FMO DATABASE

FMODB ID: NN7VQ

Calculation Name: 1I1Q-B-Xray372

Preferred Name: Anthranilate synthase component 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1I1Q

Chain ID: B

ChEMBL ID: CHEMBL1075109

UniProt ID: P00898

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	192
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078867.364009
FMO2-HF: Nuclear repulsion	2005475.479451
FMO2-HF: Total energy	-73391.884558
FMO2-MP2: Total energy	-73603.713852

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(B:1:ALA)

Summations of interaction energy for fragment #1(B:1:ALA)

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.
-23.221	-19.261	13.19	-7.059	-10.093	0.018

Interaction energy analysis for fragmet #1(B:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.024

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	B	3	ILE	0	0.008	-0.005	2.852	-0.360	1.399	0.188	-0.621	-1.326	0.001
4	B	4	LEU	0	-0.024	-0.006	5.443	0.145	0.145	0.000	0.000	0.000	0.000
5	B	5	LEU	0	-0.019	-0.019	9.196	0.084	0.084	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.009	-0.008	10.771	-0.026	-0.026	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.765	-0.868	14.303	0.097	0.097	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.043	-0.038	16.729	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	9	ILE	0	-0.042	-0.028	19.688	0.002	0.002	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.742	-0.882	19.423	0.135	0.135	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.109	-0.052	20.785	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.020	-0.009	18.793	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.012	-0.017	14.717	0.047	0.047	0.000	0.000	0.000	0.000
14	B	14	TRP	0	0.026	-0.013	14.225	0.044	0.044	0.000	0.000	0.000	0.000
15	B	15	ASN	0	0.018	0.032	14.845	0.041	0.041	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.003	0.001	11.365	0.080	0.080	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.028	-0.021	10.343	0.149	0.149	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.921	-0.957	10.545	0.602	0.602	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.021	0.010	11.340	0.095	0.095	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.020	-0.005	5.445	0.238	0.238	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.893	0.924	7.383	0.377	0.377	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.007	0.013	9.122	-0.032	-0.032	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.109	-0.060	7.756	-0.357	-0.357	0.000	0.000	0.000	0.000
24	B	24	GLY	0	-0.014	-0.002	6.429	0.655	0.655	0.000	0.000	0.000	0.000
25	B	25	HIS	1	0.754	0.856	2.026	-23.124	-24.106	8.728	-3.552	-4.194	0.035
26	B	26	ASN	0	-0.012	-0.001	3.502	-1.481	-0.856	0.002	-0.167	-0.461	0.000
27	B	27	VAL	0	0.009	0.000	5.489	-0.425	-0.425	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.045	-0.018	7.933	0.014	0.014	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.003	0.011	11.044	0.007	0.007	0.000	0.000	0.000	0.000
30	B	30	TYR	0	-0.012	-0.003	13.529	-0.039	-0.039	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.887	0.937	16.317	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.015	0.005	19.248	-0.026	-0.026	0.000	0.000	0.000	0.000
33	B	33	HIS	0	0.065	0.028	20.326	0.004	0.004	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.068	-0.027	19.035	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	PRO	0	0.037	0.011	21.731	0.000	0.000	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.113	0.061	19.117	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.022	-0.005	18.440	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.032	0.010	19.250	-0.016	-0.016	0.000	0.000	0.000	0.000
39	B	39	LEU	0	0.010	0.009	14.993	-0.032	-0.032	0.000	0.000	0.000	0.000
40	B	40	ILE	0	0.010	0.004	14.543	-0.068	-0.068	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.838	-0.904	15.106	-0.286	-0.286	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.918	0.966	12.440	0.434	0.434	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.028	-0.011	9.397	-0.100	-0.100	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.085	-0.027	10.875	-0.126	-0.126	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.044	-0.027	12.557	0.029	0.029	0.000	0.000	0.000	0.000
46	B	46	MET	0	-0.099	-0.043	7.017	0.020	0.020	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.956	0.976	6.168	1.102	1.102	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.092	-0.040	2.304	0.287	0.687	1.425	-0.898	-0.927	0.001
49	B	49	PRO	0	0.024	0.004	3.602	-1.281	-0.766	0.017	-0.306	-0.226	-0.002
50	B	50	VAL	0	0.026	0.018	2.856	-0.203	0.267	0.216	-0.158	-0.528	-0.001
51	B	51	LEU	0	-0.014	0.003	5.577	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	52	MET	0	-0.004	0.002	6.959	0.106	0.106	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.021	-0.029	10.114	-0.044	-0.044	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.024	0.014	13.842	0.027	0.027	0.000	0.000	0.000	0.000
55	B	55	PRO	0	0.053	0.038	15.316	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.028	0.011	18.703	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	57	PRO	0	-0.025	-0.001	21.898	0.002	0.002	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.024	0.008	25.288	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.033	0.013	26.474	0.007	0.007	0.000	0.000	0.000	0.000
60	B	60	PRO	0	0.014	0.005	22.540	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.003	-0.008	23.968	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.993	-0.987	26.551	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ALA	0	0.027	0.018	22.041	0.004	0.004	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.011	-0.009	22.050	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.076	-0.041	19.885	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	MET	0	0.025	0.027	17.462	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	67	PRO	0	0.046	0.032	19.212	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.862	-0.935	21.163	-0.110	-0.110	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.013	-0.007	14.497	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.010	0.003	15.536	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.049	-0.023	17.780	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.814	0.889	19.097	0.139	0.139	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.050	-0.018	12.996	-0.037	-0.037	0.000	0.000	0.000	0.000
74	B	74	ARG	1	0.892	0.962	14.785	0.030	0.030	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.032	0.018	14.656	0.005	0.005	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.874	0.945	13.051	0.335	0.335	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.047	-0.026	8.271	-0.069	-0.069	0.000	0.000	0.000	0.000
78	B	78	PRO	0	0.032	0.028	6.369	0.056	0.056	0.000	0.000	0.000	0.000
79	B	79	ILE	0	-0.015	-0.019	8.620	-0.055	-0.055	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.007	-0.005	7.301	0.062	0.062	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.010	0.011	11.176	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.024	-0.024	12.234	0.032	0.032	0.000	0.000	0.000	0.000
83	B	83	CYM	-1	-0.825	-0.905	16.014	0.100	0.100	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.040	0.025	19.808	-0.011	-0.011	0.000	0.000	0.000	0.000
85	B	85	GLY	0	-0.002	-0.015	16.722	-0.018	-0.018	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.065	-0.046	17.731	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	GLN	0	-0.002	-0.007	18.687	-0.019	-0.019	0.000	0.000	0.000	0.000
88	B	88	ALA	0	0.047	0.036	18.987	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	89	ILE	0	-0.048	-0.023	14.582	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.001	-0.003	19.060	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.896	-0.953	22.418	0.008	0.008	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.041	-0.001	20.337	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.177	-0.132	17.616	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.030	-0.014	23.307	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.024	-0.005	26.738	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	TYR	0	-0.039	-0.011	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	VAL	0	0.039	-0.005	26.322	0.008	0.008	0.000	0.000	0.000	0.000
98	B	98	GLY	0	0.017	0.027	29.167	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	99	GLN	0	0.024	0.003	30.602	0.007	0.007	0.000	0.000	0.000	0.000
100	B	100	ALA	0	-0.024	0.014	32.287	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	GLY	0	0.008	0.008	33.693	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	GLU	-1	-0.935	-0.971	34.711	0.074	0.074	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.085	-0.035	29.816	0.005	0.005	0.000	0.000	0.000	0.000
104	B	104	LEU	0	0.006	0.008	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	105	HIS	0	-0.012	0.000	28.782	0.007	0.007	0.000	0.000	0.000	0.000
106	B	106	GLY	0	0.025	0.020	27.810	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.859	0.907	27.987	-0.105	-0.105	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.012	0.017	26.498	0.004	0.004	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.026	-0.009	26.736	-0.014	-0.014	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.018	-0.013	26.418	0.013	0.013	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.039	-0.002	21.530	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.875	-0.927	25.708	0.109	0.109	0.000	0.000	0.000	0.000
113	B	113	HIS	0	-0.023	-0.017	21.563	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.782	-0.894	21.104	0.146	0.146	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.004	0.014	21.499	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	116	GLN	0	-0.060	-0.042	19.659	-0.007	-0.007	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.018	-0.020	14.886	0.017	0.017	0.000	0.000	0.000	0.000
118	B	118	MET	0	0.016	0.021	12.630	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	PHE	0	0.012	0.000	14.129	0.043	0.043	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.018	0.009	17.047	-0.020	-0.020	0.000	0.000	0.000	0.000
121	B	121	GLY	0	-0.015	-0.014	17.696	0.035	0.035	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.054	-0.017	16.622	0.007	0.007	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.010	0.002	20.772	-0.021	-0.021	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.026	0.006	24.058	0.009	0.009	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.010	0.027	25.403	0.003	0.003	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.035	0.006	19.416	0.005	0.005	0.000	0.000	0.000	0.000
127	B	127	PRO	0	-0.008	-0.007	24.140	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	128	VAL	0	-0.009	0.000	20.763	0.023	0.023	0.000	0.000	0.000	0.000
129	B	129	ALA	0	-0.014	-0.008	21.792	-0.023	-0.023	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.950	0.972	22.640	-0.105	-0.105	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.016	-0.018	23.488	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	132	HIS	0	0.063	0.037	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	SER	0	-0.001	-0.011	26.679	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.024	0.000	26.042	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	135	VAL	0	0.004	-0.005	29.349	0.005	0.005	0.000	0.000	0.000	0.000
136	B	136	GLY	0	0.002	0.012	27.487	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	137	SER	0	-0.045	-0.035	27.592	0.007	0.007	0.000	0.000	0.000	0.000
138	B	138	ASN	0	-0.045	-0.022	29.142	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	139	VAL	0	0.053	0.027	24.247	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.013	0.025	25.564	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.014	0.012	26.393	0.006	0.006	0.000	0.000	0.000	0.000
142	B	142	GLY	0	-0.035	-0.025	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.030	-0.013	19.424	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	THR	0	0.015	0.008	20.776	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	ILE	0	0.020	0.005	21.297	0.011	0.011	0.000	0.000	0.000	0.000
146	B	146	ASN	0	-0.017	-0.007	17.544	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	147	ALA	0	0.031	0.006	21.383	0.015	0.015	0.000	0.000	0.000	0.000
148	B	148	HIS	0	-0.052	-0.029	23.297	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.088	0.028	26.327	0.008	0.008	0.000	0.000	0.000	0.000
150	B	150	ASN	0	0.003	0.017	28.726	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	GLY	0	0.020	-0.001	31.542	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	152	MET	0	-0.086	-0.027	28.492	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	153	VAL	0	0.039	0.014	23.561	0.008	0.008	0.000	0.000	0.000	0.000
154	B	154	MET	0	-0.046	-0.021	22.723	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.018	-0.003	18.519	0.021	0.021	0.000	0.000	0.000	0.000
156	B	156	VAL	0	0.001	0.011	18.710	-0.018	-0.018	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.838	0.913	16.030	-0.107	-0.107	0.000	0.000	0.000	0.000
158	B	158	HIS	0	0.079	0.041	16.064	-0.012	-0.012	0.000	0.000	0.000	0.000
159	B	159	ASP	-1	-0.864	-0.954	15.654	0.088	0.088	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.046	-0.040	15.723	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	161	ASP	-1	-0.751	-0.846	15.400	-0.063	-0.063	0.000	0.000	0.000	0.000
162	B	162	ARG	1	0.757	0.922	10.422	-0.099	-0.099	0.000	0.000	0.000	0.000
163	B	163	VAL	0	0.029	0.018	11.022	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	CYS	0	-0.048	-0.030	12.319	0.031	0.031	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.034	0.032	13.845	0.006	0.006	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.008	-0.005	12.649	0.005	0.005	0.000	0.000	0.000	0.000
167	B	167	GLN	0	0.032	0.014	17.678	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.019	-0.014	17.560	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	169	HIS	0	0.007	-0.011	17.990	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.025	0.011	14.062	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.775	-0.913	14.622	0.323	0.323	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.020	0.007	16.197	-0.022	-0.022	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.056	0.020	19.989	0.016	0.016	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.051	-0.033	22.030	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.050	-0.021	18.759	-0.022	-0.022	0.000	0.000	0.000	0.000
176	B	176	THR	0	0.026	0.014	19.516	0.030	0.030	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.005	-0.015	18.546	0.017	0.017	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.032	0.020	16.252	0.032	0.032	0.000	0.000	0.000	0.000
179	B	179	ALA	0	0.060	0.032	12.905	0.052	0.052	0.000	0.000	0.000	0.000
180	B	180	ARG	1	0.938	0.973	11.925	-0.315	-0.315	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.023	0.024	12.602	0.060	0.060	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.045	0.033	7.921	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.755	-0.863	6.919	2.965	2.965	0.000	0.000	0.000	0.000
184	B	184	GLN	0	-0.091	-0.052	8.075	0.062	0.062	0.000	0.000	0.000	0.000
185	B	185	THR	0	-0.011	-0.036	9.596	-0.135	-0.135	0.000	0.000	0.000	0.000
186	B	186	LEU	0	0.034	0.017	3.391	-0.525	-0.181	0.023	-0.080	-0.287	0.000
187	B	187	ALA	0	-0.037	0.003	5.441	-0.175	-0.175	0.000	0.000	0.000	0.000
188	B	188	TRP	0	-0.004	-0.002	6.988	-0.207	-0.207	0.000	0.000	0.000	0.000
189	B	189	ALA	0	0.001	-0.011	6.579	-0.125	-0.125	0.000	0.000	0.000	0.000
190	B	190	GLN	0	-0.044	-0.031	2.445	-2.089	-1.260	2.591	-1.277	-2.144	-0.016
191	B	191	GLN	0	-0.010	0.015	6.506	-0.088	-0.088	0.000	0.000	0.000	0.000
192	B	192	LYS	1	0.919	0.960	10.058	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ALA)