FMO DATABASE

FMODB ID: 8968Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2078248.917662
FMO2-HF: Nuclear repulsion	2004857.996955
FMO2-HF: Total energy	-73390.920707
FMO2-MP2: Total energy	-73602.865606

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.
-21.233	-16.558	11.928	-6.775	-9.827	0.016

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 : 0.031 / q_NPA : 0.011

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	0.005	-0.008	2.939	-0.141	1.591	0.127	-0.612	-1.247	0.001
4	B	4	LEU	0	-0.025	-0.005	5.449	0.148	0.148	0.000	0.000	0.000	0.000
5	B	5	LEU	0	-0.011	-0.019	9.198	0.105	0.105	0.000	0.000	0.000	0.000
6	B	6	LEU	0	-0.010	-0.015	10.786	-0.026	-0.026	0.000	0.000	0.000	0.000
7	B	7	ASP	-1	-0.811	-0.916	14.308	0.055	0.055	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.045	-0.055	16.750	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	9	ILE	0	-0.046	-0.027	19.700	0.004	0.004	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.757	-0.886	19.476	0.118	0.118	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.095	-0.046	20.825	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	12	PHE	0	-0.025	-0.014	18.731	0.009	0.009	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.006	-0.004	14.705	0.047	0.047	0.000	0.000	0.000	0.000
14	B	14	TRP	0	0.017	-0.017	14.276	0.030	0.030	0.000	0.000	0.000	0.000
15	B	15	ASN	0	0.021	0.034	14.913	0.037	0.037	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.012	0.008	11.433	0.076	0.076	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.033	-0.024	10.411	0.144	0.144	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.915	-0.956	10.623	0.526	0.526	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.036	0.033	11.174	0.015	0.015	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.026	-0.009	5.874	0.267	0.267	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.902	0.938	7.471	0.501	0.501	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.005	0.004	8.953	-0.042	-0.042	0.000	0.000	0.000	0.000
23	B	23	ASN	0	-0.105	-0.054	7.757	-0.358	-0.358	0.000	0.000	0.000	0.000
24	B	24	GLY	0	-0.015	-0.003	6.361	0.746	0.746	0.000	0.000	0.000	0.000
25	B	25	HIS	1	0.782	0.895	2.111	-22.499	-22.082	6.331	-3.012	-3.736	0.033
26	B	26	ASN	0	0.024	0.019	3.333	-1.362	-0.773	0.003	-0.162	-0.429	0.000
27	B	27	VAL	0	0.019	0.009	5.336	-0.333	-0.416	-0.001	-0.014	0.098	0.000
28	B	28	VAL	0	-0.052	-0.025	7.990	0.050	0.050	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.012	0.013	11.083	0.012	0.012	0.000	0.000	0.000	0.000
30	B	30	TYR	0	-0.026	-0.011	13.564	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	31	ARG	1	0.923	0.967	16.337	0.041	0.041	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.028	0.019	19.266	-0.032	-0.032	0.000	0.000	0.000	0.000
33	B	33	HIS	0	0.077	0.032	20.328	0.006	0.006	0.000	0.000	0.000	0.000
34	B	34	ILE	0	-0.083	-0.035	19.132	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	PRO	0	0.018	-0.001	21.717	0.001	0.001	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.105	0.052	19.096	0.007	0.007	0.000	0.000	0.000	0.000
37	B	37	GLN	0	0.018	0.015	18.402	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.035	0.014	19.015	-0.017	-0.017	0.000	0.000	0.000	0.000
39	B	39	LEU	0	0.000	0.002	15.018	-0.039	-0.039	0.000	0.000	0.000	0.000
40	B	40	ILE	0	0.017	0.006	14.499	-0.077	-0.077	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.860	-0.926	15.044	-0.331	-0.331	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.923	0.971	12.395	0.541	0.541	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.020	-0.013	9.364	-0.114	-0.114	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.085	-0.025	10.853	-0.134	-0.134	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.045	-0.024	12.540	0.042	0.042	0.000	0.000	0.000	0.000
46	B	46	MET	0	-0.088	-0.044	7.103	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.960	0.978	6.163	1.179	1.179	0.000	0.000	0.000	0.000
48	B	48	ASN	0	-0.058	-0.006	2.318	0.330	0.889	1.526	-1.026	-1.059	0.000
49	B	49	PRO	0	0.027	0.000	3.520	-1.513	-0.931	0.022	-0.347	-0.257	-0.002
50	B	50	VAL	0	0.036	0.026	3.017	-0.102	0.350	0.127	-0.123	-0.456	-0.001
51	B	51	LEU	0	-0.018	0.004	5.553	-0.055	-0.055	0.000	0.000	0.000	0.000
52	B	52	MET	0	-0.008	-0.001	7.150	0.119	0.119	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.024	-0.028	10.097	-0.055	-0.055	0.000	0.000	0.000	0.000
54	B	54	SER	0	0.026	0.011	13.830	0.034	0.034	0.000	0.000	0.000	0.000
55	B	55	PRO	0	0.041	0.035	15.326	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.057	0.028	18.714	-0.015	-0.015	0.000	0.000	0.000	0.000
57	B	57	PRO	0	-0.031	-0.005	21.911	0.004	0.004	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.038	0.016	25.292	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.021	0.014	26.469	0.008	0.008	0.000	0.000	0.000	0.000
60	B	60	PRO	0	0.013	0.001	22.640	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.009	-0.009	23.981	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.994	-0.986	26.561	-0.010	-0.010	0.000	0.000	0.000	0.000
63	B	63	ALA	0	0.028	0.020	21.950	0.003	0.003	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.013	-0.011	22.057	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	65	CYS	0	-0.047	-0.019	19.460	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	MET	0	0.037	0.040	16.641	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	67	PRO	0	0.030	0.019	19.205	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.926	-0.975	21.148	-0.119	-0.119	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.023	-0.018	15.078	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.006	0.005	15.609	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.036	-0.008	17.762	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.875	0.931	18.917	0.172	0.172	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.044	-0.015	12.816	-0.040	-0.040	0.000	0.000	0.000	0.000
74	B	74	ARG	1	0.937	0.986	14.741	0.033	0.033	0.000	0.000	0.000	0.000
75	B	75	GLY	0	0.050	0.024	14.624	0.006	0.006	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.853	0.941	12.535	0.391	0.391	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.035	-0.029	8.218	-0.072	-0.072	0.000	0.000	0.000	0.000
78	B	78	PRO	0	0.026	0.030	6.323	0.056	0.056	0.000	0.000	0.000	0.000
79	B	79	ILE	0	-0.014	-0.015	8.604	-0.076	-0.076	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.003	-0.005	7.352	0.076	0.076	0.000	0.000	0.000	0.000
81	B	81	GLY	0	-0.005	0.004	11.201	-0.031	-0.031	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.015	-0.014	12.463	0.039	0.039	0.000	0.000	0.000	0.000
83	B	83	CYM	-1	-0.841	-0.921	16.009	0.100	0.100	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.010	0.022	19.804	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.020	-0.008	16.708	-0.019	-0.019	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.036	-0.035	17.713	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.014	-0.004	18.661	-0.017	-0.017	0.000	0.000	0.000	0.000
88	B	88	ALA	0	0.049	0.034	19.020	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	89	ILE	0	-0.052	-0.024	14.733	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.007	-0.003	19.075	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.900	-0.959	22.437	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	ALA	0	-0.042	0.001	20.364	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.183	-0.114	17.728	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	94	GLY	0	-0.033	-0.018	23.305	0.002	0.002	0.000	0.000	0.000	0.000
95	B	95	GLY	0	0.021	-0.007	26.755	0.006	0.006	0.000	0.000	0.000	0.000
96	B	96	TYR	0	-0.022	-0.001	27.587	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	VAL	0	0.025	-0.007	26.362	0.009	0.009	0.000	0.000	0.000	0.000
98	B	98	GLY	0	0.023	0.026	29.138	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	99	GLN	0	0.028	0.027	30.586	0.007	0.007	0.000	0.000	0.000	0.000
100	B	100	ALA	0	-0.009	-0.040	32.677	0.003	0.003	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.008	0.012	33.929	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	GLU	-1	-0.929	-0.964	34.836	0.076	0.076	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.079	-0.009	30.005	0.006	0.006	0.000	0.000	0.000	0.000
104	B	104	LEU	0	-0.008	-0.002	31.298	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	105	HIS	0	-0.023	-0.023	28.817	0.006	0.006	0.000	0.000	0.000	0.000
106	B	106	GLY	0	0.006	0.016	27.847	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.890	0.927	28.016	-0.102	-0.102	0.000	0.000	0.000	0.000
108	B	108	ALA	0	0.010	0.014	26.544	0.004	0.004	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.040	-0.014	26.753	-0.016	-0.016	0.000	0.000	0.000	0.000
110	B	110	SER	0	-0.005	-0.007	26.429	0.014	0.014	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.027	0.000	21.549	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.915	-0.962	25.703	0.128	0.128	0.000	0.000	0.000	0.000
113	B	113	HIS	0	-0.045	-0.022	21.601	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.817	-0.916	21.278	0.183	0.183	0.000	0.000	0.000	0.000
115	B	115	GLY	0	-0.004	0.012	21.540	-0.007	-0.007	0.000	0.000	0.000	0.000
116	B	116	GLN	0	-0.031	-0.034	19.655	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.034	-0.024	14.831	0.020	0.020	0.000	0.000	0.000	0.000
118	B	118	MET	0	0.015	0.016	12.735	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	PHE	0	0.013	0.003	14.165	0.046	0.046	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.017	0.010	17.082	-0.027	-0.027	0.000	0.000	0.000	0.000
121	B	121	GLY	0	-0.010	-0.012	17.744	0.040	0.040	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.065	-0.024	16.708	0.006	0.006	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.013	0.003	20.834	-0.023	-0.023	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.047	0.019	24.069	0.016	0.016	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.002	0.019	25.398	0.004	0.004	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.052	0.013	19.450	0.004	0.004	0.000	0.000	0.000	0.000
127	B	127	PRO	0	-0.027	-0.016	24.164	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	128	VAL	0	0.000	0.010	20.802	0.024	0.024	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.000	-0.008	21.900	-0.025	-0.025	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.916	0.962	22.658	-0.112	-0.112	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.029	-0.008	23.520	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	132	HIS	0	0.079	0.067	24.976	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	SER	0	-0.021	-0.012	26.685	-0.007	-0.007	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.017	-0.015	26.231	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	VAL	0	0.029	-0.002	29.483	0.006	0.006	0.000	0.000	0.000	0.000
136	B	136	GLY	0	-0.008	0.010	27.560	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	137	SER	0	-0.041	-0.021	27.600	0.008	0.008	0.000	0.000	0.000	0.000
138	B	138	ASN	0	-0.058	-0.038	29.169	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	139	VAL	0	0.051	0.030	24.074	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.013	0.018	25.381	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	ALA	0	0.020	0.015	26.404	0.007	0.007	0.000	0.000	0.000	0.000
142	B	142	GLY	0	-0.037	-0.025	23.764	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.017	-0.005	19.329	0.004	0.004	0.000	0.000	0.000	0.000
144	B	144	THR	0	0.009	0.000	20.826	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	145	ILE	0	0.007	0.002	21.326	0.012	0.012	0.000	0.000	0.000	0.000
146	B	146	ASN	0	0.010	0.003	17.600	-0.018	-0.018	0.000	0.000	0.000	0.000
147	B	147	ALA	0	0.007	-0.006	21.278	0.017	0.017	0.000	0.000	0.000	0.000
148	B	148	HIS	0	-0.015	0.000	23.269	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	149	PHE	0	0.074	0.024	26.304	0.008	0.008	0.000	0.000	0.000	0.000
150	B	150	ASN	0	0.013	0.025	28.712	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	GLY	0	0.012	-0.009	31.526	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	152	MET	0	-0.088	-0.029	28.584	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	153	VAL	0	0.042	0.014	23.493	0.009	0.009	0.000	0.000	0.000	0.000
154	B	154	MET	0	-0.034	-0.020	22.649	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.022	-0.002	18.490	0.021	0.021	0.000	0.000	0.000	0.000
156	B	156	VAL	0	0.012	0.017	18.652	-0.019	-0.019	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.880	0.933	16.065	-0.147	-0.147	0.000	0.000	0.000	0.000
158	B	158	HIS	0	0.083	0.038	16.079	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	159	ASP	-1	-0.874	-0.941	15.652	0.131	0.131	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.064	-0.046	15.710	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	ASP	-1	-0.785	-0.876	15.376	-0.047	-0.047	0.000	0.000	0.000	0.000
162	B	162	ARG	1	0.771	0.932	10.429	-0.166	-0.166	0.000	0.000	0.000	0.000
163	B	163	VAL	0	0.045	0.021	11.018	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	CYS	0	-0.068	-0.036	11.724	0.046	0.046	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.061	0.034	13.881	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.022	-0.005	12.548	0.010	0.010	0.000	0.000	0.000	0.000
167	B	167	GLN	0	0.006	0.004	17.662	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.004	-0.005	17.526	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	169	HIS	0	0.019	0.001	18.001	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.040	0.008	13.989	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	GLU	-1	-0.761	-0.918	14.694	0.318	0.318	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.027	0.008	16.240	-0.028	-0.028	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.052	0.016	20.035	0.019	0.019	0.000	0.000	0.000	0.000
174	B	174	LEU	0	-0.063	-0.041	22.082	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.056	-0.032	18.681	-0.021	-0.021	0.000	0.000	0.000	0.000
176	B	176	THR	0	0.038	0.018	19.555	0.035	0.035	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.010	-0.016	18.504	0.011	0.011	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.041	0.026	16.285	0.042	0.042	0.000	0.000	0.000	0.000
179	B	179	ALA	0	0.033	0.007	12.942	0.062	0.062	0.000	0.000	0.000	0.000
180	B	180	ARG	1	0.962	0.984	11.962	-0.396	-0.396	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.029	0.025	12.636	0.082	0.082	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.029	0.021	8.031	0.024	0.024	0.000	0.000	0.000	0.000
183	B	183	GLU	-1	-0.791	-0.902	7.432	3.033	3.033	0.000	0.000	0.000	0.000
184	B	184	GLN	0	-0.094	-0.056	8.137	0.125	0.125	0.000	0.000	0.000	0.000
185	B	185	THR	0	-0.005	-0.024	9.369	-0.137	-0.137	0.000	0.000	0.000	0.000
186	B	186	LEU	0	0.008	0.005	3.571	-0.443	-0.147	0.011	-0.065	-0.241	0.000
187	B	187	ALA	0	-0.033	-0.009	5.447	-0.089	-0.089	0.000	0.000	0.000	0.000
188	B	188	TRP	0	-0.005	0.003	7.007	-0.238	-0.238	0.000	0.000	0.000	0.000
189	B	189	ALA	0	-0.002	-0.024	6.612	-0.141	-0.141	0.000	0.000	0.000	0.000
190	B	190	GLN	0	-0.050	-0.023	2.341	-1.515	-1.384	3.782	-1.414	-2.500	-0.015
191	B	191	GLN	0	-0.034	-0.002	6.488	-0.077	-0.077	0.000	0.000	0.000	0.000
192	B	192	LYS	1	0.951	0.978	10.007	-0.072	-0.072	0.000	0.000	0.000	0.000

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