FMO DATABASE

FMODB ID: JQR69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2087398.783785
FMO2-HF: Nuclear repulsion	2014005.873008
FMO2-HF: Total energy	-73392.910777
FMO2-MP2: Total energy	-73604.668144

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.
-27.471	-27.279	20.887	-9.444	-11.631	0.013

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 : 0.036 / q_NPA : 0.039

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	0.015	0.002	2.524	-0.428	1.191	0.767	-0.753	-1.632	0.000
4	B	4	LEU	0	-0.022	-0.006	4.996	0.080	0.099	-0.001	-0.005	-0.012	0.000
5	B	5	LEU	0	-0.008	-0.012	8.627	0.076	0.076	0.000	0.000	0.000	0.000
6	B	6	LEU	0	0.014	-0.007	10.530	-0.026	-0.026	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.743	-0.848	14.029	0.171	0.171	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.035	-0.033	16.470	-0.055	-0.055	0.000	0.000	0.000	0.000
9	B	9	ILE	0	-0.039	-0.031	19.528	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.740	-0.876	18.822	0.191	0.191	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.097	-0.051	20.612	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.022	-0.005	18.147	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.003	-0.024	13.917	0.058	0.058	0.000	0.000	0.000	0.000
14	B	14	TRP	0	0.029	-0.006	13.564	0.073	0.073	0.000	0.000	0.000	0.000
15	B	15	ASN	0	0.006	0.013	14.196	0.044	0.044	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.008	0.005	10.408	0.087	0.087	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.008	-0.014	9.661	0.198	0.198	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.921	-0.953	10.128	0.710	0.710	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.008	0.001	10.931	0.109	0.109	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.025	-0.011	4.924	0.275	0.275	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.904	0.935	6.892	0.306	0.306	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.022	0.000	9.061	-0.039	-0.039	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.113	-0.065	7.583	-0.414	-0.414	0.000	0.000	0.000	0.000
24	B	24	GLY	0	-0.005	0.003	6.581	0.760	0.760	0.000	0.000	0.000	0.000
25	B	25	HIS	1	0.759	0.837	1.855	-24.848	-31.084	16.532	-5.422	-4.874	0.041
26	B	26	ASN	0	-0.021	-0.011	3.966	-1.428	-0.931	0.001	-0.119	-0.379	0.000
27	B	27	VAL	0	0.011	0.000	5.121	-0.092	-0.173	-0.001	-0.016	0.099	0.000
28	B	28	VAL	0	-0.058	-0.021	7.588	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.001	0.012	10.632	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	30	TYR	0	-0.003	-0.009	12.755	-0.058	-0.058	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.857	0.921	15.789	-0.063	-0.063	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.014	0.007	18.741	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	33	HIS	0	0.066	0.030	19.569	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.035	-0.005	18.355	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	35	PRO	0	0.053	0.016	20.570	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.033	0.032	18.561	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.033	-0.023	17.903	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.034	0.009	18.308	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.014	-0.005	14.247	-0.029	-0.029	0.000	0.000	0.000	0.000
40	B	40	ILE	0	0.014	0.007	13.650	-0.067	-0.067	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.827	-0.908	14.625	-0.276	-0.276	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.907	0.963	11.903	0.349	0.349	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.026	-0.009	8.646	-0.107	-0.107	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.053	-0.014	10.717	-0.121	-0.121	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.075	-0.034	12.759	0.032	0.032	0.000	0.000	0.000	0.000
46	B	46	MET	0	-0.091	-0.034	6.739	0.040	0.040	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.938	0.969	6.721	1.102	1.102	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.080	-0.042	2.536	0.100	0.529	0.956	-0.576	-0.809	-0.001
49	B	49	PRO	0	0.021	0.008	3.418	-1.704	-0.734	0.056	-0.556	-0.471	-0.004
50	B	50	VAL	0	0.021	0.010	2.406	-0.199	0.126	1.015	-0.396	-0.944	-0.004
51	B	51	LEU	0	-0.009	0.010	5.061	0.056	0.036	-0.001	-0.001	0.023	0.000
52	B	52	MET	0	-0.020	-0.012	6.357	0.117	0.117	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.013	-0.012	9.544	-0.050	-0.050	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.027	-0.004	13.362	0.021	0.021	0.000	0.000	0.000	0.000
55	B	55	PRO	0	0.043	0.029	15.096	-0.029	-0.029	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.026	0.020	18.491	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	57	PRO	0	-0.027	-0.001	21.551	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.020	0.014	24.779	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	VAL	0	-0.009	-0.012	26.074	0.008	0.008	0.000	0.000	0.000	0.000
60	B	60	PRO	0	0.010	-0.003	21.733	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.015	-0.012	23.069	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.921	-0.939	25.588	0.023	0.023	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.004	0.015	21.082	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	GLY	0	-0.030	-0.029	21.122	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.061	-0.040	18.978	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	MET	0	-0.004	0.021	16.654	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	67	PRO	0	0.068	0.040	18.595	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.853	-0.901	20.870	-0.106	-0.106	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.005	-0.013	14.127	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.015	0.000	15.028	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.040	-0.029	17.000	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.780	0.869	18.543	0.128	0.128	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.047	-0.028	12.527	-0.043	-0.043	0.000	0.000	0.000	0.000
74	B	74	ARG	1	0.885	0.953	13.961	0.035	0.035	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.004	0.007	14.187	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.894	0.962	12.720	0.369	0.369	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.060	-0.031	7.821	-0.089	-0.089	0.000	0.000	0.000	0.000
78	B	78	PRO	0	0.028	0.027	5.979	0.084	0.084	0.000	0.000	0.000	0.000
79	B	79	ILE	0	-0.023	-0.017	8.041	-0.033	-0.033	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.020	0.002	6.805	0.056	0.056	0.000	0.000	0.000	0.000
81	B	81	GLY	0	0.006	0.008	10.495	0.008	0.008	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.012	-0.023	12.193	0.030	0.030	0.000	0.000	0.000	0.000
83	B	83	CYM	-1	-0.862	-0.915	15.942	0.121	0.121	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.038	0.029	19.774	-0.011	-0.011	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.039	0.009	16.290	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.097	-0.044	16.803	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.002	-0.021	17.874	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	88	ALA	0	0.031	0.016	18.186	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	89	ILE	0	-0.049	-0.016	13.905	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.000	-0.001	18.440	-0.012	-0.012	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.822	-0.922	21.946	0.015	0.015	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.041	-0.020	19.568	-0.009	-0.009	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.128	-0.121	17.095	-0.013	-0.013	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.021	0.009	22.632	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	GLY	0	-0.026	-0.017	25.348	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	TYR	0	-0.048	-0.024	26.865	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	VAL	0	0.028	-0.001	25.956	0.008	0.008	0.000	0.000	0.000	0.000
98	B	98	GLY	0	0.013	0.018	28.455	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	99	GLN	0	0.037	0.016	30.500	0.010	0.010	0.000	0.000	0.000	0.000
100	B	100	ALA	0	-0.001	-0.007	32.391	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	GLY	0	0.017	0.012	33.359	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	102	GLU	-1	-0.899	-0.959	33.741	0.088	0.088	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.082	-0.040	28.862	0.005	0.005	0.000	0.000	0.000	0.000
104	B	104	LEU	0	-0.005	0.011	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	105	HIS	0	-0.023	-0.008	28.657	0.010	0.010	0.000	0.000	0.000	0.000
106	B	106	GLY	0	0.029	0.019	27.487	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.837	0.898	27.516	-0.124	-0.124	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.026	0.018	25.696	0.007	0.007	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.032	-0.007	26.286	-0.016	-0.016	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.029	-0.022	26.059	0.010	0.010	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.060	-0.016	21.299	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.866	-0.927	25.651	0.104	0.104	0.000	0.000	0.000	0.000
113	B	113	HIS	0	-0.036	-0.040	21.066	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.748	-0.877	20.215	0.128	0.128	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.014	0.032	21.134	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	116	GLN	0	-0.089	-0.061	18.936	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	117	ALA	0	0.000	-0.009	14.179	0.021	0.021	0.000	0.000	0.000	0.000
118	B	118	MET	0	0.018	0.021	12.246	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	PHE	0	0.027	0.006	13.629	0.053	0.053	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.018	0.010	16.561	-0.016	-0.016	0.000	0.000	0.000	0.000
121	B	121	GLY	0	-0.005	-0.009	17.451	0.034	0.034	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.043	-0.009	16.090	0.017	0.017	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.003	-0.002	20.291	-0.025	-0.025	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.024	0.012	23.553	0.009	0.009	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.039	0.031	25.375	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.032	0.023	19.153	0.003	0.003	0.000	0.000	0.000	0.000
127	B	127	PRO	0	0.005	-0.001	23.870	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	128	VAL	0	-0.021	-0.004	20.459	0.028	0.028	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.012	0.003	21.484	-0.025	-0.025	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.873	0.923	22.217	-0.119	-0.119	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.039	0.002	23.234	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	132	HIS	0	0.098	0.058	24.330	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	SER	0	-0.035	-0.018	26.003	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	134	LEU	0	-0.015	-0.008	25.328	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	135	VAL	0	0.018	0.017	28.913	0.005	0.005	0.000	0.000	0.000	0.000
136	B	136	GLY	0	0.034	0.029	26.282	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	137	SER	0	-0.039	-0.050	27.337	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	ASN	0	-0.020	-0.010	28.126	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	VAL	0	0.048	0.034	23.709	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.016	0.016	25.129	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.024	0.007	25.453	0.004	0.004	0.000	0.000	0.000	0.000
142	B	142	GLY	0	-0.021	-0.007	23.380	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.036	-0.018	18.807	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	THR	0	0.004	0.006	20.367	0.003	0.003	0.000	0.000	0.000	0.000
145	B	145	ILE	0	0.020	0.006	20.717	0.013	0.013	0.000	0.000	0.000	0.000
146	B	146	ASN	0	0.004	0.006	16.888	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	147	ALA	0	0.012	-0.003	20.988	0.014	0.014	0.000	0.000	0.000	0.000
148	B	148	HIS	0	-0.043	-0.031	22.691	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.066	0.014	25.999	0.009	0.009	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.038	-0.017	28.479	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	GLY	0	0.042	0.036	30.463	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	152	MET	0	-0.066	-0.015	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	VAL	0	0.033	0.014	23.164	0.008	0.008	0.000	0.000	0.000	0.000
154	B	154	MET	0	-0.031	-0.012	22.677	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.032	-0.013	18.159	0.026	0.026	0.000	0.000	0.000	0.000
156	B	156	VAL	0	0.005	0.006	17.954	-0.022	-0.022	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.820	0.907	15.624	-0.070	-0.070	0.000	0.000	0.000	0.000
158	B	158	HIS	0	0.077	0.041	15.853	-0.016	-0.016	0.000	0.000	0.000	0.000
159	B	159	ASP	-1	-0.832	-0.934	15.571	0.026	0.026	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.051	-0.025	15.925	-0.020	-0.020	0.000	0.000	0.000	0.000
161	B	161	ASP	-1	-0.749	-0.854	15.428	-0.103	-0.103	0.000	0.000	0.000	0.000
162	B	162	ARG	1	0.744	0.889	10.313	0.023	0.023	0.000	0.000	0.000	0.000
163	B	163	VAL	0	0.030	0.025	10.779	0.010	0.010	0.000	0.000	0.000	0.000
164	B	164	CYS	0	-0.046	-0.032	11.969	0.020	0.020	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.036	0.018	13.433	0.012	0.012	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.012	0.000	12.546	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	167	GLN	0	0.029	0.008	17.490	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.006	-0.015	17.507	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	169	HIS	0	-0.007	-0.007	17.602	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.019	0.012	13.740	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.781	-0.901	14.132	0.405	0.405	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.001	0.002	15.770	-0.035	-0.035	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.046	0.011	19.594	0.012	0.012	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.040	-0.016	21.602	-0.007	-0.007	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.030	-0.019	18.380	-0.030	-0.030	0.000	0.000	0.000	0.000
176	B	176	THR	0	0.014	0.008	19.092	0.037	0.037	0.000	0.000	0.000	0.000
177	B	177	GLN	0	0.023	0.004	18.389	0.010	0.010	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.021	0.017	15.825	0.033	0.033	0.000	0.000	0.000	0.000
179	B	179	ALA	0	0.075	0.040	12.452	0.054	0.054	0.000	0.000	0.000	0.000
180	B	180	ARG	1	0.898	0.952	11.536	-0.278	-0.278	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.018	0.022	12.392	0.038	0.038	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.033	0.032	7.410	-0.016	-0.016	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.750	-0.852	6.552	3.363	3.363	0.000	0.000	0.000	0.000
184	B	184	GLN	0	-0.054	-0.028	7.912	-0.059	-0.059	0.000	0.000	0.000	0.000
185	B	185	THR	0	-0.017	-0.041	9.279	-0.169	-0.169	0.000	0.000	0.000	0.000
186	B	186	LEU	0	0.029	0.006	3.029	-0.773	-0.228	0.171	-0.157	-0.559	0.000
187	B	187	ALA	0	-0.051	-0.004	5.303	-0.400	-0.400	0.000	0.000	0.000	0.000
188	B	188	TRP	0	-0.008	-0.007	7.294	-0.208	-0.208	0.000	0.000	0.000	0.000
189	B	189	ALA	0	-0.005	-0.002	6.094	-0.119	-0.119	0.000	0.000	0.000	0.000
190	B	190	GLN	0	-0.029	-0.036	2.554	-4.515	-2.390	1.392	-1.443	-2.073	-0.019
191	B	191	GLN	0	-0.017	0.015	6.314	-0.066	-0.066	0.000	0.000	0.000	0.000
192	B	192	LYS	1	0.910	0.958	10.076	0.064	0.064	0.000	0.000	0.000	0.000

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