FMO DATABASE

FMODB ID: 52G7Z

Calculation Name: 3PG4-A-Xray372

Preferred Name: Beta-lactamase NDM-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3PG4

Chain ID: A

ChEMBL ID: CHEMBL1667695

UniProt ID: C7C422

Base Structure: X-ray

Registration Date: 2023-06-26

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2678820.377187
FMO2-HF: Nuclear repulsion	2592816.684176
FMO2-HF: Total energy	-86003.693011
FMO2-MP2: Total energy	-86254.155419

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:48:SER)

Summations of interaction energy for fragment #1(A:48: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.
-0.234	2.608	0.053	-1.232	-1.661	-0.003

Interaction energy analysis for fragmet #1(A:48:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / 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	50	VAL	0	-0.022	-0.007	3.855	1.211	2.383	-0.009	-0.550	-0.612	0.002
4	A	51	PHE	0	0.043	0.014	6.569	-0.132	-0.132	0.000	0.000	0.000	0.000
5	A	52	ARG	1	0.949	0.980	10.183	0.378	0.378	0.000	0.000	0.000	0.000
6	A	53	GLN	0	-0.020	-0.013	13.539	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	54	LEU	0	-0.071	-0.043	16.906	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	55	ALA	0	0.045	0.024	19.803	0.016	0.016	0.000	0.000	0.000	0.000
9	A	56	PRO	0	0.028	0.012	21.438	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	57	ASN	0	-0.043	-0.018	21.926	0.015	0.015	0.000	0.000	0.000	0.000
11	A	58	VAL	0	0.045	0.042	19.378	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	59	TRP	0	0.035	0.003	14.615	0.020	0.020	0.000	0.000	0.000	0.000
13	A	60	GLN	0	-0.022	-0.009	11.747	0.105	0.105	0.000	0.000	0.000	0.000
14	A	61	HIS	0	-0.062	-0.020	9.904	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	62	THR	0	0.014	-0.015	6.975	0.262	0.262	0.000	0.000	0.000	0.000
16	A	63	SER	0	0.007	0.017	5.256	-0.683	-0.683	0.000	0.000	0.000	0.000
17	A	64	TYR	0	-0.008	-0.020	3.561	0.739	1.099	0.002	-0.057	-0.304	0.000
18	A	65	LEU	0	0.048	0.032	5.601	0.061	0.061	0.000	0.000	0.000	0.000
19	A	66	ASP	-1	-0.921	-0.955	8.048	0.360	0.360	0.000	0.000	0.000	0.000
20	A	67	MET	0	-0.007	0.005	9.885	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	68	PRO	0	0.034	0.010	13.462	0.034	0.034	0.000	0.000	0.000	0.000
22	A	69	GLY	0	0.000	-0.006	16.515	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	70	PHE	0	-0.087	-0.047	14.618	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	71	GLY	0	0.049	0.044	12.185	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	72	ALA	0	0.003	-0.012	6.651	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	73	VAL	0	0.005	0.018	8.664	-0.154	-0.154	0.000	0.000	0.000	0.000
27	A	74	ALA	0	0.033	0.010	8.156	-0.218	-0.218	0.000	0.000	0.000	0.000
28	A	75	SER	0	-0.058	-0.042	8.810	0.338	0.338	0.000	0.000	0.000	0.000
29	A	76	ASN	0	-0.023	-0.004	9.762	-0.457	-0.457	0.000	0.000	0.000	0.000
30	A	77	GLY	0	0.066	0.029	12.181	0.091	0.091	0.000	0.000	0.000	0.000
31	A	78	LEU	0	-0.062	-0.028	14.403	0.004	0.004	0.000	0.000	0.000	0.000
32	A	79	ILE	0	0.024	0.025	12.016	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	80	VAL	0	0.012	-0.002	16.670	0.022	0.022	0.000	0.000	0.000	0.000
34	A	81	ARG	1	0.910	0.966	20.212	0.062	0.062	0.000	0.000	0.000	0.000
35	A	82	ASP	-1	-0.825	-0.918	21.885	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	83	GLY	0	0.021	0.010	25.433	0.003	0.003	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.003	0.000	25.888	0.004	0.004	0.000	0.000	0.000	0.000
38	A	85	ARG	1	0.773	0.870	23.670	0.107	0.107	0.000	0.000	0.000	0.000
39	A	86	VAL	0	0.008	0.002	17.244	0.004	0.004	0.000	0.000	0.000	0.000
40	A	87	LEU	0	-0.007	0.005	20.316	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	88	VAL	0	0.000	-0.009	14.783	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	89	VAL	0	-0.033	-0.012	17.184	0.030	0.030	0.000	0.000	0.000	0.000
43	A	90	ASP	-1	-0.718	-0.877	15.677	-0.479	-0.479	0.000	0.000	0.000	0.000
44	A	91	THR	0	-0.032	-0.015	13.088	0.009	0.009	0.000	0.000	0.000	0.000
45	A	92	ALA	0	-0.026	-0.006	7.973	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	93	TRP	0	-0.009	-0.010	7.750	0.400	0.400	0.000	0.000	0.000	0.000
47	A	94	THR	0	0.049	0.023	7.451	0.122	0.122	0.000	0.000	0.000	0.000
48	A	95	ASP	-1	-0.738	-0.866	9.928	-0.616	-0.616	0.000	0.000	0.000	0.000
49	A	96	ASP	-1	-0.904	-0.941	7.684	-0.724	-0.724	0.000	0.000	0.000	0.000
50	A	97	GLN	0	-0.015	-0.019	3.625	0.109	0.316	0.001	-0.036	-0.172	0.000
51	A	98	THR	0	0.042	0.003	6.315	0.187	0.187	0.000	0.000	0.000	0.000
52	A	99	ALA	0	0.026	0.012	9.512	0.163	0.163	0.000	0.000	0.000	0.000
53	A	100	GLN	0	-0.031	-0.024	3.139	-2.329	-1.226	0.059	-0.589	-0.573	-0.005
54	A	101	ILE	0	-0.004	0.000	6.938	0.358	0.358	0.000	0.000	0.000	0.000
55	A	102	LEU	0	-0.009	-0.003	8.926	0.152	0.152	0.000	0.000	0.000	0.000
56	A	103	ASN	0	0.009	-0.003	9.141	0.015	0.015	0.000	0.000	0.000	0.000
57	A	104	TRP	0	0.023	0.011	8.492	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	105	ILE	0	0.007	0.005	10.449	0.000	0.000	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.866	0.931	13.710	0.001	0.001	0.000	0.000	0.000	0.000
60	A	107	GLN	0	-0.054	-0.031	12.460	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	108	GLU	-1	-0.918	-0.959	12.464	0.274	0.274	0.000	0.000	0.000	0.000
62	A	109	ILE	0	-0.073	-0.039	15.414	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	110	ASN	0	-0.048	-0.007	17.293	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	111	LEU	0	-0.025	-0.001	19.084	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	112	PRO	0	-0.006	0.003	19.274	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	113	VAL	0	0.025	-0.004	16.143	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	114	ALA	0	-0.022	-0.004	19.611	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	115	LEU	0	-0.042	-0.018	21.810	0.005	0.005	0.000	0.000	0.000	0.000
69	A	116	ALA	0	0.000	0.001	18.282	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	117	VAL	0	-0.017	-0.006	20.084	0.021	0.021	0.000	0.000	0.000	0.000
71	A	118	VAL	0	0.024	0.012	18.180	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	119	THR	0	-0.046	-0.060	19.369	0.032	0.032	0.000	0.000	0.000	0.000
73	A	120	HIS	0	-0.049	-0.043	18.107	0.053	0.053	0.000	0.000	0.000	0.000
74	A	121	ALA	0	0.038	0.014	20.544	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	122	HIS	1	0.774	0.868	18.777	0.254	0.254	0.000	0.000	0.000	0.000
76	A	123	GLN	0	0.097	0.027	12.809	0.017	0.017	0.000	0.000	0.000	0.000
77	A	124	ASP	-1	-0.811	-0.904	13.044	-0.544	-0.544	0.000	0.000	0.000	0.000
78	A	125	LYS	1	0.742	0.882	13.521	0.519	0.519	0.000	0.000	0.000	0.000
79	A	126	MET	0	0.033	0.025	15.867	0.025	0.025	0.000	0.000	0.000	0.000
80	A	127	GLY	0	0.040	0.028	13.744	0.043	0.043	0.000	0.000	0.000	0.000
81	A	128	GLY	0	-0.041	-0.015	12.668	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	129	MET	0	-0.001	0.003	13.525	0.009	0.009	0.000	0.000	0.000	0.000
83	A	130	ASP	-1	-0.780	-0.887	16.637	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	131	ALA	0	-0.045	-0.022	12.723	0.034	0.034	0.000	0.000	0.000	0.000
85	A	132	LEU	0	-0.047	-0.029	14.691	0.039	0.039	0.000	0.000	0.000	0.000
86	A	133	HIS	0	-0.002	-0.003	16.856	0.040	0.040	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.012	0.001	17.019	0.028	0.028	0.000	0.000	0.000	0.000
88	A	135	ALA	0	-0.053	-0.018	16.262	0.025	0.025	0.000	0.000	0.000	0.000
89	A	136	GLY	0	-0.008	-0.003	18.385	0.018	0.018	0.000	0.000	0.000	0.000
90	A	137	ILE	0	-0.057	-0.013	16.857	0.009	0.009	0.000	0.000	0.000	0.000
91	A	138	ALA	0	-0.011	-0.004	21.015	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	139	THR	0	0.016	-0.003	19.909	0.001	0.001	0.000	0.000	0.000	0.000
93	A	140	TYR	0	-0.032	-0.032	22.574	0.026	0.026	0.000	0.000	0.000	0.000
94	A	141	ALA	0	0.090	0.043	23.230	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	142	ASN	0	-0.012	-0.006	25.140	0.028	0.028	0.000	0.000	0.000	0.000
96	A	143	ALA	0	0.035	0.020	27.883	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	144	LEU	0	0.001	-0.001	29.718	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	145	SER	0	0.002	-0.041	24.332	0.000	0.000	0.000	0.000	0.000	0.000
99	A	146	ASN	0	-0.001	-0.016	25.802	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	147	GLN	0	-0.064	-0.030	27.281	0.004	0.004	0.000	0.000	0.000	0.000
101	A	148	LEU	0	-0.003	0.000	26.455	0.006	0.006	0.000	0.000	0.000	0.000
102	A	149	ALA	0	0.001	-0.003	23.377	0.001	0.001	0.000	0.000	0.000	0.000
103	A	150	PRO	0	0.022	0.005	24.283	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	151	GLN	0	-0.055	-0.016	26.475	0.012	0.012	0.000	0.000	0.000	0.000
105	A	152	GLU	-1	-0.878	-0.919	21.290	-0.223	-0.223	0.000	0.000	0.000	0.000
106	A	153	GLY	0	-0.022	-0.006	21.931	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	154	MET	0	-0.059	0.001	17.588	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	155	VAL	0	0.005	0.005	19.730	0.025	0.025	0.000	0.000	0.000	0.000
109	A	156	ALA	0	0.007	-0.006	21.453	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	157	ALA	0	-0.009	-0.017	23.221	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	158	GLN	0	-0.006	-0.006	23.323	0.027	0.027	0.000	0.000	0.000	0.000
112	A	159	HIS	1	0.824	0.923	26.230	0.161	0.161	0.000	0.000	0.000	0.000
113	A	160	SER	0	0.041	0.017	27.364	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	161	LEU	0	-0.021	-0.003	26.572	0.009	0.009	0.000	0.000	0.000	0.000
115	A	162	THR	0	-0.024	-0.038	30.460	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	163	PHE	0	0.014	-0.005	28.950	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	164	ALA	0	0.052	0.041	35.039	0.005	0.005	0.000	0.000	0.000	0.000
118	A	165	ALA	0	0.004	-0.010	37.509	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	166	ASN	0	-0.027	-0.015	38.008	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	167	GLY	0	0.077	0.046	34.448	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	168	TRP	0	-0.060	-0.025	31.151	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	169	VAL	0	-0.008	0.000	30.241	0.003	0.003	0.000	0.000	0.000	0.000
123	A	170	GLU	-1	-0.846	-0.900	33.007	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	171	PRO	0	0.002	-0.015	34.261	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	172	ALA	0	-0.029	-0.008	34.417	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	173	THR	0	-0.031	-0.009	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	174	ALA	0	0.003	0.002	29.798	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	175	PRO	0	-0.002	0.005	30.114	0.005	0.005	0.000	0.000	0.000	0.000
129	A	176	ASN	0	-0.001	-0.020	29.761	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	177	PHE	0	0.091	0.045	26.507	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	178	GLY	0	0.039	0.034	27.157	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	179	PRO	0	-0.011	0.003	25.365	0.003	0.003	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.018	0.009	22.187	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	181	LYS	1	0.818	0.908	26.467	0.112	0.112	0.000	0.000	0.000	0.000
135	A	182	VAL	0	0.024	0.001	25.994	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	183	PHE	0	0.008	0.005	28.122	0.013	0.013	0.000	0.000	0.000	0.000
137	A	184	TYR	0	0.011	-0.012	28.499	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	185	PRO	0	-0.073	-0.034	28.340	0.010	0.010	0.000	0.000	0.000	0.000
139	A	186	GLY	0	0.059	0.038	31.240	0.010	0.010	0.000	0.000	0.000	0.000
140	A	187	PRO	0	0.001	-0.002	30.454	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	188	GLY	0	-0.005	-0.009	28.886	0.007	0.007	0.000	0.000	0.000	0.000
142	A	189	HIS	0	-0.073	-0.030	20.925	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	190	THR	0	0.052	0.000	23.616	0.001	0.001	0.000	0.000	0.000	0.000
144	A	191	SER	0	0.074	0.026	26.689	0.006	0.006	0.000	0.000	0.000	0.000
145	A	192	ASP	-1	-0.765	-0.823	25.192	-0.201	-0.201	0.000	0.000	0.000	0.000
146	A	193	ASN	0	-0.002	0.010	24.619	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	194	ILE	0	-0.025	0.003	24.551	0.019	0.019	0.000	0.000	0.000	0.000
148	A	195	THR	0	-0.081	-0.040	24.055	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	196	VAL	0	0.012	-0.007	23.192	0.012	0.012	0.000	0.000	0.000	0.000
150	A	197	GLY	0	0.035	0.027	24.679	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	198	ILE	0	-0.037	-0.015	21.519	0.000	0.000	0.000	0.000	0.000	0.000
152	A	199	ASP	-1	-0.820	-0.908	26.198	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	200	GLY	0	-0.001	0.003	28.410	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	201	THR	0	-0.098	-0.062	25.003	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	202	ASP	-1	-0.797	-0.876	27.242	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	203	ILE	0	-0.040	-0.017	21.574	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	204	ALA	0	-0.004	0.000	24.383	0.006	0.006	0.000	0.000	0.000	0.000
158	A	205	PHE	0	-0.016	0.000	16.646	0.000	0.000	0.000	0.000	0.000	0.000
159	A	206	GLY	0	0.053	0.013	21.757	0.013	0.013	0.000	0.000	0.000	0.000
160	A	207	GLY	0	0.054	0.024	19.454	0.012	0.012	0.000	0.000	0.000	0.000
161	A	208	CYS	0	-0.062	-0.015	18.430	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	209	LEU	0	0.012	0.043	20.494	0.019	0.019	0.000	0.000	0.000	0.000
163	A	210	ILE	0	-0.050	-0.007	23.094	0.018	0.018	0.000	0.000	0.000	0.000
164	A	211	LYS	1	0.869	0.937	21.014	0.189	0.189	0.000	0.000	0.000	0.000
165	A	212	ASP	-1	-0.751	-0.870	20.159	-0.184	-0.184	0.000	0.000	0.000	0.000
166	A	213	SER	0	-0.079	-0.084	22.461	0.017	0.017	0.000	0.000	0.000	0.000
167	A	214	LYS	1	0.822	0.912	22.399	0.146	0.146	0.000	0.000	0.000	0.000
168	A	215	ALA	0	0.009	0.025	22.211	0.012	0.012	0.000	0.000	0.000	0.000
169	A	216	LYS	1	0.921	0.948	23.578	0.092	0.092	0.000	0.000	0.000	0.000
170	A	217	SER	0	0.020	0.010	24.967	0.005	0.005	0.000	0.000	0.000	0.000
171	A	218	LEU	0	0.019	0.013	24.524	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	219	GLY	0	0.002	0.005	22.199	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	220	ASN	0	0.003	-0.011	20.900	0.023	0.023	0.000	0.000	0.000	0.000
174	A	221	LEU	0	0.020	0.001	23.820	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	222	GLY	0	-0.010	0.008	25.809	0.007	0.007	0.000	0.000	0.000	0.000
176	A	223	ASP	-1	-0.805	-0.888	24.265	-0.177	-0.177	0.000	0.000	0.000	0.000
177	A	224	ALA	0	-0.045	-0.012	27.326	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	225	ASP	-1	-0.762	-0.857	28.932	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	226	THR	0	-0.028	-0.043	30.964	0.000	0.000	0.000	0.000	0.000	0.000
180	A	227	GLU	-1	-0.822	-0.878	33.132	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	228	HIS	0	-0.051	-0.053	34.437	0.006	0.006	0.000	0.000	0.000	0.000
182	A	229	TYR	0	-0.007	-0.018	25.230	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	230	ALA	0	0.012	-0.001	31.625	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	231	ALA	0	-0.024	0.002	33.880	0.002	0.002	0.000	0.000	0.000	0.000
185	A	232	SER	0	0.035	-0.007	30.648	0.002	0.002	0.000	0.000	0.000	0.000
186	A	233	ALA	0	-0.004	-0.011	29.408	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	234	ARG	1	0.744	0.818	30.401	0.082	0.082	0.000	0.000	0.000	0.000
188	A	235	ALA	0	0.012	0.022	32.882	0.002	0.002	0.000	0.000	0.000	0.000
189	A	236	PHE	0	0.050	0.016	25.014	0.000	0.000	0.000	0.000	0.000	0.000
190	A	237	GLY	0	-0.024	-0.015	30.222	0.000	0.000	0.000	0.000	0.000	0.000
191	A	238	ALA	0	-0.033	-0.023	31.589	0.004	0.004	0.000	0.000	0.000	0.000
192	A	239	ALA	0	0.011	0.022	31.475	0.005	0.005	0.000	0.000	0.000	0.000
193	A	240	PHE	0	0.016	0.008	28.225	0.002	0.002	0.000	0.000	0.000	0.000
194	A	241	PRO	0	-0.025	-0.001	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	242	LYS	1	0.913	0.933	32.945	0.077	0.077	0.000	0.000	0.000	0.000
196	A	243	ALA	0	0.017	0.041	27.259	0.003	0.003	0.000	0.000	0.000	0.000
197	A	244	SER	0	-0.036	-0.050	28.132	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	245	MET	0	-0.029	-0.005	21.484	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	246	ILE	0	-0.005	-0.004	22.839	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	247	VAL	0	0.032	0.008	16.974	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	248	MET	0	-0.024	-0.003	17.690	0.033	0.033	0.000	0.000	0.000	0.000
202	A	249	SER	0	0.056	0.017	15.360	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	250	HIS	1	0.753	0.859	13.003	0.462	0.462	0.000	0.000	0.000	0.000
204	A	251	SER	0	0.014	-0.001	14.903	0.020	0.020	0.000	0.000	0.000	0.000
205	A	252	ALA	0	-0.005	-0.004	15.260	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	253	PRO	0	-0.026	-0.021	15.737	0.038	0.038	0.000	0.000	0.000	0.000
207	A	254	ASP	-1	-0.745	-0.835	18.897	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	255	SER	0	0.015	0.008	22.236	0.005	0.005	0.000	0.000	0.000	0.000
209	A	256	ARG	1	0.883	0.917	25.901	0.103	0.103	0.000	0.000	0.000	0.000
210	A	257	ALA	0	-0.010	0.005	27.712	0.003	0.003	0.000	0.000	0.000	0.000
211	A	258	ALA	0	0.029	0.019	23.935	0.005	0.005	0.000	0.000	0.000	0.000
212	A	259	ILE	0	0.023	0.020	25.844	0.001	0.001	0.000	0.000	0.000	0.000
213	A	260	THR	0	-0.036	-0.018	28.189	0.008	0.008	0.000	0.000	0.000	0.000
214	A	261	HIS	0	-0.048	-0.033	26.234	0.012	0.012	0.000	0.000	0.000	0.000
215	A	262	THR	0	0.017	0.013	26.097	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	263	ALA	0	0.018	0.004	28.215	0.004	0.004	0.000	0.000	0.000	0.000
217	A	264	ARG	1	0.961	0.984	31.887	0.080	0.080	0.000	0.000	0.000	0.000
218	A	265	MET	0	-0.050	-0.015	25.664	0.007	0.007	0.000	0.000	0.000	0.000
219	A	266	ALA	0	0.020	0.019	30.721	0.004	0.004	0.000	0.000	0.000	0.000
220	A	267	ASP	-1	-0.792	-0.865	32.227	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	268	LYS	1	0.780	0.874	33.848	0.071	0.071	0.000	0.000	0.000	0.000
222	A	269	LEU	0	0.005	-0.001	30.208	0.003	0.003	0.000	0.000	0.000	0.000
223	A	270	ARG	1	0.893	0.945	34.257	0.072	0.072	0.000	0.000	0.000	0.000
224	A	271	LEU	0	-0.032	-0.026	36.592	0.003	0.003	0.000	0.000	0.000	0.000
225	A	272	GLU	-1	-0.810	-0.882	34.850	-0.062	-0.062	0.000	0.000	0.000	0.000
226	A	273	HIS	0	0.036	0.024	32.365	0.000	0.000	0.000	0.000	0.000	0.000
227	A	274	HIS	1	0.827	0.911	35.769	0.076	0.076	0.000	0.000	0.000	0.000
228	A	275	HIS	0	-0.082	-0.030	40.649	0.004	0.004	0.000	0.000	0.000	0.000
229	A	276	HIS	0	0.002	0.011	40.455	0.004	0.004	0.000	0.000	0.000	0.000
230	A	277	HIS	0	-0.042	-0.023	45.496	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:SER)