.000	0.000	0.000	0.000
339	A	347	SER	0	-0.087	-0.054	29.006	0.007	0.007	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.053	-0.028	28.761	0.005	0.005	0.000	0.000	0.000	0.000
341	A	349	ALA	0	-0.043	-0.007	31.978	0.006	0.006	0.000	0.000	0.000	0.000
342	A	350	PHE	0	0.000	-0.002	33.747	0.005	0.005	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.057	0.026	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	SER	0	-0.024	-0.007	35.082	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	VAL	0	-0.049	-0.036	38.119	0.005	0.005	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.861	-0.908	38.789	-0.059	-0.059	0.000	0.000	0.000	0.000
347	A	355	PRO	0	0.002	0.011	37.089	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	GLH	0	-0.001	-0.046	38.205	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.016	0.006	37.134	0.002	0.002	0.000	0.000	0.000	0.000
350	A	358	ILE	0	0.042	0.018	31.697	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	359	ASN	0	-0.039	-0.038	32.335	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	360	TRP	0	0.040	0.019	32.807	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	ALA	0	0.081	0.038	31.126	0.000	0.000	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.867	0.927	27.305	0.099	0.099	0.000	0.000	0.000	0.000
355	A	363	LEU	0	0.069	0.038	27.720	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	364	GLY	0	0.106	0.061	28.452	0.003	0.003	0.000	0.000	0.000	0.000
357	A	365	ILE	0	-0.085	-0.044	25.527	0.002	0.002	0.000	0.000	0.000	0.000
358	A	366	LEU	0	0.006	-0.012	22.922	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	367	VAL	0	-0.008	-0.015	24.350	0.008	0.008	0.000	0.000	0.000	0.000
360	A	368	GLY	0	0.042	0.019	25.228	0.006	0.006	0.000	0.000	0.000	0.000
361	A	369	SER	0	-0.033	-0.008	20.581	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.064	0.023	20.770	0.007	0.007	0.000	0.000	0.000	0.000
363	A	371	SER	0	0.023	0.012	21.679	0.024	0.024	0.000	0.000	0.000	0.000
364	A	372	SER	0	-0.064	-0.035	21.645	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	373	ALA	0	-0.044	-0.017	17.472	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	374	VAL	0	0.027	-0.004	17.367	0.036	0.036	0.000	0.000	0.000	0.000
367	A	375	ILE	0	-0.040	-0.009	19.583	0.019	0.019	0.000	0.000	0.000	0.000
368	A	376	GLY	0	0.122	0.033	19.662	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	377	TYR	0	-0.079	-0.008	12.474	-0.029	-0.029	0.000	0.000	0.000	0.000
370	A	378	SER	0	-0.023	-0.019	16.836	0.026	0.026	0.000	0.000	0.000	0.000
371	A	379	TRP	0	0.045	0.004	19.030	0.015	0.015	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.045	-0.026	14.489	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	381	ARG	1	1.000	1.007	14.869	-0.362	-0.362	0.000	0.000	0.000	0.000
374	A	382	VAL	0	-0.002	-0.004	16.539	0.022	0.022	0.000	0.000	0.000	0.000
375	A	383	ARG	1	0.877	0.956	17.629	-0.110	-0.110	0.000	0.000	0.000	0.000
376	A	384	LEU	0	0.004	0.016	14.399	0.011	0.011	0.000	0.000	0.000	0.000

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