FMO DATABASE

FMODB ID: JQ769

Calculation Name: 2VPI-A-Xray372

Preferred Name: GMP synthase [glutamine-hydrolyzing]

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2VPI

Chain ID: A

ChEMBL ID: CHEMBL5721

UniProt ID: P49915

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	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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1992376.174295
FMO2-HF: Nuclear repulsion	1921094.09249
FMO2-HF: Total energy	-71282.081805
FMO2-MP2: Total energy	-71489.570309

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:24:MET)

Summations of interaction energy for fragment #1(A:24: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.
-4.636	1.138	7.289	-5.959	-7.104	-0.021

Interaction energy analysis for fragmet #1(A:24:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.009

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	26	GLY	0	-0.090	-0.048	3.831	-0.795	0.920	-0.014	-0.875	-0.826	0.004
4	A	27	ALA	0	-0.001	0.024	2.929	0.770	1.339	0.071	-0.208	-0.432	0.001
5	A	28	VAL	0	-0.034	-0.035	4.952	0.211	0.253	-0.001	-0.007	-0.033	0.000
6	A	29	VAL	0	0.024	0.027	5.888	0.132	0.132	0.000	0.000	0.000	0.000
7	A	30	ILE	0	-0.051	-0.029	7.481	0.100	0.100	0.000	0.000	0.000	0.000
8	A	31	LEU	0	-0.003	0.006	10.550	0.147	0.147	0.000	0.000	0.000	0.000
9	A	32	ASP	-1	-0.795	-0.914	13.401	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	33	ALA	0	-0.027	-0.014	16.749	0.050	0.050	0.000	0.000	0.000	0.000
11	A	34	GLY	0	-0.006	0.001	19.960	0.015	0.015	0.000	0.000	0.000	0.000
12	A	35	ALA	0	0.010	-0.011	21.375	0.015	0.015	0.000	0.000	0.000	0.000
13	A	36	GLN	0	-0.027	-0.018	20.505	0.012	0.012	0.000	0.000	0.000	0.000
14	A	37	TYR	0	-0.009	0.006	17.796	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	38	GLY	0	0.069	0.019	14.942	0.021	0.021	0.000	0.000	0.000	0.000
16	A	39	LYS	1	0.966	0.977	15.347	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.021	-0.009	17.171	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	41	ILE	0	0.039	0.005	14.319	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	42	ASP	-1	-0.753	-0.836	11.369	-0.460	-0.460	0.000	0.000	0.000	0.000
20	A	43	ARG	1	0.901	0.953	13.867	0.141	0.141	0.000	0.000	0.000	0.000
21	A	44	ARG	1	0.733	0.839	16.572	0.246	0.246	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.037	0.014	10.579	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	46	ARG	1	0.902	0.926	9.605	0.361	0.361	0.000	0.000	0.000	0.000
24	A	47	GLU	-1	-0.791	-0.846	13.834	-0.296	-0.296	0.000	0.000	0.000	0.000
25	A	48	LEU	0	-0.061	-0.019	15.355	0.042	0.042	0.000	0.000	0.000	0.000
26	A	49	PHE	0	-0.021	-0.006	14.009	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.006	0.013	9.155	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	51	GLN	0	-0.029	-0.015	3.636	-0.841	-0.535	0.003	-0.081	-0.228	0.000
29	A	52	SER	0	-0.034	-0.048	6.906	-0.484	-0.484	0.000	0.000	0.000	0.000
30	A	53	GLU	-1	-0.868	-0.924	4.285	-0.028	0.128	-0.001	-0.013	-0.143	0.000
31	A	54	ILE	0	-0.053	-0.022	7.233	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	55	PHE	0	-0.004	-0.008	6.046	0.139	0.139	0.000	0.000	0.000	0.000
33	A	56	PRO	0	0.017	0.015	10.618	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	57	LEU	0	0.023	0.026	13.193	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	58	GLU	-1	-0.902	-0.968	15.447	0.274	0.274	0.000	0.000	0.000	0.000
36	A	59	THR	0	-0.066	-0.043	9.332	0.129	0.129	0.000	0.000	0.000	0.000
37	A	60	PRO	0	-0.012	-0.004	12.579	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	61	ALA	0	0.002	-0.015	11.357	0.069	0.069	0.000	0.000	0.000	0.000
39	A	62	PHE	0	-0.018	-0.019	10.917	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.066	0.042	9.520	0.027	0.027	0.000	0.000	0.000	0.000
41	A	64	ILE	0	0.031	0.013	6.457	0.435	0.435	0.000	0.000	0.000	0.000
42	A	65	LYS	1	0.897	0.931	6.159	-0.372	-0.372	0.000	0.000	0.000	0.000
43	A	66	GLU	-1	-0.949	-0.982	7.295	0.681	0.681	0.000	0.000	0.000	0.000
44	A	67	GLN	0	0.000	0.004	2.954	-3.459	-2.030	0.093	-0.506	-1.016	0.002
45	A	68	GLY	0	0.005	0.017	2.110	-1.826	-1.690	6.846	-3.776	-3.207	-0.024
46	A	69	PHE	0	-0.013	0.012	3.259	-3.808	-2.505	0.293	-0.482	-1.114	-0.004
47	A	70	ARG	1	0.892	0.952	4.437	3.067	3.185	-0.001	-0.011	-0.105	0.000
48	A	71	ALA	0	-0.024	-0.017	7.618	0.574	0.574	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.008	0.009	8.230	-0.239	-0.239	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.006	0.004	10.737	0.079	0.079	0.000	0.000	0.000	0.000
51	A	74	ILE	0	0.013	0.021	13.247	0.053	0.053	0.000	0.000	0.000	0.000
52	A	75	SER	0	0.019	0.002	15.660	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	76	GLY	0	0.031	0.028	18.697	0.029	0.029	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.001	-0.003	26.488	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	87	PRO	0	-0.024	-0.022	21.619	0.014	0.014	0.000	0.000	0.000	0.000
56	A	88	TRP	0	0.004	0.007	17.755	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	89	PHE	0	0.024	0.007	17.076	0.014	0.014	0.000	0.000	0.000	0.000
58	A	90	ASP	-1	-0.732	-0.861	15.304	0.129	0.129	0.000	0.000	0.000	0.000
59	A	91	PRO	0	0.007	-0.007	16.853	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	92	ALA	0	0.024	0.002	16.474	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	93	ILE	0	-0.013	-0.011	12.723	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	94	PHE	0	-0.024	-0.010	14.273	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	95	THR	0	-0.033	-0.026	16.815	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.041	-0.010	11.050	0.000	0.000	0.000	0.000	0.000	0.000
65	A	97	GLY	0	-0.005	-0.001	14.146	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	98	LYS	1	0.865	0.945	7.803	1.412	1.412	0.000	0.000	0.000	0.000
67	A	99	PRO	0	0.023	0.015	11.848	0.106	0.106	0.000	0.000	0.000	0.000
68	A	100	VAL	0	-0.006	-0.007	12.685	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	101	LEU	0	-0.008	0.006	14.802	0.060	0.060	0.000	0.000	0.000	0.000
70	A	102	GLY	0	0.016	-0.002	16.398	0.005	0.005	0.000	0.000	0.000	0.000
71	A	103	ILE	0	-0.010	-0.020	18.169	0.009	0.009	0.000	0.000	0.000	0.000
72	A	104	CYS	0	0.004	-0.006	20.851	0.031	0.031	0.000	0.000	0.000	0.000
73	A	105	TYR	0	0.012	0.010	20.885	0.001	0.001	0.000	0.000	0.000	0.000
74	A	106	GLY	0	0.026	0.010	19.681	0.012	0.012	0.000	0.000	0.000	0.000
75	A	107	MET	0	-0.040	0.007	20.490	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	108	GLN	0	-0.008	-0.006	22.829	0.002	0.002	0.000	0.000	0.000	0.000
77	A	109	MET	0	-0.025	-0.008	21.129	0.012	0.012	0.000	0.000	0.000	0.000
78	A	110	MET	0	-0.031	0.008	18.553	0.015	0.015	0.000	0.000	0.000	0.000
79	A	111	ASN	0	0.010	0.004	21.913	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	112	LYS	1	0.958	0.991	25.364	0.041	0.041	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.050	-0.020	20.926	0.015	0.015	0.000	0.000	0.000	0.000
82	A	114	PHE	0	-0.024	-0.019	20.706	0.002	0.002	0.000	0.000	0.000	0.000
83	A	115	GLY	0	0.025	0.020	25.881	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	116	GLY	0	0.006	0.014	28.433	0.005	0.005	0.000	0.000	0.000	0.000
85	A	117	THR	0	-0.068	-0.043	30.056	0.007	0.007	0.000	0.000	0.000	0.000
86	A	118	VAL	0	-0.021	-0.026	28.707	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	119	HIS	0	-0.003	0.009	32.044	0.007	0.007	0.000	0.000	0.000	0.000
88	A	120	LYS	1	0.835	0.887	30.263	0.028	0.028	0.000	0.000	0.000	0.000
89	A	121	LYS	1	0.934	0.951	34.088	0.017	0.017	0.000	0.000	0.000	0.000
90	A	122	SER	0	0.041	0.042	34.375	0.001	0.001	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.043	-0.005	32.706	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	124	ARG	1	0.976	0.970	35.302	0.049	0.049	0.000	0.000	0.000	0.000
93	A	125	GLU	-1	-0.927	-0.960	37.019	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.841	-0.898	32.408	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	127	GLY	0	0.011	-0.001	33.638	0.006	0.006	0.000	0.000	0.000	0.000
96	A	128	VAL	0	-0.025	-0.014	32.553	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	129	PHE	0	-0.006	0.004	33.787	0.007	0.007	0.000	0.000	0.000	0.000
98	A	130	ASN	0	-0.006	-0.008	34.074	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.079	-0.036	30.262	0.008	0.008	0.000	0.000	0.000	0.000
100	A	132	SER	0	-0.005	-0.010	34.948	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	133	VAL	0	-0.007	-0.022	29.871	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.856	-0.918	30.513	-0.200	-0.200	0.000	0.000	0.000	0.000
103	A	135	ASN	0	-0.004	-0.045	29.841	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	136	THR	0	-0.143	-0.072	30.274	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	137	CYS	0	-0.067	-0.004	25.759	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	138	SER	0	0.005	-0.035	22.527	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	139	LEU	0	-0.014	-0.014	20.410	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	140	PHE	0	-0.025	-0.021	23.166	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.948	0.973	24.137	0.399	0.399	0.000	0.000	0.000	0.000
110	A	142	GLY	0	-0.015	-0.011	26.491	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.054	0.002	26.721	0.007	0.007	0.000	0.000	0.000	0.000
112	A	144	GLN	0	0.014	0.013	30.349	0.014	0.014	0.000	0.000	0.000	0.000
113	A	145	LYS	1	0.968	0.971	33.104	0.142	0.142	0.000	0.000	0.000	0.000
114	A	146	GLU	-1	-0.928	-0.946	35.484	-0.116	-0.116	0.000	0.000	0.000	0.000
115	A	147	GLU	-1	-0.779	-0.877	30.489	-0.209	-0.209	0.000	0.000	0.000	0.000
116	A	148	VAL	0	0.055	0.038	32.814	0.009	0.009	0.000	0.000	0.000	0.000
117	A	149	VAL	0	-0.023	-0.022	28.907	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	150	LEU	0	0.008	0.008	27.545	0.014	0.014	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.023	-0.019	28.596	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	152	THR	0	0.025	0.010	27.936	0.002	0.002	0.000	0.000	0.000	0.000
121	A	153	HIS	0	-0.080	-0.059	30.529	0.004	0.004	0.000	0.000	0.000	0.000
122	A	154	GLY	0	-0.004	-0.012	31.090	0.002	0.002	0.000	0.000	0.000	0.000
123	A	155	ASP	-1	-0.835	-0.893	29.812	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	156	SER	0	-0.024	-0.017	30.332	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	157	VAL	0	0.009	-0.002	28.161	0.009	0.009	0.000	0.000	0.000	0.000
126	A	158	ASP	-1	-0.822	-0.888	31.097	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.827	0.906	34.171	0.057	0.057	0.000	0.000	0.000	0.000
128	A	160	VAL	0	-0.015	-0.015	29.433	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	161	ALA	0	0.017	0.011	27.447	0.005	0.005	0.000	0.000	0.000	0.000
130	A	162	ASP	-1	-0.842	-0.922	29.539	-0.118	-0.118	0.000	0.000	0.000	0.000
131	A	163	GLY	0	-0.073	-0.044	27.941	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	164	PHE	0	-0.074	-0.037	22.457	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	165	LYS	1	0.982	0.996	27.964	0.190	0.190	0.000	0.000	0.000	0.000
134	A	166	VAL	0	-0.026	-0.020	28.755	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	167	VAL	0	-0.014	-0.008	26.507	0.003	0.003	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.053	0.029	29.472	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	169	ARG	1	0.888	0.956	31.204	0.124	0.124	0.000	0.000	0.000	0.000
138	A	170	SER	0	0.081	0.052	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.034	0.025	36.870	0.005	0.005	0.000	0.000	0.000	0.000
140	A	172	ASN	0	-0.030	-0.032	38.558	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	173	ILE	0	0.013	0.020	33.029	0.000	0.000	0.000	0.000	0.000	0.000
142	A	174	VAL	0	0.011	0.010	29.881	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.021	-0.007	29.849	0.002	0.002	0.000	0.000	0.000	0.000
144	A	176	GLY	0	0.035	0.008	26.614	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	177	ILE	0	-0.046	-0.019	24.495	0.017	0.017	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.067	0.030	23.855	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	179	ASN	0	0.040	0.034	22.900	0.009	0.009	0.000	0.000	0.000	0.000
148	A	180	GLU	-1	-0.722	-0.836	22.340	-0.382	-0.382	0.000	0.000	0.000	0.000
149	A	181	SER	0	-0.066	-0.022	22.232	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.914	0.958	20.079	0.202	0.202	0.000	0.000	0.000	0.000
151	A	183	LYS	1	0.871	0.940	17.240	0.606	0.606	0.000	0.000	0.000	0.000
152	A	184	LEU	0	-0.011	0.007	17.158	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	185	TYR	0	-0.019	-0.050	18.575	0.023	0.023	0.000	0.000	0.000	0.000
154	A	186	GLY	0	0.020	0.008	19.927	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	187	ALA	0	0.014	0.003	22.487	0.007	0.007	0.000	0.000	0.000	0.000
156	A	188	GLN	0	-0.007	-0.014	23.861	0.001	0.001	0.000	0.000	0.000	0.000
157	A	189	PHE	0	0.027	0.004	25.619	0.010	0.010	0.000	0.000	0.000	0.000
158	A	190	HIS	1	0.836	0.898	22.937	0.137	0.137	0.000	0.000	0.000	0.000
159	A	191	PRO	0	0.012	0.033	20.723	0.012	0.012	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.770	-0.884	19.518	-0.237	-0.237	0.000	0.000	0.000	0.000
161	A	193	VAL	0	-0.027	-0.015	21.178	0.012	0.012	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.025	0.010	24.577	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	195	LEU	0	0.009	-0.004	26.821	0.002	0.002	0.000	0.000	0.000	0.000
164	A	196	THR	0	-0.060	-0.031	26.111	0.012	0.012	0.000	0.000	0.000	0.000
165	A	197	GLU	-1	-0.911	-0.933	27.191	-0.178	-0.178	0.000	0.000	0.000	0.000
166	A	198	ASN	0	-0.026	-0.029	27.175	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	199	GLY	0	0.023	-0.003	24.197	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	200	LYS	1	0.839	0.901	18.674	0.367	0.367	0.000	0.000	0.000	0.000
169	A	201	VAL	0	0.013	0.017	21.045	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	202	ILE	0	0.028	0.031	21.243	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	203	LEU	0	-0.005	-0.011	16.771	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	204	LYS	1	0.956	0.985	17.192	0.349	0.349	0.000	0.000	0.000	0.000
173	A	205	ASN	0	-0.026	-0.024	18.292	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	206	PHE	0	0.001	-0.003	13.098	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	207	LEU	0	0.009	0.001	11.925	-0.084	-0.084	0.000	0.000	0.000	0.000
176	A	208	TYR	0	-0.048	-0.044	14.032	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	209	ASP	-1	-0.851	-0.895	16.391	-0.531	-0.531	0.000	0.000	0.000	0.000
178	A	210	ILE	0	-0.079	-0.023	16.408	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	211	ALA	0	0.011	0.002	12.059	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.010	0.012	13.048	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	213	CYS	0	-0.101	-0.043	10.731	-0.204	-0.204	0.000	0.000	0.000	0.000
182	A	214	SER	0	0.019	0.006	11.664	0.123	0.123	0.000	0.000	0.000	0.000
183	A	215	GLY	0	0.022	0.016	12.544	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	216	THR	0	-0.042	-0.027	13.056	0.120	0.120	0.000	0.000	0.000	0.000
185	A	217	PHE	0	0.017	0.015	12.284	-0.134	-0.134	0.000	0.000	0.000	0.000
186	A	218	THR	0	-0.007	-0.011	11.736	0.069	0.069	0.000	0.000	0.000	0.000
187	A	219	VAL	0	0.002	0.012	14.012	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:MET)