FMO DATABASE

FMODB ID: ZV1RN

Calculation Name: 2V81-A-Xray372

Preferred Name: 2-dehydro-3-deoxy-6-phosphogalactonate aldolase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2V81

Chain ID: A

ChEMBL ID: CHEMBL4296324

UniProt ID: Q6BF16

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2164784.931178
FMO2-HF: Nuclear repulsion	2089311.589677
FMO2-HF: Total energy	-75473.341501
FMO2-MP2: Total energy	-75693.207937

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-19.288	-8.884	4.355	-6.556	-8.199	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TRP	0	-0.008	-0.021	2.947	-2.991	0.353	0.232	-1.865	-1.710	0.002
4	A	4	GLN	0	0.004	-0.004	3.049	-0.837	0.111	0.105	-0.282	-0.770	-0.001
5	A	5	THR	0	-0.024	0.014	5.859	0.301	0.301	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.929	0.962	9.574	0.270	0.270	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.037	-0.008	12.704	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.004	0.029	10.345	0.057	0.057	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.017	-0.029	11.995	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.006	0.014	11.220	0.057	0.057	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.006	0.004	15.372	0.011	0.011	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.035	-0.010	17.622	0.038	0.038	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.008	0.003	20.361	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.950	0.959	23.483	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.041	25.366	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.017	0.023	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.001	-0.033	28.297	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.021	-0.036	29.076	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.919	-0.920	30.129	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.866	-0.927	30.135	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.005	-0.016	25.865	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.033	0.006	25.765	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.030	0.027	26.851	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.019	0.020	26.484	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.005	0.005	21.039	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.044	0.022	22.839	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.001	0.008	24.954	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.027	-0.017	20.665	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.004	-0.002	19.134	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.954	-0.967	21.337	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.087	-0.037	23.291	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.034	-0.023	20.291	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.078	-0.041	17.332	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.754	-0.904	13.628	-0.513	-0.513	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.010	0.013	12.033	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.019	-0.007	13.938	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.892	-0.958	15.765	0.053	0.053	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.063	0.020	17.688	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.042	-0.019	20.906	0.038	0.038	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.032	0.015	20.985	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.086	-0.041	24.021	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.010	-0.007	24.935	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.020	0.004	27.572	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.014	-0.004	29.666	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.100	0.047	23.053	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.898	-0.970	24.792	0.133	0.133	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.058	-0.029	26.422	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.037	-0.002	25.779	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.011	0.013	19.739	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.023	0.009	21.425	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.001	0.012	22.820	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.025	-0.020	20.120	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.033	-0.004	17.669	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.907	-0.949	19.795	0.116	0.116	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.088	-0.030	22.450	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.057	-0.065	20.023	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.035	0.022	16.776	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.904	-0.945	15.719	0.059	0.059	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.812	0.910	16.732	0.101	0.101	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.030	-0.019	14.746	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.011	0.022	8.930	0.047	0.047	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.013	0.007	12.712	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.032	-0.016	14.465	0.086	0.086	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.001	0.015	15.662	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.089	0.055	16.459	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.134	-0.081	18.742	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.040	0.031	17.680	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.041	-0.031	19.105	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.902	0.957	21.713	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.057	0.030	19.723	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.834	-0.931	20.461	0.344	0.344	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.021	-0.021	21.463	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.012	0.016	15.643	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.786	-0.884	18.173	0.495	0.495	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.056	-0.024	20.298	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.016	-0.015	17.709	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.034	0.025	16.580	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.906	0.963	17.530	-0.271	-0.271	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.087	-0.036	20.416	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.060	0.040	17.148	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.089	-0.015	15.659	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	GLN	0	0.044	0.023	10.967	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.011	-0.002	9.892	0.132	0.132	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.018	0.003	11.514	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.029	0.021	12.417	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.005	-0.023	14.574	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.057	-0.031	16.497	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.040	0.020	18.459	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.050	0.040	13.991	0.065	0.065	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.021	0.008	16.829	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.048	-0.005	16.009	0.083	0.083	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.866	-0.942	15.667	0.783	0.783	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.017	0.006	15.821	0.049	0.049	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.000	-0.003	10.873	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.967	0.984	11.952	-0.625	-0.625	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.840	0.934	13.228	-0.435	-0.435	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.019	0.003	12.241	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.021	0.012	7.829	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.025	-0.008	9.733	0.110	0.110	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.101	-0.070	12.536	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.018	0.004	8.415	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.064	-0.007	8.210	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.005	0.009	5.794	0.515	0.515	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.018	7.371	-0.527	-0.527	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.028	-0.012	7.861	0.075	0.075	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.001	0.007	9.757	-0.146	-0.146	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.030	-0.016	12.518	-0.131	-0.131	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.053	-0.020	13.292	0.047	0.047	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.065	0.027	16.008	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.001	0.035	17.555	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.091	0.031	15.171	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.013	0.006	15.151	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.883	-0.949	16.299	0.075	0.075	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.038	0.017	11.464	0.090	0.090	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.006	-0.011	11.367	0.080	0.080	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.042	-0.021	12.634	0.150	0.150	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.016	-0.011	11.308	0.133	0.133	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.000	-0.006	6.292	0.220	0.220	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.923	-0.945	9.168	1.312	1.312	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.127	-0.052	11.884	0.083	0.083	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.016	0.006	7.945	0.023	0.023	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.058	-0.028	6.936	0.902	0.902	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.054	0.021	2.836	-2.483	-2.056	2.561	-0.857	-2.131	0.006
124	A	124	ALA	0	-0.016	0.002	3.020	-4.378	-3.161	0.150	-0.740	-0.627	-0.007
125	A	125	LEU	0	0.000	-0.005	5.801	0.562	0.562	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.912	0.968	9.195	-0.186	-0.186	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.017	0.018	12.272	0.096	0.096	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.064	-0.005	15.029	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.018	-0.011	18.476	0.032	0.032	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.022	-0.049	17.660	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.028	-0.035	19.926	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.032	-0.015	23.442	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.025	0.000	20.133	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.040	0.029	22.201	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.028	-0.006	19.072	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.013	-0.022	18.607	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.033	-0.036	17.889	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.031	0.006	13.620	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.985	0.994	14.601	0.487	0.487	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.043	-0.020	15.957	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.006	0.004	13.418	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.948	0.971	7.967	2.285	2.285	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.062	-0.013	11.722	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.055	-0.030	13.580	0.063	0.063	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.036	-0.010	8.711	0.097	0.097	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.029	0.018	5.983	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.001	-0.016	6.787	-0.674	-0.674	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.930	-0.958	2.611	-9.406	-6.680	0.580	-1.732	-1.574	-0.023
149	A	149	ILE	0	0.008	0.011	2.750	-6.064	-4.526	0.727	-1.044	-1.220	-0.008
150	A	150	ALA	0	0.012	0.005	3.484	1.613	1.817	0.000	-0.036	-0.167	0.000
151	A	151	VAL	0	-0.021	-0.011	5.462	0.954	0.954	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.009	-0.008	7.583	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.053	0.028	11.964	0.130	0.130	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.001	0.003	15.168	0.038	0.038	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.038	0.008	17.895	0.033	0.033	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.015	0.037	21.612	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.024	0.001	18.761	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.041	0.003	22.190	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.025	0.001	23.603	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.917	-0.964	25.175	-0.265	-0.265	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.012	0.008	23.188	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.025	0.009	18.031	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.073	0.018	19.566	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.002	0.007	20.307	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	TRP	0	-0.025	-0.014	16.703	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.008	0.000	15.425	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.888	-0.940	15.928	-0.655	-0.655	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.133	-0.058	16.806	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.018	-0.014	13.162	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.089	-0.033	11.152	-0.240	-0.240	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.012	0.000	8.071	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.024	0.005	10.208	0.130	0.130	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.008	-0.004	13.073	0.042	0.042	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.007	0.012	15.243	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.027	-0.027	16.369	0.018	0.018	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.047	0.019	20.020	0.031	0.031	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.020	-0.003	22.704	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.942	-0.955	25.037	-0.189	-0.189	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.060	-0.005	21.542	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.018	-0.003	25.234	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.875	0.943	26.931	0.072	0.072	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.059	0.014	29.711	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.037	0.025	31.300	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.124	-0.057	28.447	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.066	0.022	32.885	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.070	0.020	29.923	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.886	-0.950	30.599	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.886	0.964	30.873	0.128	0.128	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.036	0.002	25.947	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.034	0.021	26.955	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.035	-0.014	28.094	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.064	-0.053	26.735	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.036	0.020	23.276	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.030	0.013	23.693	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.029	-0.011	25.571	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.036	0.004	21.356	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.006	0.016	20.202	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.838	0.908	21.724	0.243	0.243	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.044	0.026	23.449	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.020	0.003	13.704	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.908	0.944	16.924	0.523	0.523	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.867	-0.927	21.214	-0.334	-0.334	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.001	-0.003	19.885	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.038	-0.014	16.155	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.074	-0.021	18.790	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.037	-0.003	20.567	0.022	0.022	0.000	0.000	0.000	0.000

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