FMO DATABASE

FMODB ID: 49G2N

Calculation Name: 3PG4-A-Xray372

Preferred Name: Beta-lactamase NDM-1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2676988.635793
FMO2-HF: Nuclear repulsion	2590985.270256
FMO2-HF: Total energy	-86003.365537
FMO2-MP2: Total energy	-86253.879753

3D Structure Molmil

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.
1.517	3.673	-0.002	-0.798	-1.359	0.001

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 : -0.011 / q_NPA : -0.016

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	-0.018	-0.007	3.808	1.673	2.857	-0.014	-0.508	-0.662	0.002
4	A	51	PHE	0	0.048	0.023	6.308	-0.143	-0.143	0.000	0.000	0.000	0.000
5	A	52	ARG	1	0.965	0.985	9.972	0.390	0.390	0.000	0.000	0.000	0.000
6	A	53	GLN	0	-0.013	0.000	13.097	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	54	LEU	0	-0.076	-0.042	16.567	0.005	0.005	0.000	0.000	0.000	0.000
8	A	55	ALA	0	0.041	0.016	19.282	0.017	0.017	0.000	0.000	0.000	0.000
9	A	56	PRO	0	0.025	0.008	20.918	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	57	ASN	0	-0.056	-0.034	21.577	0.010	0.010	0.000	0.000	0.000	0.000
11	A	58	VAL	0	0.049	0.037	18.922	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	59	TRP	0	0.038	0.016	14.214	0.013	0.013	0.000	0.000	0.000	0.000
13	A	60	GLN	0	-0.023	-0.018	11.710	0.095	0.095	0.000	0.000	0.000	0.000
14	A	61	HIS	0	-0.070	-0.024	9.745	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	62	THR	0	0.021	-0.015	7.047	0.199	0.199	0.000	0.000	0.000	0.000
16	A	63	SER	0	0.007	0.016	5.103	-0.832	-0.832	0.000	0.000	0.000	0.000
17	A	64	TYR	0	-0.002	-0.022	3.604	0.797	1.121	0.001	-0.044	-0.282	0.000
18	A	65	LEU	0	0.032	0.018	5.647	0.202	0.202	0.000	0.000	0.000	0.000
19	A	66	ASP	-1	-0.924	-0.955	8.219	0.405	0.405	0.000	0.000	0.000	0.000
20	A	67	MET	0	-0.012	-0.002	10.020	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	68	PRO	0	0.070	0.027	13.528	0.028	0.028	0.000	0.000	0.000	0.000
22	A	69	GLY	0	-0.025	-0.012	16.457	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	70	PHE	0	-0.073	-0.043	14.837	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	71	GLY	0	0.026	0.034	12.306	0.002	0.002	0.000	0.000	0.000	0.000
25	A	72	ALA	0	0.004	-0.005	6.940	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	73	VAL	0	0.005	0.008	8.904	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	74	ALA	0	0.019	0.010	8.192	-0.202	-0.202	0.000	0.000	0.000	0.000
28	A	75	SER	0	-0.008	0.004	8.954	0.327	0.327	0.000	0.000	0.000	0.000
29	A	76	ASN	0	-0.023	-0.015	9.913	-0.412	-0.412	0.000	0.000	0.000	0.000
30	A	77	GLY	0	0.085	0.054	12.390	0.100	0.100	0.000	0.000	0.000	0.000
31	A	78	LEU	0	-0.063	-0.034	14.445	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	79	ILE	0	0.012	0.018	11.849	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	80	VAL	0	0.018	0.001	16.495	0.023	0.023	0.000	0.000	0.000	0.000
34	A	81	ARG	1	0.929	0.987	20.070	0.057	0.057	0.000	0.000	0.000	0.000
35	A	82	ASP	-1	-0.843	-0.934	21.739	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	83	GLY	0	0.026	0.013	25.261	0.003	0.003	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.001	-0.006	25.523	0.004	0.004	0.000	0.000	0.000	0.000
38	A	85	ARG	1	0.787	0.878	23.516	0.098	0.098	0.000	0.000	0.000	0.000
39	A	86	VAL	0	0.008	0.012	17.185	0.001	0.001	0.000	0.000	0.000	0.000
40	A	87	LEU	0	-0.018	-0.011	20.469	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	88	VAL	0	0.002	-0.004	15.009	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	89	VAL	0	-0.029	0.004	17.261	0.026	0.026	0.000	0.000	0.000	0.000
43	A	90	ASP	-1	-0.732	-0.886	15.942	-0.425	-0.425	0.000	0.000	0.000	0.000
44	A	91	THR	0	-0.008	0.007	13.355	0.006	0.006	0.000	0.000	0.000	0.000
45	A	92	ALA	0	-0.037	-0.010	8.151	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	93	TRP	0	0.017	-0.015	7.828	0.359	0.359	0.000	0.000	0.000	0.000
47	A	94	THR	0	0.057	0.019	7.801	0.154	0.154	0.000	0.000	0.000	0.000
48	A	95	ASP	-1	-0.733	-0.864	10.128	-0.530	-0.530	0.000	0.000	0.000	0.000
49	A	96	ASP	-1	-0.905	-0.942	8.185	-0.573	-0.573	0.000	0.000	0.000	0.000
50	A	97	GLN	0	-0.009	-0.006	3.918	0.043	0.178	-0.001	-0.018	-0.117	0.000
51	A	98	THR	0	0.031	-0.006	6.814	0.115	0.115	0.000	0.000	0.000	0.000
52	A	99	ALA	0	0.024	0.018	9.844	0.132	0.132	0.000	0.000	0.000	0.000
53	A	100	GLN	0	-0.030	-0.026	3.281	-1.192	-0.679	0.012	-0.228	-0.298	-0.001
54	A	101	ILE	0	-0.018	-0.003	7.212	0.322	0.322	0.000	0.000	0.000	0.000
55	A	102	LEU	0	0.003	0.002	9.002	0.146	0.146	0.000	0.000	0.000	0.000
56	A	103	ASN	0	0.001	0.001	9.165	0.014	0.014	0.000	0.000	0.000	0.000
57	A	104	TRP	0	0.030	0.009	8.332	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	105	ILE	0	0.023	0.018	10.328	0.002	0.002	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.847	0.933	13.707	0.009	0.009	0.000	0.000	0.000	0.000
60	A	107	GLN	0	-0.047	-0.042	12.260	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	108	GLU	-1	-0.927	-0.957	12.346	0.276	0.276	0.000	0.000	0.000	0.000
62	A	109	ILE	0	-0.085	-0.047	15.278	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	110	ASN	0	-0.040	-0.005	17.225	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	111	LEU	0	-0.030	-0.009	18.964	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	112	PRO	0	-0.005	0.007	19.365	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	113	VAL	0	0.032	0.004	16.442	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	114	ALA	0	-0.038	-0.014	19.920	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	115	LEU	0	-0.029	-0.015	21.757	0.004	0.004	0.000	0.000	0.000	0.000
69	A	116	ALA	0	0.021	0.012	18.484	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	117	VAL	0	-0.028	-0.013	20.344	0.021	0.021	0.000	0.000	0.000	0.000
71	A	118	VAL	0	0.023	0.015	18.449	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	119	THR	0	-0.061	-0.080	19.679	0.030	0.030	0.000	0.000	0.000	0.000
73	A	120	HIS	0	-0.002	-0.012	18.206	0.042	0.042	0.000	0.000	0.000	0.000
74	A	121	ALA	0	0.040	0.009	20.884	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	122	HIS	1	0.805	0.886	18.814	0.224	0.224	0.000	0.000	0.000	0.000
76	A	123	GLN	0	0.089	0.039	13.095	0.013	0.013	0.000	0.000	0.000	0.000
77	A	124	ASP	-1	-0.881	-0.952	13.075	-0.466	-0.466	0.000	0.000	0.000	0.000
78	A	125	LYS	1	0.743	0.857	13.723	0.496	0.496	0.000	0.000	0.000	0.000
79	A	126	MET	0	-0.019	0.001	16.145	0.018	0.018	0.000	0.000	0.000	0.000
80	A	127	GLY	0	0.054	0.042	13.816	0.041	0.041	0.000	0.000	0.000	0.000
81	A	128	GLY	0	-0.049	-0.026	13.318	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	129	MET	0	-0.025	-0.005	14.053	0.016	0.016	0.000	0.000	0.000	0.000
83	A	130	ASP	-1	-0.827	-0.916	17.317	-0.191	-0.191	0.000	0.000	0.000	0.000
84	A	131	ALA	0	-0.036	-0.021	13.276	0.027	0.027	0.000	0.000	0.000	0.000
85	A	132	LEU	0	-0.040	-0.024	15.282	0.031	0.031	0.000	0.000	0.000	0.000
86	A	133	HIS	0	0.047	0.032	17.116	0.033	0.033	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.011	0.015	17.314	0.025	0.025	0.000	0.000	0.000	0.000
88	A	135	ALA	0	-0.058	-0.022	16.653	0.021	0.021	0.000	0.000	0.000	0.000
89	A	136	GLY	0	-0.021	-0.010	18.794	0.017	0.017	0.000	0.000	0.000	0.000
90	A	137	ILE	0	-0.070	-0.021	17.115	0.008	0.008	0.000	0.000	0.000	0.000
91	A	138	ALA	0	-0.020	-0.002	21.250	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	139	THR	0	0.021	-0.010	20.359	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	140	TYR	0	-0.028	-0.030	23.096	0.022	0.022	0.000	0.000	0.000	0.000
94	A	141	ALA	0	0.080	0.044	23.772	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	142	ASN	0	0.019	0.009	25.508	0.025	0.025	0.000	0.000	0.000	0.000
96	A	143	ALA	0	0.038	0.010	28.165	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.017	-0.010	29.884	0.001	0.001	0.000	0.000	0.000	0.000
98	A	145	SER	0	0.018	-0.036	24.684	0.001	0.001	0.000	0.000	0.000	0.000
99	A	146	ASN	0	-0.014	-0.014	26.122	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	147	GLN	0	-0.061	-0.031	27.545	0.003	0.003	0.000	0.000	0.000	0.000
101	A	148	LEU	0	0.007	0.006	26.862	0.006	0.006	0.000	0.000	0.000	0.000
102	A	149	ALA	0	-0.003	-0.008	23.519	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	150	PRO	0	0.025	0.023	24.597	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	151	GLN	0	-0.024	-0.004	26.431	0.006	0.006	0.000	0.000	0.000	0.000
105	A	152	GLU	-1	-0.899	-0.925	22.080	-0.183	-0.183	0.000	0.000	0.000	0.000
106	A	153	GLY	0	-0.012	-0.006	22.487	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	154	MET	0	-0.078	-0.014	17.697	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	155	VAL	0	0.007	0.008	20.450	0.021	0.021	0.000	0.000	0.000	0.000
109	A	156	ALA	0	-0.011	-0.012	21.869	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	157	ALA	0	0.006	-0.017	23.465	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	158	GLN	0	-0.001	-0.006	24.219	0.020	0.020	0.000	0.000	0.000	0.000
112	A	159	HIS	1	0.827	0.919	26.672	0.138	0.138	0.000	0.000	0.000	0.000
113	A	160	SER	0	0.048	0.019	27.812	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	161	LEU	0	-0.041	-0.003	27.030	0.006	0.006	0.000	0.000	0.000	0.000
115	A	162	THR	0	-0.017	-0.035	30.924	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	163	PHE	0	-0.005	-0.018	29.161	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	164	ALA	0	0.050	0.039	35.295	0.005	0.005	0.000	0.000	0.000	0.000
118	A	165	ALA	0	0.027	0.003	37.622	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	166	ASN	0	-0.048	-0.029	38.253	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	167	GLY	0	0.085	0.051	34.649	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	168	TRP	0	-0.041	-0.007	31.366	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	169	VAL	0	-0.003	0.000	30.788	0.003	0.003	0.000	0.000	0.000	0.000
123	A	170	GLU	-1	-0.852	-0.899	33.544	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	171	PRO	0	0.017	-0.008	34.792	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	172	ALA	0	-0.030	-0.008	34.793	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	173	THR	0	-0.033	-0.015	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	174	ALA	0	-0.011	-0.003	30.062	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	175	PRO	0	-0.007	0.006	30.689	0.004	0.004	0.000	0.000	0.000	0.000
129	A	176	ASN	0	-0.002	-0.021	29.961	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	177	PHE	0	0.102	0.049	26.762	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	178	GLY	0	0.044	0.037	27.202	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	179	PRO	0	-0.025	-0.012	25.546	0.003	0.003	0.000	0.000	0.000	0.000
133	A	180	LEU	0	-0.002	0.008	22.574	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	181	LYS	1	0.835	0.932	26.757	0.105	0.105	0.000	0.000	0.000	0.000
135	A	182	VAL	0	0.021	0.005	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	183	PHE	0	0.008	0.004	28.312	0.011	0.011	0.000	0.000	0.000	0.000
137	A	184	TYR	0	0.005	-0.016	28.777	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	185	PRO	0	-0.076	-0.034	28.269	0.008	0.008	0.000	0.000	0.000	0.000
139	A	186	GLY	0	0.062	0.044	31.382	0.008	0.008	0.000	0.000	0.000	0.000
140	A	187	PRO	0	-0.008	-0.015	30.628	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	188	GLY	0	0.028	0.011	28.677	0.006	0.006	0.000	0.000	0.000	0.000
142	A	189	HIS	0	-0.065	-0.022	21.241	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	190	THR	0	0.058	0.014	23.678	0.002	0.002	0.000	0.000	0.000	0.000
144	A	191	SER	0	0.064	0.018	26.730	0.004	0.004	0.000	0.000	0.000	0.000
145	A	192	ASP	-1	-0.768	-0.832	25.460	-0.175	-0.175	0.000	0.000	0.000	0.000
146	A	193	ASN	0	-0.001	0.016	24.744	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	194	ILE	0	-0.028	0.004	24.699	0.018	0.018	0.000	0.000	0.000	0.000
148	A	195	THR	0	-0.074	-0.037	24.166	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	196	VAL	0	0.012	-0.007	23.189	0.012	0.012	0.000	0.000	0.000	0.000
150	A	197	GLY	0	0.034	0.035	24.411	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	198	ILE	0	-0.029	-0.013	21.495	0.001	0.001	0.000	0.000	0.000	0.000
152	A	199	ASP	-1	-0.855	-0.942	26.160	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	200	GLY	0	0.003	0.007	28.409	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	201	THR	0	-0.078	-0.049	24.740	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	202	ASP	-1	-0.819	-0.880	26.820	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	203	ILE	0	-0.038	-0.027	21.127	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	204	ALA	0	-0.002	0.001	23.885	0.009	0.009	0.000	0.000	0.000	0.000
158	A	205	PHE	0	-0.031	-0.008	16.676	0.001	0.001	0.000	0.000	0.000	0.000
159	A	206	GLY	0	0.056	0.009	21.609	0.017	0.017	0.000	0.000	0.000	0.000
160	A	207	GLY	0	0.061	0.032	19.414	0.013	0.013	0.000	0.000	0.000	0.000
161	A	208	CYS	0	-0.047	-0.012	18.811	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	209	LEU	0	0.000	0.032	20.693	0.017	0.017	0.000	0.000	0.000	0.000
163	A	210	ILE	0	-0.048	-0.009	23.218	0.018	0.018	0.000	0.000	0.000	0.000
164	A	211	LYS	1	0.866	0.935	21.288	0.166	0.166	0.000	0.000	0.000	0.000
165	A	212	ASP	-1	-0.757	-0.877	19.850	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	213	SER	0	-0.070	-0.086	22.116	0.019	0.019	0.000	0.000	0.000	0.000
167	A	214	LYS	1	0.847	0.923	22.286	0.129	0.129	0.000	0.000	0.000	0.000
168	A	215	ALA	0	0.016	0.032	22.346	0.010	0.010	0.000	0.000	0.000	0.000
169	A	216	LYS	1	0.943	0.961	23.624	0.082	0.082	0.000	0.000	0.000	0.000
170	A	217	SER	0	0.011	0.001	25.030	0.005	0.005	0.000	0.000	0.000	0.000
171	A	218	LEU	0	0.033	0.013	24.682	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	219	GLY	0	-0.006	0.009	22.578	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	220	ASN	0	-0.005	-0.012	21.258	0.021	0.021	0.000	0.000	0.000	0.000
174	A	221	LEU	0	0.012	-0.018	24.288	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	222	GLY	0	-0.025	0.002	26.403	0.006	0.006	0.000	0.000	0.000	0.000
176	A	223	ASP	-1	-0.808	-0.903	24.696	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	224	ALA	0	-0.056	-0.015	27.372	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	225	ASP	-1	-0.796	-0.869	28.891	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	226	THR	0	-0.015	-0.043	31.508	0.000	0.000	0.000	0.000	0.000	0.000
180	A	227	GLU	-1	-0.829	-0.896	33.497	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	228	HIS	0	-0.060	-0.057	34.647	0.006	0.006	0.000	0.000	0.000	0.000
182	A	229	TYR	0	-0.001	-0.003	25.402	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	230	ALA	0	0.019	-0.007	31.636	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	231	ALA	0	-0.024	-0.014	33.533	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	232	SER	0	0.054	0.017	30.715	0.002	0.002	0.000	0.000	0.000	0.000
186	A	233	ALA	0	-0.014	-0.012	29.379	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	234	ARG	1	0.763	0.822	30.320	0.074	0.074	0.000	0.000	0.000	0.000
188	A	235	ALA	0	0.014	0.027	32.970	0.002	0.002	0.000	0.000	0.000	0.000
189	A	236	PHE	0	0.049	0.018	25.096	0.000	0.000	0.000	0.000	0.000	0.000
190	A	237	GLY	0	-0.024	-0.018	30.347	0.000	0.000	0.000	0.000	0.000	0.000
191	A	238	ALA	0	-0.036	-0.024	31.512	0.004	0.004	0.000	0.000	0.000	0.000
192	A	239	ALA	0	0.006	0.031	31.513	0.005	0.005	0.000	0.000	0.000	0.000
193	A	240	PHE	0	0.010	0.005	28.227	0.003	0.003	0.000	0.000	0.000	0.000
194	A	241	PRO	0	-0.012	0.001	31.015	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	242	LYS	1	0.914	0.939	32.841	0.069	0.069	0.000	0.000	0.000	0.000
196	A	243	ALA	0	0.017	0.044	27.155	0.002	0.002	0.000	0.000	0.000	0.000
197	A	244	SER	0	-0.040	-0.055	27.885	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	245	MET	0	-0.020	-0.001	21.112	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	246	ILE	0	-0.007	-0.010	22.649	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	247	VAL	0	0.019	0.007	16.889	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	248	MET	0	-0.029	-0.001	17.757	0.028	0.028	0.000	0.000	0.000	0.000
202	A	249	SER	0	0.045	0.006	15.542	-0.065	-0.065	0.000	0.000	0.000	0.000
203	A	250	HIS	1	0.772	0.868	12.949	0.406	0.406	0.000	0.000	0.000	0.000
204	A	251	SER	0	0.009	0.005	14.693	0.006	0.006	0.000	0.000	0.000	0.000
205	A	252	ALA	0	-0.024	-0.010	14.675	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	253	PRO	0	-0.010	-0.015	15.437	0.039	0.039	0.000	0.000	0.000	0.000
207	A	254	ASP	-1	-0.741	-0.819	18.585	-0.129	-0.129	0.000	0.000	0.000	0.000
208	A	255	SER	0	0.017	0.009	21.986	0.007	0.007	0.000	0.000	0.000	0.000
209	A	256	ARG	1	0.864	0.899	25.713	0.095	0.095	0.000	0.000	0.000	0.000
210	A	257	ALA	0	-0.032	-0.014	27.467	0.003	0.003	0.000	0.000	0.000	0.000
211	A	258	ALA	0	0.039	0.022	24.005	0.006	0.006	0.000	0.000	0.000	0.000
212	A	259	ILE	0	0.015	0.019	25.943	0.000	0.000	0.000	0.000	0.000	0.000
213	A	260	THR	0	-0.031	-0.020	28.263	0.007	0.007	0.000	0.000	0.000	0.000
214	A	261	HIS	0	-0.047	-0.030	26.171	0.011	0.011	0.000	0.000	0.000	0.000
215	A	262	THR	0	0.031	0.018	26.098	0.000	0.000	0.000	0.000	0.000	0.000
216	A	263	ALA	0	0.014	-0.005	28.293	0.004	0.004	0.000	0.000	0.000	0.000
217	A	264	ARG	1	0.957	0.985	31.748	0.075	0.075	0.000	0.000	0.000	0.000
218	A	265	MET	0	-0.051	-0.008	25.833	0.007	0.007	0.000	0.000	0.000	0.000
219	A	266	ALA	0	0.009	0.011	30.687	0.004	0.004	0.000	0.000	0.000	0.000
220	A	267	ASP	-1	-0.778	-0.848	32.271	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	268	LYS	1	0.773	0.863	34.146	0.062	0.062	0.000	0.000	0.000	0.000
222	A	269	LEU	0	0.014	0.004	30.379	0.003	0.003	0.000	0.000	0.000	0.000
223	A	270	ARG	1	0.884	0.945	34.345	0.065	0.065	0.000	0.000	0.000	0.000
224	A	271	LEU	0	-0.015	-0.025	36.828	0.003	0.003	0.000	0.000	0.000	0.000
225	A	272	GLU	-1	-0.834	-0.884	35.128	-0.054	-0.054	0.000	0.000	0.000	0.000
226	A	273	HIS	0	0.007	-0.001	32.681	0.000	0.000	0.000	0.000	0.000	0.000
227	A	274	HIS	1	0.834	0.908	36.202	0.066	0.066	0.000	0.000	0.000	0.000
228	A	275	HIS	0	-0.066	-0.011	40.839	0.004	0.004	0.000	0.000	0.000	0.000
229	A	276	HIS	0	0.019	0.033	40.441	0.004	0.004	0.000	0.000	0.000	0.000
230	A	277	HIS	0	-0.046	-0.025	45.459	-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)