FMO DATABASE

FMODB ID: K9QY3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2677152.847697
FMO2-HF: Nuclear repulsion	2591150.276461
FMO2-HF: Total energy	-86002.571236
FMO2-MP2: Total energy	-86253.131109

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.
1.824	4.109	0.072	-0.832	-1.525	0

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 : -0.013 / 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	-0.008	0.004	3.808	1.504	2.709	-0.015	-0.517	-0.673	0.002
4	A	51	PHE	0	0.048	0.021	6.385	-0.097	-0.097	0.000	0.000	0.000	0.000
5	A	52	ARG	1	0.949	0.977	9.972	0.381	0.381	0.000	0.000	0.000	0.000
6	A	53	GLN	0	-0.006	0.006	13.115	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	54	LEU	0	-0.078	-0.048	16.452	0.000	0.000	0.000	0.000	0.000	0.000
8	A	55	ALA	0	0.044	0.020	19.298	0.015	0.015	0.000	0.000	0.000	0.000
9	A	56	PRO	0	0.012	0.004	20.918	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	57	ASN	0	-0.048	-0.025	21.607	0.010	0.010	0.000	0.000	0.000	0.000
11	A	58	VAL	0	0.046	0.032	18.890	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	59	TRP	0	0.042	0.018	14.166	0.010	0.010	0.000	0.000	0.000	0.000
13	A	60	GLN	0	0.002	-0.006	12.256	0.065	0.065	0.000	0.000	0.000	0.000
14	A	61	HIS	0	-0.076	-0.010	9.772	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	62	THR	0	0.022	-0.026	6.856	0.191	0.191	0.000	0.000	0.000	0.000
16	A	63	SER	0	-0.010	0.007	5.013	-0.817	-0.817	0.000	0.000	0.000	0.000
17	A	64	TYR	0	-0.001	-0.024	3.399	0.687	1.041	0.003	-0.053	-0.304	0.000
18	A	65	LEU	0	0.035	0.019	5.613	0.254	0.254	0.000	0.000	0.000	0.000
19	A	66	ASP	-1	-0.922	-0.955	8.205	0.513	0.513	0.000	0.000	0.000	0.000
20	A	67	MET	0	-0.018	-0.004	10.008	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	68	PRO	0	0.056	0.025	13.541	0.025	0.025	0.000	0.000	0.000	0.000
22	A	69	GLY	0	-0.011	-0.010	16.446	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	70	PHE	0	-0.072	-0.041	14.863	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	71	GLY	0	0.024	0.033	12.350	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	72	ALA	0	0.002	-0.007	7.002	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	73	VAL	0	0.011	0.013	8.935	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	74	ALA	0	0.009	0.003	8.171	-0.180	-0.180	0.000	0.000	0.000	0.000
28	A	75	SER	0	-0.013	-0.007	8.891	0.315	0.315	0.000	0.000	0.000	0.000
29	A	76	ASN	0	-0.033	0.000	9.837	-0.400	-0.400	0.000	0.000	0.000	0.000
30	A	77	GLY	0	0.098	0.037	12.313	0.095	0.095	0.000	0.000	0.000	0.000
31	A	78	LEU	0	-0.051	-0.029	14.355	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	79	ILE	0	0.013	0.021	12.007	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	80	VAL	0	0.018	0.001	16.570	0.019	0.019	0.000	0.000	0.000	0.000
34	A	81	ARG	1	0.946	0.994	20.147	0.046	0.046	0.000	0.000	0.000	0.000
35	A	82	ASP	-1	-0.846	-0.929	21.816	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	83	GLY	0	0.017	0.008	25.337	0.003	0.003	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.001	-0.005	25.597	0.004	0.004	0.000	0.000	0.000	0.000
38	A	85	ARG	1	0.816	0.886	23.564	0.083	0.083	0.000	0.000	0.000	0.000
39	A	86	VAL	0	0.013	0.017	17.241	0.000	0.000	0.000	0.000	0.000	0.000
40	A	87	LEU	0	-0.029	-0.015	20.537	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	88	VAL	0	0.010	0.002	15.118	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	89	VAL	0	-0.035	0.004	17.321	0.022	0.022	0.000	0.000	0.000	0.000
43	A	90	ASP	-1	-0.715	-0.882	15.654	-0.386	-0.386	0.000	0.000	0.000	0.000
44	A	91	THR	0	-0.018	0.000	13.274	0.008	0.008	0.000	0.000	0.000	0.000
45	A	92	ALA	0	-0.052	-0.017	8.075	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	93	TRP	0	0.001	-0.017	7.634	0.332	0.332	0.000	0.000	0.000	0.000
47	A	94	THR	0	0.050	0.024	7.673	0.146	0.146	0.000	0.000	0.000	0.000
48	A	95	ASP	-1	-0.735	-0.873	10.059	-0.458	-0.458	0.000	0.000	0.000	0.000
49	A	96	ASP	-1	-0.896	-0.938	8.003	-0.475	-0.475	0.000	0.000	0.000	0.000
50	A	97	GLN	0	-0.024	-0.025	3.854	-0.012	0.120	-0.001	-0.017	-0.115	0.000
51	A	98	THR	0	0.033	0.004	6.841	0.134	0.134	0.000	0.000	0.000	0.000
52	A	99	ALA	0	0.031	0.019	9.799	0.125	0.125	0.000	0.000	0.000	0.000
53	A	100	GLN	0	-0.039	-0.028	2.714	-0.749	-0.155	0.085	-0.245	-0.433	-0.002
54	A	101	ILE	0	-0.020	-0.005	7.258	0.305	0.305	0.000	0.000	0.000	0.000
55	A	102	LEU	0	0.005	0.002	9.068	0.125	0.125	0.000	0.000	0.000	0.000
56	A	103	ASN	0	0.000	0.003	8.951	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	104	TRP	0	0.018	0.007	8.446	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	105	ILE	0	0.018	0.015	10.394	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.819	0.916	13.777	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	107	GLN	0	-0.019	-0.030	12.244	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	108	GLU	-1	-0.941	-0.966	12.488	0.262	0.262	0.000	0.000	0.000	0.000
62	A	109	ILE	0	-0.086	-0.041	15.278	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	110	ASN	0	-0.010	0.011	17.290	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	111	LEU	0	-0.035	-0.013	19.029	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	112	PRO	0	-0.015	0.004	19.431	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	113	VAL	0	0.045	0.010	16.545	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	114	ALA	0	-0.037	-0.015	19.986	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	115	LEU	0	-0.032	-0.017	21.817	0.003	0.003	0.000	0.000	0.000	0.000
69	A	116	ALA	0	0.019	0.013	18.573	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	117	VAL	0	-0.020	-0.008	20.405	0.018	0.018	0.000	0.000	0.000	0.000
71	A	118	VAL	0	0.029	0.010	18.535	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	119	THR	0	-0.088	-0.103	19.581	0.029	0.029	0.000	0.000	0.000	0.000
73	A	120	HIS	0	-0.019	-0.016	18.026	0.038	0.038	0.000	0.000	0.000	0.000
74	A	121	ALA	0	0.077	0.012	20.828	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	122	HIS	1	0.866	0.947	18.452	0.208	0.208	0.000	0.000	0.000	0.000
76	A	123	GLN	0	0.116	0.051	13.702	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	124	ASP	-1	-0.904	-0.978	13.043	-0.420	-0.420	0.000	0.000	0.000	0.000
78	A	125	LYS	1	0.724	0.863	13.543	0.473	0.473	0.000	0.000	0.000	0.000
79	A	126	MET	0	0.000	0.041	16.088	0.017	0.017	0.000	0.000	0.000	0.000
80	A	127	GLY	0	0.076	0.051	13.766	0.037	0.037	0.000	0.000	0.000	0.000
81	A	128	GLY	0	-0.056	-0.032	13.271	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	129	MET	0	-0.033	-0.007	13.982	0.016	0.016	0.000	0.000	0.000	0.000
83	A	130	ASP	-1	-0.846	-0.919	17.107	-0.165	-0.165	0.000	0.000	0.000	0.000
84	A	131	ALA	0	-0.041	-0.021	13.340	0.024	0.024	0.000	0.000	0.000	0.000
85	A	132	LEU	0	-0.038	-0.024	15.205	0.030	0.030	0.000	0.000	0.000	0.000
86	A	133	HIS	0	0.042	0.038	17.160	0.029	0.029	0.000	0.000	0.000	0.000
87	A	134	ALA	0	-0.011	0.015	17.332	0.022	0.022	0.000	0.000	0.000	0.000
88	A	135	ALA	0	-0.060	-0.021	16.711	0.019	0.019	0.000	0.000	0.000	0.000
89	A	136	GLY	0	-0.024	-0.013	18.834	0.014	0.014	0.000	0.000	0.000	0.000
90	A	137	ILE	0	-0.067	-0.019	17.155	0.007	0.007	0.000	0.000	0.000	0.000
91	A	138	ALA	0	-0.014	0.001	21.302	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	139	THR	0	0.026	-0.016	20.307	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	140	TYR	0	-0.035	-0.033	23.147	0.020	0.020	0.000	0.000	0.000	0.000
94	A	141	ALA	0	0.077	0.041	23.734	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	142	ASN	0	0.036	0.026	25.437	0.023	0.023	0.000	0.000	0.000	0.000
96	A	143	ALA	0	0.039	0.010	28.101	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.015	-0.009	29.700	0.001	0.001	0.000	0.000	0.000	0.000
98	A	145	SER	0	-0.004	-0.068	24.657	0.000	0.000	0.000	0.000	0.000	0.000
99	A	146	ASN	0	0.006	-0.006	26.036	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	147	GLN	0	-0.073	-0.039	27.483	0.002	0.002	0.000	0.000	0.000	0.000
101	A	148	LEU	0	0.003	0.009	26.751	0.005	0.005	0.000	0.000	0.000	0.000
102	A	149	ALA	0	0.016	-0.003	23.552	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	150	PRO	0	0.014	0.018	24.551	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	151	GLN	0	-0.022	-0.008	26.390	0.004	0.004	0.000	0.000	0.000	0.000
105	A	152	GLU	-1	-0.944	-0.964	22.561	-0.150	-0.150	0.000	0.000	0.000	0.000
106	A	153	GLY	0	-0.030	-0.015	22.452	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	154	MET	0	-0.082	-0.011	17.492	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	155	VAL	0	0.015	0.011	20.299	0.019	0.019	0.000	0.000	0.000	0.000
109	A	156	ALA	0	-0.008	-0.011	21.806	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	157	ALA	0	-0.003	-0.022	23.404	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	158	GLN	0	-0.001	-0.010	24.261	0.015	0.015	0.000	0.000	0.000	0.000
112	A	159	HIS	1	0.844	0.929	26.728	0.116	0.116	0.000	0.000	0.000	0.000
113	A	160	SER	0	0.046	0.016	27.784	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	161	LEU	0	-0.048	-0.007	26.913	0.006	0.006	0.000	0.000	0.000	0.000
115	A	162	THR	0	-0.004	-0.035	30.851	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	163	PHE	0	-0.019	-0.024	29.128	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	164	ALA	0	0.053	0.041	35.228	0.004	0.004	0.000	0.000	0.000	0.000
118	A	165	ALA	0	0.021	0.001	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	166	ASN	0	-0.047	-0.029	38.284	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	167	GLY	0	0.086	0.048	34.566	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	168	TRP	0	-0.037	-0.005	31.240	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	169	VAL	0	0.001	0.001	30.990	0.003	0.003	0.000	0.000	0.000	0.000
123	A	170	GLU	-1	-0.861	-0.892	33.491	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	171	PRO	0	0.019	-0.003	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	172	ALA	0	-0.023	-0.005	34.857	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	173	THR	0	-0.038	-0.021	32.697	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	174	ALA	0	-0.009	-0.001	30.152	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	175	PRO	0	-0.018	0.002	30.656	0.003	0.003	0.000	0.000	0.000	0.000
129	A	176	ASN	0	-0.008	-0.025	30.027	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	177	PHE	0	0.092	0.036	27.230	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	178	GLY	0	0.028	0.028	27.274	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	179	PRO	0	-0.037	-0.016	25.688	0.002	0.002	0.000	0.000	0.000	0.000
133	A	180	LEU	0	-0.005	0.007	22.795	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	181	LYS	1	0.890	0.959	26.829	0.093	0.093	0.000	0.000	0.000	0.000
135	A	182	VAL	0	0.025	0.005	26.714	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	183	PHE	0	-0.002	0.001	28.227	0.010	0.010	0.000	0.000	0.000	0.000
137	A	184	TYR	0	-0.010	-0.023	28.694	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	185	PRO	0	-0.078	-0.035	28.250	0.008	0.008	0.000	0.000	0.000	0.000
139	A	186	GLY	0	0.066	0.043	31.302	0.007	0.007	0.000	0.000	0.000	0.000
140	A	187	PRO	0	0.005	-0.006	30.559	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	188	GLY	0	0.043	0.029	28.609	0.006	0.006	0.000	0.000	0.000	0.000
142	A	189	HIS	0	-0.053	-0.011	21.159	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	190	THR	0	0.050	0.018	23.697	0.001	0.001	0.000	0.000	0.000	0.000
144	A	191	SER	0	0.051	0.008	26.670	0.000	0.000	0.000	0.000	0.000	0.000
145	A	192	ASP	-1	-0.717	-0.793	25.515	-0.156	-0.156	0.000	0.000	0.000	0.000
146	A	193	ASN	0	-0.038	-0.013	24.671	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	194	ILE	0	-0.008	0.015	24.499	0.016	0.016	0.000	0.000	0.000	0.000
148	A	195	THR	0	-0.079	-0.041	24.085	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	196	VAL	0	0.017	-0.003	23.049	0.012	0.012	0.000	0.000	0.000	0.000
150	A	197	GLY	0	0.030	0.027	24.327	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	198	ILE	0	-0.032	-0.011	21.529	0.002	0.002	0.000	0.000	0.000	0.000
152	A	199	ASP	-1	-0.870	-0.943	26.145	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	200	GLY	0	-0.002	0.001	28.473	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	201	THR	0	-0.083	-0.050	24.833	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	202	ASP	-1	-0.877	-0.932	26.791	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	203	ILE	0	-0.028	-0.032	20.962	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	204	ALA	0	-0.005	0.001	23.818	0.009	0.009	0.000	0.000	0.000	0.000
158	A	205	PHE	0	-0.031	-0.017	16.754	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	206	GLY	0	0.051	0.007	21.534	0.016	0.016	0.000	0.000	0.000	0.000
160	A	207	GLY	0	0.066	0.040	19.349	0.013	0.013	0.000	0.000	0.000	0.000
161	A	208	CYS	0	-0.060	-0.032	18.870	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	209	LEU	0	0.012	0.032	20.632	0.015	0.015	0.000	0.000	0.000	0.000
163	A	210	ILE	0	-0.045	0.000	23.107	0.017	0.017	0.000	0.000	0.000	0.000
164	A	211	LYS	1	0.878	0.943	20.955	0.166	0.166	0.000	0.000	0.000	0.000
165	A	212	ASP	-1	-0.760	-0.901	20.019	-0.169	-0.169	0.000	0.000	0.000	0.000
166	A	213	SER	0	-0.083	-0.078	22.084	0.019	0.019	0.000	0.000	0.000	0.000
167	A	214	LYS	1	0.869	0.941	22.258	0.121	0.121	0.000	0.000	0.000	0.000
168	A	215	ALA	0	0.011	0.034	22.336	0.009	0.009	0.000	0.000	0.000	0.000
169	A	216	LYS	1	0.950	0.965	23.610	0.077	0.077	0.000	0.000	0.000	0.000
170	A	217	SER	0	0.008	-0.001	25.024	0.005	0.005	0.000	0.000	0.000	0.000
171	A	218	LEU	0	0.045	0.016	24.661	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	219	GLY	0	-0.009	0.007	22.553	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	220	ASN	0	-0.012	-0.018	21.005	0.022	0.022	0.000	0.000	0.000	0.000
174	A	221	LEU	0	0.009	-0.019	24.263	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	222	GLY	0	-0.028	0.001	26.377	0.005	0.005	0.000	0.000	0.000	0.000
176	A	223	ASP	-1	-0.841	-0.917	25.249	-0.121	-0.121	0.000	0.000	0.000	0.000
177	A	224	ALA	0	-0.058	-0.023	27.378	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	225	ASP	-1	-0.803	-0.875	28.844	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	226	THR	0	0.014	-0.023	31.714	0.000	0.000	0.000	0.000	0.000	0.000
180	A	227	GLU	-1	-0.883	-0.912	33.455	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	228	HIS	0	-0.044	-0.045	34.626	0.005	0.005	0.000	0.000	0.000	0.000
182	A	229	TYR	0	-0.016	-0.021	25.396	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	230	ALA	0	0.014	-0.006	31.582	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	231	ALA	0	-0.016	-0.012	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	232	SER	0	0.041	0.000	30.538	0.001	0.001	0.000	0.000	0.000	0.000
186	A	233	ALA	0	-0.007	-0.008	29.312	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	234	ARG	1	0.767	0.842	30.261	0.069	0.069	0.000	0.000	0.000	0.000
188	A	235	ALA	0	0.017	0.029	32.825	0.002	0.002	0.000	0.000	0.000	0.000
189	A	236	PHE	0	0.045	0.017	25.027	0.000	0.000	0.000	0.000	0.000	0.000
190	A	237	GLY	0	-0.023	-0.019	30.276	0.000	0.000	0.000	0.000	0.000	0.000
191	A	238	ALA	0	-0.027	-0.019	31.447	0.003	0.003	0.000	0.000	0.000	0.000
192	A	239	ALA	0	0.006	0.029	31.447	0.005	0.005	0.000	0.000	0.000	0.000
193	A	240	PHE	0	0.005	0.010	28.376	0.002	0.002	0.000	0.000	0.000	0.000
194	A	241	PRO	0	-0.020	-0.007	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	242	LYS	1	0.920	0.940	32.773	0.063	0.063	0.000	0.000	0.000	0.000
196	A	243	ALA	0	0.026	0.052	27.068	0.001	0.001	0.000	0.000	0.000	0.000
197	A	244	SER	0	0.005	-0.014	27.824	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	245	MET	0	-0.019	0.002	20.950	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	246	ILE	0	-0.005	-0.010	22.671	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	247	VAL	0	0.019	0.013	16.845	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	248	MET	0	-0.033	-0.004	17.695	0.027	0.027	0.000	0.000	0.000	0.000
202	A	249	SER	0	0.046	0.004	15.469	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	250	HIS	1	0.805	0.902	13.039	0.363	0.363	0.000	0.000	0.000	0.000
204	A	251	SER	0	0.027	0.034	14.661	0.006	0.006	0.000	0.000	0.000	0.000
205	A	252	ALA	0	-0.015	-0.007	14.692	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	253	PRO	0	-0.021	-0.022	15.334	0.037	0.037	0.000	0.000	0.000	0.000
207	A	254	ASP	-1	-0.729	-0.830	18.537	-0.132	-0.132	0.000	0.000	0.000	0.000
208	A	255	SER	0	0.019	0.008	21.945	0.008	0.008	0.000	0.000	0.000	0.000
209	A	256	ARG	1	0.864	0.904	25.669	0.089	0.089	0.000	0.000	0.000	0.000
210	A	257	ALA	0	-0.034	-0.015	27.403	0.003	0.003	0.000	0.000	0.000	0.000
211	A	258	ALA	0	0.041	0.022	23.952	0.006	0.006	0.000	0.000	0.000	0.000
212	A	259	ILE	0	0.014	0.021	25.903	0.001	0.001	0.000	0.000	0.000	0.000
213	A	260	THR	0	-0.032	-0.019	28.213	0.007	0.007	0.000	0.000	0.000	0.000
214	A	261	HIS	0	-0.058	-0.037	26.010	0.011	0.011	0.000	0.000	0.000	0.000
215	A	262	THR	0	0.037	0.017	26.007	0.000	0.000	0.000	0.000	0.000	0.000
216	A	263	ALA	0	0.019	-0.001	28.253	0.004	0.004	0.000	0.000	0.000	0.000
217	A	264	ARG	1	0.952	0.979	31.703	0.070	0.070	0.000	0.000	0.000	0.000
218	A	265	MET	0	-0.065	-0.012	25.722	0.007	0.007	0.000	0.000	0.000	0.000
219	A	266	ALA	0	0.015	0.019	30.745	0.004	0.004	0.000	0.000	0.000	0.000
220	A	267	ASP	-1	-0.775	-0.867	32.233	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	268	LYS	1	0.914	0.947	33.946	0.059	0.059	0.000	0.000	0.000	0.000
222	A	269	LEU	0	0.018	0.018	30.859	0.003	0.003	0.000	0.000	0.000	0.000
223	A	270	ARG	1	0.889	0.937	34.315	0.059	0.059	0.000	0.000	0.000	0.000
224	A	271	LEU	0	-0.042	-0.048	36.792	0.003	0.003	0.000	0.000	0.000	0.000
225	A	272	GLU	-1	-0.983	-0.973	35.319	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	273	HIS	0	-0.008	-0.019	32.478	0.000	0.000	0.000	0.000	0.000	0.000
227	A	274	HIS	1	0.834	0.895	36.150	0.060	0.060	0.000	0.000	0.000	0.000
228	A	275	HIS	0	-0.058	0.001	40.805	0.003	0.003	0.000	0.000	0.000	0.000
229	A	276	HIS	0	0.006	0.028	40.730	0.003	0.003	0.000	0.000	0.000	0.000
230	A	277	HIS	0	-0.003	0.002	45.434	-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)