FMO DATABASE

FMODB ID: XQK1Y

Calculation Name: 3PU9-A-Xray42

Preferred Name:
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Target Type:
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Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 3PU9

Chain ID: A

ChEMBL ID:
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UniProt ID: D1C2D8

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	376
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3216957.212026
FMO2-HF: Nuclear repulsion	3119598.395819
FMO2-HF: Total energy	-97358.816207
FMO2-MP2: Total energy	-97641.046468

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:3:ACE)

Summations of interaction energy for fragment #1(A:3:ACE)

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.
2.864	4.533	0.168	-0.753	-1.085	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.019

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	5	PRO	0	0.025	0.007	3.842	1.084	1.825	-0.010	-0.348	-0.384	0.000
4	A	6	VAL	0	0.027	0.018	6.137	-0.054	-0.054	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.018	0.009	8.574	0.056	0.056	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.007	-0.003	11.580	0.036	0.036	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.719	-0.828	13.699	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.001	-0.011	16.669	0.026	0.026	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.022	0.004	19.102	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.006	-0.009	22.371	0.012	0.012	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.055	0.057	25.497	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.819	0.892	28.556	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.026	0.022	31.472	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.037	0.047	35.198	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.922	0.980	38.048	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.044	0.022	40.272	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.006	0.012	43.121	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.086	-0.041	42.182	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	ARG	1	1.012	0.986	43.583	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.873	-0.952	40.115	0.016	0.016	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.016	-0.008	34.932	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.054	-0.006	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.013	-0.184	31.756	0.044	0.044	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.021	-0.027	30.943	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.013	-0.001	25.627	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.844	-0.879	27.323	0.017	0.017	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.022	0.004	21.698	0.008	0.008	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.006	0.004	23.045	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.749	-0.854	20.632	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.756	0.863	17.121	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.034	0.046	20.167	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.020	0.027	18.409	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.010	0.008	16.351	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.006	-0.001	15.469	0.024	0.024	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.011	-0.015	16.005	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.019	-0.038	17.618	0.019	0.019	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.005	0.011	20.234	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.022	-0.004	22.333	0.013	0.013	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.017	0.013	25.215	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.028	0.004	27.037	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.032	-0.491	30.500	0.038	0.038	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.171	0.131	33.216	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.187	0.039	36.505	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.060	0.047	39.136	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.105	-0.009	39.527	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.073	0.035	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.045	0.019	41.533	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.034	-0.014	42.570	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.013	0.006	38.833	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.894	0.941	34.573	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.943	0.969	37.989	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.019	0.017	37.350	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.014	-0.016	33.696	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.029	0.018	33.713	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.056	0.000	34.824	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.005	-0.004	31.340	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.027	0.017	30.195	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.066	0.034	30.197	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.025	-0.004	31.932	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.001	-0.013	27.262	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.025	0.005	26.942	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.904	0.945	27.795	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.049	-0.032	28.125	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.003	0.001	22.109	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.044	-0.038	24.255	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.892	-0.935	26.408	0.027	0.027	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.002	0.011	23.554	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.100	-0.039	24.037	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	ARG	1	1.024	1.011	20.085	-0.126	-0.126	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.640	-0.751	19.174	0.127	0.127	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.034	0.016	22.034	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.004	-0.009	23.823	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.057	0.028	24.997	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.036	0.024	25.625	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.769	0.874	27.392	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.031	0.024	29.742	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.021	0.017	30.021	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.003	0.002	31.604	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.786	-0.872	33.541	0.053	0.053	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.023	0.012	34.986	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.028	0.020	35.933	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	TYR	0	-0.088	-0.070	37.557	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.048	0.015	39.457	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	MET	0	-0.028	-0.008	39.959	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.859	0.926	41.313	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.837	-0.902	43.326	0.029	0.029	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.018	0.020	41.777	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.877	0.956	42.848	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.015	-0.003	39.805	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.018	0.022	36.921	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.017	-0.031	33.911	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.012	0.027	30.501	0.003	0.003	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.015	-0.002	27.044	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.716	-0.844	23.340	0.104	0.104	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.029	-0.012	20.923	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.005	0.012	16.584	0.016	0.016	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.001	-0.024	16.873	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.035	0.032	11.381	0.041	0.041	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.759	-0.875	12.711	0.097	0.097	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.027	-0.036	10.923	0.037	0.037	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.004	0.018	11.639	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.035	-0.033	11.551	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.864	0.946	6.385	0.152	0.152	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.001	0.011	7.342	0.242	0.242	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.035	0.017	9.695	-0.113	-0.113	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.024	0.000	12.172	0.029	0.029	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.018	-0.002	15.506	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.035	-0.019	18.488	0.007	0.007	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.804	0.896	21.456	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.022	-0.028	24.451	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.026	-0.001	26.171	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.965	-0.982	28.512	0.062	0.062	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.010	0.029	27.689	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.010	0.008	25.586	0.009	0.009	0.000	0.000	0.000	0.000
115	A	117	MET	0	0.009	0.022	17.576	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.013	0.002	20.161	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.009	-0.003	13.292	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.014	-0.005	14.775	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.903	0.916	10.614	-0.343	-0.343	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.056	-0.048	10.467	0.020	0.020	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.019	0.028	12.017	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.910	-0.886	14.266	0.122	0.122	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.004	-0.009	15.799	0.024	0.024	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.769	-0.851	16.001	0.249	0.249	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.051	0.031	19.821	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	ILE	0	-0.021	0.000	18.865	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.008	-0.023	22.174	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.804	-0.823	22.044	0.174	0.174	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.015	-0.036	23.946	0.005	0.005	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.008	0.029	26.146	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.001	0.008	28.449	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.857	0.912	31.075	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.001	0.029	31.016	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.011	-0.016	33.856	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.003	0.005	37.296	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	TYR	0	0.043	0.036	35.663	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.999	1.004	37.141	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	140	HIS	0	-0.006	0.033	35.918	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	THR	0	0.033	0.044	31.761	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.924	0.968	28.873	-0.080	-0.080	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.001	0.025	24.778	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.874	0.941	23.491	-0.146	-0.146	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.002	-0.013	18.163	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.009	0.011	17.099	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.883	-0.955	12.063	0.353	0.353	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.007	-0.008	10.323	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.055	0.030	5.469	-0.151	-0.151	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.008	-0.002	6.588	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.914	-0.913	3.287	1.897	2.407	0.042	-0.164	-0.387	-0.001
150	A	152	PRO	0	-0.002	-0.008	3.765	-0.226	-0.126	0.002	-0.035	-0.067	0.000
151	A	153	GLY	0	0.065	0.038	6.493	0.155	0.155	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.023	0.046	8.707	0.010	0.010	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.012	-0.022	10.232	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.026	0.004	13.964	0.027	0.027	0.000	0.000	0.000	0.000
155	A	157	ILE	0	0.008	0.001	16.551	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.010	-0.002	20.218	0.007	0.007	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.143	0.037	22.863	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.511	0.579	26.508	0.004	0.004	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	0.323	-0.085	29.955	0.046	0.046	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.718	0.713	32.360	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.398	0.509	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.004	0.010	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.007	0.014	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.002	0.017	34.125	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.004	-0.005	35.745	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.011	0.008	38.264	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.744	0.848	40.247	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.853	0.925	36.939	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.007	0.001	42.535	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	GLN	0	-0.060	-0.029	38.671	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.004	0.007	34.971	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.006	0.001	29.866	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.979	-0.980	30.409	0.044	0.044	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.007	-0.006	24.215	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.040	0.012	21.804	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.042	0.019	24.207	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.046	-0.036	26.032	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.002	-0.004	22.986	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.031	0.016	21.055	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.922	0.977	22.132	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.043	-0.020	23.237	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.027	0.039	18.665	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.113	0.073	19.420	0.012	0.012	0.000	0.000	0.000	0.000
184	A	186	PRO	0	-0.056	-0.039	15.818	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.876	-0.931	15.662	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.005	0.010	17.981	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	PRO	0	-0.003	0.021	18.533	0.006	0.006	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.037	0.006	18.134	0.011	0.011	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.030	-0.033	19.906	0.007	0.007	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.034	0.035	23.148	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.033	0.018	18.880	0.007	0.007	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.053	-0.036	23.117	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.749	-0.870	24.881	0.004	0.004	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.776	-0.862	26.448	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.011	0.005	24.604	0.002	0.002	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.004	-0.007	27.711	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.813	-0.862	30.341	0.011	0.011	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.002	0.008	30.288	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.031	0.015	31.551	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.007	-0.014	33.327	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.001	0.014	35.623	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.024	0.024	35.330	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.747	-0.853	37.250	0.029	0.029	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.854	-0.885	39.520	0.017	0.017	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.028	0.022	40.055	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.880	0.944	41.053	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.066	0.050	37.868	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.081	0.024	39.159	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	0.478	0.087	36.601	0.037	0.037	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	0.011	-0.058	35.470	0.028	0.028	0.000	0.000	0.000	0.000
211	A	213	MET	0	0.687	0.737	32.508	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.007	-0.040	27.713	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.023	0.021	24.231	0.006	0.006	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.014	-0.011	21.135	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.022	0.014	18.476	0.014	0.014	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.014	-0.001	13.697	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.817	0.877	13.816	0.008	0.008	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.014	0.004	8.315	-0.025	-0.025	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.905	0.960	10.109	0.193	0.193	0.000	0.000	0.000	0.000
220	A	222	ASN	0	0.057	0.013	7.721	-0.298	-0.298	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.049	-0.025	9.569	0.113	0.113	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.916	-0.954	11.665	-0.363	-0.363	0.000	0.000	0.000	0.000
223	A	225	GLU	-1	-0.918	-0.922	15.070	-0.118	-0.118	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.009	-0.019	16.081	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.950	-0.959	18.350	-0.130	-0.130	0.000	0.000	0.000	0.000
226	A	228	PRO	0	-0.013	0.012	17.137	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.019	0.018	18.557	0.025	0.025	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.867	0.917	17.426	0.052	0.052	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.932	0.965	21.079	0.102	0.102	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.004	-0.003	22.527	0.005	0.005	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.002	0.003	25.045	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.039	0.031	27.589	0.004	0.004	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.006	-0.006	30.282	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.014	-0.004	32.924	0.003	0.003	0.000	0.000	0.000	0.000
235	A	237	PRO	0	0.014	-0.004	35.561	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	LEU	0	0.052	0.032	39.087	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	GLY	-1	-0.891	-0.859	41.595	0.003	0.003	0.000	0.000	0.000	0.000
238	A	301	MG2	2	-4.950	-3.605	35.402	-0.086	-0.086	0.000	0.000	0.000	0.000
239	A	302	MG2	2	-0.724	0.520	37.365	-0.076	-0.076	0.000	0.000	0.000	0.000
240	A	501	GOL	0	0.017	0.052	34.853	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	HOH	0	-0.001	0.004	39.916	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	HOH	0	0.016	0.003	35.823	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	HOH	0	-0.003	-0.011	24.896	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	HOH	0	-0.027	-0.044	37.284	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	HOH	0	-0.043	-0.038	16.605	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	HOH	0	-0.007	-0.006	11.393	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	HOH	0	-0.054	-0.030	33.181	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	HOH	0	0.057	0.067	43.577	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	HOH	0	0.024	0.015	20.649	0.004	0.004	0.000	0.000	0.000	0.000
250	A	253	HOH	0	-0.042	-0.036	30.628	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	254	HOH	0	0.020	0.019	32.794	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	HOH	0	0.128	-0.005	36.950	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	HOH	0	-0.053	-0.039	27.543	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	HOH	0	0.035	-0.004	31.805	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	HOH	0	-0.032	-0.021	26.689	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	HOH	0	0.017	0.017	13.073	0.029	0.029	0.000	0.000	0.000	0.000
257	A	262	HOH	0	-0.002	0.002	33.469	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	HOH	0	-0.043	-0.030	24.115	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	HOH	0	0.012	-0.002	35.880	0.001	0.001	0.000	0.000	0.000	0.000
260	A	267	HOH	0	-0.020	-0.019	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	268	HOH	0	-0.018	-0.015	20.528	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	HOH	0	-0.002	-0.005	19.469	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	270	HOH	0	-0.006	-0.008	35.768	0.000	0.000	0.000	0.000	0.000	0.000
264	A	271	HOH	0	0.004	0.010	12.488	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	272	HOH	0	-0.071	-0.060	19.532	0.003	0.003	0.000	0.000	0.000	0.000
266	A	273	HOH	0	-0.031	-0.027	6.176	0.184	0.184	0.000	0.000	0.000	0.000
267	A	274	HOH	0	-0.050	-0.037	29.856	0.001	0.001	0.000	0.000	0.000	0.000
268	A	275	HOH	0	-0.028	-0.029	30.184	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	HOH	0	-0.007	-0.013	18.996	0.002	0.002	0.000	0.000	0.000	0.000
270	A	277	HOH	0	-0.062	-0.044	15.854	0.005	0.005	0.000	0.000	0.000	0.000
271	A	279	HOH	0	-0.018	-0.010	22.286	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	280	HOH	0	-0.026	-0.028	28.995	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	HOH	0	0.026	0.019	15.153	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	283	HOH	0	0.059	0.032	31.991	0.000	0.000	0.000	0.000	0.000	0.000
275	A	285	HOH	0	-0.058	-0.055	36.222	0.000	0.000	0.000	0.000	0.000	0.000
276	A	286	HOH	0	-0.023	-0.023	18.269	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	287	HOH	0	-0.043	-0.049	43.128	0.000	0.000	0.000	0.000	0.000	0.000
278	A	288	HOH	0	-0.065	-0.058	20.563	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	289	HOH	0	-0.064	-0.049	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	290	HOH	0	-0.021	-0.016	29.327	0.002	0.002	0.000	0.000	0.000	0.000
281	A	292	HOH	0	-0.075	-0.076	41.418	0.000	0.000	0.000	0.000	0.000	0.000
282	A	293	HOH	0	-0.027	-0.024	18.312	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	HOH	0	-0.062	-0.029	27.485	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	295	HOH	0	-0.030	-0.023	11.589	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	296	HOH	0	-0.002	0.010	6.857	-0.075	-0.075	0.000	0.000	0.000	0.000
286	A	297	HOH	0	-0.043	-0.055	18.114	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	298	HOH	0	-0.021	-0.015	21.384	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	299	HOH	0	-0.052	-0.040	46.484	0.000	0.000	0.000	0.000	0.000	0.000
289	A	300	HOH	0	-0.003	-0.008	16.022	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	HOH	0	-0.048	-0.037	31.224	0.000	0.000	0.000	0.000	0.000	0.000
291	A	304	HOH	0	-0.032	-0.034	20.982	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	305	HOH	0	0.269	0.111	33.912	0.001	0.001	0.000	0.000	0.000	0.000
293	A	307	HOH	0	-0.030	-0.020	32.514	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	HOH	0	0.027	0.004	35.890	0.000	0.000	0.000	0.000	0.000	0.000
295	A	309	HOH	0	-0.018	-0.031	27.096	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	310	HOH	0	0.019	-0.013	14.558	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	311	HOH	0	-0.041	-0.032	33.298	0.000	0.000	0.000	0.000	0.000	0.000
298	A	312	HOH	0	-0.061	-0.040	30.235	0.001	0.001	0.000	0.000	0.000	0.000
299	A	314	HOH	0	-0.004	-0.018	27.426	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	315	HOH	0	-0.032	-0.019	35.042	0.001	0.001	0.000	0.000	0.000	0.000
301	A	316	HOH	0	-0.052	-0.032	28.677	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	317	HOH	0	-0.010	-0.019	40.454	0.001	0.001	0.000	0.000	0.000	0.000
303	A	318	HOH	0	0.033	0.019	25.809	0.003	0.003	0.000	0.000	0.000	0.000
304	A	319	HOH	0	-0.035	-0.022	45.689	0.000	0.000	0.000	0.000	0.000	0.000
305	A	320	HOH	0	0.038	0.032	32.274	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	322	HOH	0	-0.025	-0.036	20.754	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	323	HOH	0	-0.039	-0.030	39.545	0.000	0.000	0.000	0.000	0.000	0.000
308	A	324	HOH	0	-0.068	-0.047	32.124	0.002	0.002	0.000	0.000	0.000	0.000
309	A	325	HOH	0	0.001	0.012	24.936	0.000	0.000	0.000	0.000	0.000	0.000
310	A	327	HOH	0	-0.030	-0.027	20.522	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	328	HOH	0	-0.069	-0.044	36.136	0.000	0.000	0.000	0.000	0.000	0.000
312	A	329	HOH	0	-0.047	-0.029	21.505	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	330	HOH	0	0.027	0.013	32.044	0.002	0.002	0.000	0.000	0.000	0.000
314	A	332	HOH	0	-0.031	-0.014	17.320	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	333	HOH	0	-0.034	-0.037	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	335	HOH	0	-0.025	-0.018	4.396	-0.213	-0.207	-0.001	-0.002	-0.004	0.000
317	A	336	HOH	0	-0.086	-0.069	25.185	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	337	HOH	0	0.021	0.013	35.746	0.000	0.000	0.000	0.000	0.000	0.000
319	A	338	HOH	0	-0.031	-0.028	26.609	0.002	0.002	0.000	0.000	0.000	0.000
320	A	340	HOH	0	0.006	0.005	18.349	0.000	0.000	0.000	0.000	0.000	0.000
321	A	341	HOH	0	-0.046	-0.049	21.873	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	342	HOH	0	-0.034	-0.033	42.451	0.000	0.000	0.000	0.000	0.000	0.000
323	A	343	HOH	0	-0.046	-0.030	45.179	0.000	0.000	0.000	0.000	0.000	0.000
324	A	344	HOH	0	0.024	0.016	23.366	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	HOH	0	-0.065	-0.076	7.154	-0.114	-0.114	0.000	0.000	0.000	0.000
326	A	347	HOH	0	0.025	-0.017	39.506	0.000	0.000	0.000	0.000	0.000	0.000
327	A	348	HOH	0	0.015	0.006	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	349	HOH	0	-0.003	-0.002	7.377	0.084	0.084	0.000	0.000	0.000	0.000
329	A	351	HOH	0	0.033	0.019	28.507	0.001	0.001	0.000	0.000	0.000	0.000
330	A	352	HOH	0	0.003	0.009	16.147	0.001	0.001	0.000	0.000	0.000	0.000
331	A	353	HOH	0	-0.019	-0.014	41.652	0.000	0.000	0.000	0.000	0.000	0.000
332	A	354	HOH	0	-0.023	-0.023	40.415	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	355	HOH	0	0.029	0.022	35.725	0.001	0.001	0.000	0.000	0.000	0.000
334	A	357	HOH	0	0.056	0.028	20.522	0.004	0.004	0.000	0.000	0.000	0.000
335	A	358	HOH	0	-0.047	-0.030	44.294	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	HOH	0	0.031	0.005	40.807	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	HOH	0	0.004	-0.016	39.843	0.000	0.000	0.000	0.000	0.000	0.000
338	A	362	HOH	0	-0.038	-0.021	48.753	0.000	0.000	0.000	0.000	0.000	0.000
339	A	363	HOH	0	0.106	-0.049	36.671	0.002	0.002	0.000	0.000	0.000	0.000
340	A	365	HOH	0	-0.019	-0.041	34.161	0.001	0.001	0.000	0.000	0.000	0.000
341	A	368	HOH	0	-0.029	-0.015	43.582	0.000	0.000	0.000	0.000	0.000	0.000
342	A	369	HOH	0	-0.022	-0.019	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	371	HOH	0	0.026	0.019	34.547	0.000	0.000	0.000	0.000	0.000	0.000
344	A	373	HOH	0	-0.025	-0.018	15.195	0.019	0.019	0.000	0.000	0.000	0.000
345	A	376	HOH	0	-0.024	-0.023	34.346	0.000	0.000	0.000	0.000	0.000	0.000
346	A	377	HOH	0	-0.011	-0.010	21.860	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	383	HOH	0	-0.057	-0.054	34.036	0.001	0.001	0.000	0.000	0.000	0.000
348	A	387	HOH	0	-0.039	-0.034	39.490	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	388	HOH	0	-0.054	-0.056	16.621	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	391	HOH	0	-0.015	-0.004	3.017	0.599	0.911	0.135	-0.204	-0.243	0.000
351	A	393	HOH	0	-0.015	-0.013	44.359	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	HOH	0	0.036	0.022	44.652	0.000	0.000	0.000	0.000	0.000	0.000
353	A	395	HOH	0	0.006	-0.021	35.637	0.001	0.001	0.000	0.000	0.000	0.000
354	A	397	HOH	0	-0.062	-0.050	19.493	0.008	0.008	0.000	0.000	0.000	0.000
355	A	404	HOH	0	0.016	-0.007	20.633	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	405	HOH	0	-0.005	-0.012	17.635	0.007	0.007	0.000	0.000	0.000	0.000
357	A	407	HOH	0	-0.031	-0.033	44.295	0.000	0.000	0.000	0.000	0.000	0.000
358	A	408	HOH	0	-0.017	-0.022	33.009	0.002	0.002	0.000	0.000	0.000	0.000
359	A	411	HOH	0	0.201	0.042	35.564	0.000	0.000	0.000	0.000	0.000	0.000
360	A	412	HOH	0	0.124	-0.007	36.022	0.000	0.000	0.000	0.000	0.000	0.000
361	A	413	HOH	0	-0.022	-0.026	33.133	0.000	0.000	0.000	0.000	0.000	0.000
362	A	414	HOH	0	0.106	0.078	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	415	HOH	0	0.004	0.011	45.030	0.000	0.000	0.000	0.000	0.000	0.000
364	A	418	HOH	0	-0.003	-0.017	8.407	-0.039	-0.039	0.000	0.000	0.000	0.000
365	A	421	HOH	0	0.007	-0.009	40.703	0.001	0.001	0.000	0.000	0.000	0.000
366	A	423	HOH	0	-0.039	-0.019	23.802	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	424	HOH	0	0.016	0.016	41.731	0.001	0.001	0.000	0.000	0.000	0.000
368	A	425	HOH	0	-0.023	-0.014	42.637	0.001	0.001	0.000	0.000	0.000	0.000
369	A	426	HOH	0	-0.002	-0.008	15.776	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	432	HOH	0	0.028	0.022	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	434	HOH	0	-0.040	-0.028	40.159	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	244	HOH	0	-0.030	-0.017	26.432	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	248	HOH	0	-0.035	-0.025	32.160	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	258	HOH	0	0.014	0.010	28.240	0.001	0.001	0.000	0.000	0.000	0.000
375	B	272	HOH	0	0.012	0.013	28.015	0.001	0.001	0.000	0.000	0.000	0.000
376	B	422	HOH	0	-0.024	-0.036	42.515	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)