FMO DATABASE

FMODB ID: XYV52

Calculation Name: 4PQH-A-Xray23

Preferred Name:

Target Type:

Ligand Name: glutathione

ligand 3-letter code: GSH

PDB ID: 4PQH

Chain ID: A

ChEMBL ID:

UniProt ID: B9HM14

Base Structure: X-ray

Registration Date: 2018-06-07

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	396
LigandCharge	GTT=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3393923.652681
FMO2-HF: Nuclear repulsion	3293186.24979
FMO2-HF: Total energy	-100737.402891
FMO2-MP2: Total energy	-101029.059342

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:7:ACE)

Summations of interaction energy for fragment #1(A:7: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.
1.841	2.659	-0.014	-0.358	-0.447	0

Interaction energy analysis for fragmet #1(A:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.013

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].
3	A	9	VAL	0	-0.028	-0.004	3.814	1.121	1.939	-0.014	-0.358	-0.447
4	A	10	LEU	0	-0.022	-0.002	6.906	-0.017	-0.017	0.000	0.000	0.000
5	A	11	PRO	0	-0.004	0.026	9.835	0.122	0.122	0.000	0.000	0.000
6	A	12	PRO	0	0.046	0.022	12.957	0.040	0.040	0.000	0.000	0.000
7	A	13	VAL	0	-0.011	0.006	16.191	-0.016	-0.016	0.000	0.000	0.000
8	A	14	LEU	0	-0.032	-0.015	18.965	0.017	0.017	0.000	0.000	0.000
9	A	15	THR	0	0.011	-0.030	21.826	0.008	0.008	0.000	0.000	0.000
10	A	16	SER	0	-0.059	-0.045	25.337	-0.005	-0.005	0.000	0.000	0.000
11	A	17	ASN	0	0.028	0.016	27.938	0.004	0.004	0.000	0.000	0.000
12	A	18	SER	0	-0.052	-0.007	23.900	-0.007	-0.007	0.000	0.000	0.000
13	A	19	GLU	-1	-0.873	-0.936	25.491	-0.113	-0.113	0.000	0.000	0.000
14	A	20	PRO	0	-0.079	-0.010	24.739	-0.014	-0.014	0.000	0.000	0.000
15	A	21	PRO	0	0.023	0.015	21.311	-0.004	-0.004	0.000	0.000	0.000
16	A	22	PRO	0	-0.007	-0.005	21.891	0.016	0.016	0.000	0.000	0.000
17	A	23	VAL	0	0.012	0.011	23.692	-0.013	-0.013	0.000	0.000	0.000
18	A	24	PHE	0	-0.030	-0.021	25.309	0.012	0.012	0.000	0.000	0.000
19	A	25	ASP	-1	-0.777	-0.863	22.538	-0.215	-0.215	0.000	0.000	0.000
20	A	26	GLY	0	0.011	0.011	23.720	0.002	0.002	0.000	0.000	0.000
21	A	27	THR	0	-0.071	-0.028	17.560	-0.023	-0.023	0.000	0.000	0.000
22	A	28	THR	0	-0.036	-0.023	17.793	0.034	0.034	0.000	0.000	0.000
23	A	29	ARG	1	0.767	0.878	17.267	0.196	0.196	0.000	0.000	0.000
24	A	30	LEU	0	0.014	0.011	15.265	0.035	0.035	0.000	0.000	0.000
25	A	31	TYR	0	-0.028	-0.030	17.529	-0.029	-0.029	0.000	0.000	0.000
26	A	32	ILE	0	0.015	-0.004	14.958	0.025	0.025	0.000	0.000	0.000
27	A	33	SER	0	0.009	-0.002	19.265	0.004	0.004	0.000	0.000	0.000
28	A	34	TYR	0	0.076	-0.016	12.762	-0.015	-0.015	0.000	0.000	0.000
29	A	35	THR	0	0.077	0.050	17.128	0.009	0.009	0.000	0.000	0.000
30	A	36	CYS	0	-0.109	-0.006	19.861	0.020	0.020	0.000	0.000	0.000
31	A	37	PRO	0	0.085	0.044	20.189	-0.015	-0.015	0.000	0.000	0.000
32	A	38	TYR	0	0.025	-0.009	21.182	-0.004	-0.004	0.000	0.000	0.000
33	A	39	ALA	0	0.023	-0.018	19.215	-0.007	-0.007	0.000	0.000	0.000
34	A	40	GLN	0	0.035	0.013	15.500	-0.019	-0.019	0.000	0.000	0.000
35	A	41	ARG	1	0.789	0.884	16.734	0.069	0.069	0.000	0.000	0.000
36	A	42	VAL	0	-0.004	-0.005	18.057	-0.004	-0.004	0.000	0.000	0.000
37	A	43	TRP	0	-0.043	-0.020	9.909	0.036	0.036	0.000	0.000	0.000
38	A	44	ILE	0	0.030	0.015	13.032	-0.053	-0.053	0.000	0.000	0.000
39	A	45	THR	0	-0.008	-0.003	13.919	0.004	0.004	0.000	0.000	0.000
40	A	46	ARG	1	0.780	0.867	8.924	0.946	0.946	0.000	0.000	0.000
41	A	47	ASN	0	-0.011	-0.002	8.949	-0.124	-0.124	0.000	0.000	0.000
42	A	48	CYS	0	-0.007	0.004	10.692	0.033	0.033	0.000	0.000	0.000
43	A	49	LYS	1	0.736	0.883	13.143	0.198	0.198	0.000	0.000	0.000
44	A	50	GLY	0	0.064	0.043	10.040	0.022	0.022	0.000	0.000	0.000
45	A	51	LEU	0	-0.030	-0.017	10.897	-0.051	-0.051	0.000	0.000	0.000
46	A	52	GLN	0	0.034	0.004	6.681	0.200	0.200	0.000	0.000	0.000
47	A	53	ASP	-1	-0.903	-0.941	8.134	-1.304	-1.304	0.000	0.000	0.000
48	A	54	LYS	1	0.827	0.936	10.359	0.413	0.413	0.000	0.000	0.000
49	A	55	ILE	0	-0.016	-0.013	13.024	0.085	0.085	0.000	0.000	0.000
50	A	56	LYS	1	1.011	1.021	12.713	0.316	0.316	0.000	0.000	0.000
51	A	57	LEU	0	0.009	0.012	10.894	0.092	0.092	0.000	0.000	0.000
52	A	58	VAL	0	-0.005	-0.010	14.299	-0.005	-0.005	0.000	0.000	0.000
53	A	59	PRO	0	-0.005	0.014	15.352	0.035	0.035	0.000	0.000	0.000
54	A	60	ILE	0	0.004	0.005	18.081	0.012	0.012	0.000	0.000	0.000
55	A	61	ASP	-1	-0.836	-0.927	21.691	-0.102	-0.102	0.000	0.000	0.000
56	A	62	LEU	0	-0.058	-0.061	23.765	0.006	0.006	0.000	0.000	0.000
57	A	63	GLN	0	-0.029	-0.016	26.381	0.011	0.011	0.000	0.000	0.000
58	A	64	ASP	-1	-0.844	-0.871	27.336	-0.079	-0.079	0.000	0.000	0.000
59	A	65	ARG	1	0.781	0.899	26.728	0.085	0.085	0.000	0.000	0.000
60	A	66	PRO	0	0.037	0.045	24.892	0.011	0.011	0.000	0.000	0.000
61	A	67	ALA	0	0.087	0.033	28.130	-0.002	-0.002	0.000	0.000	0.000
62	A	68	TRP	0	0.019	0.001	22.922	-0.001	-0.001	0.000	0.000	0.000
63	A	69	TYR	0	-0.063	-0.036	24.378	-0.008	-0.008	0.000	0.000	0.000
64	A	70	LYS	1	0.957	0.985	27.989	0.077	0.077	0.000	0.000	0.000
65	A	71	GLU	-1	-0.987	-0.996	31.270	-0.080	-0.080	0.000	0.000	0.000
66	A	72	LYS	1	0.805	0.879	28.905	0.125	0.125	0.000	0.000	0.000
67	A	73	VAL	0	-0.025	0.009	24.775	-0.004	-0.004	0.000	0.000	0.000
68	A	74	TYR	0	-0.001	-0.026	27.188	0.002	0.002	0.000	0.000	0.000
69	A	75	PRO	0	0.051	0.033	29.220	0.003	0.003	0.000	0.000	0.000
70	A	76	PRO	0	-0.042	-0.031	30.910	0.005	0.005	0.000	0.000	0.000
71	A	77	ASN	0	0.013	0.004	29.669	-0.004	-0.004	0.000	0.000	0.000
72	A	78	LYS	1	0.925	0.992	27.928	0.080	0.080	0.000	0.000	0.000
73	A	79	VAL	0	0.014	0.052	22.190	-0.010	-0.010	0.000	0.000	0.000
74	A	80	PRO	0	-0.017	-0.016	20.757	0.011	0.011	0.000	0.000	0.000
75	A	81	SER	0	0.006	-0.012	22.212	0.014	0.014	0.000	0.000	0.000
76	A	82	LEU	0	-0.020	-0.009	19.413	-0.024	-0.024	0.000	0.000	0.000
77	A	83	GLU	-1	-0.741	-0.826	21.712	-0.184	-0.184	0.000	0.000	0.000
78	A	84	HIS	0	0.021	-0.013	21.649	-0.019	-0.019	0.000	0.000	0.000
79	A	85	ASN	0	0.012	0.021	23.501	0.010	0.010	0.000	0.000	0.000
80	A	86	ASN	0	-0.038	-0.028	26.227	0.006	0.006	0.000	0.000	0.000
81	A	87	GLU	-1	-0.917	-0.946	27.236	-0.098	-0.098	0.000	0.000	0.000
82	A	88	VAL	0	-0.011	-0.008	25.572	-0.014	-0.014	0.000	0.000	0.000
83	A	89	LYS	1	0.891	0.967	25.545	0.138	0.138	0.000	0.000	0.000
84	A	90	GLY	0	0.066	0.015	25.551	-0.014	-0.014	0.000	0.000	0.000
85	A	91	GLU	-1	-0.746	-0.821	27.089	-0.081	-0.081	0.000	0.000	0.000
86	A	92	SER	0	-0.006	-0.038	23.170	-0.002	-0.002	0.000	0.000	0.000
87	A	93	LEU	0	-0.007	-0.002	23.734	-0.008	-0.008	0.000	0.000	0.000
88	A	94	ASP	-1	-0.815	-0.879	25.970	-0.086	-0.086	0.000	0.000	0.000
89	A	95	LEU	0	-0.044	-0.030	22.081	-0.005	-0.005	0.000	0.000	0.000
90	A	96	ILE	0	0.000	0.009	20.291	-0.014	-0.014	0.000	0.000	0.000
91	A	97	LYS	1	0.963	0.994	21.867	0.068	0.068	0.000	0.000	0.000
92	A	98	TYR	0	-0.043	-0.021	22.997	0.007	0.007	0.000	0.000	0.000
93	A	99	ILE	0	0.018	-0.013	17.480	-0.002	-0.002	0.000	0.000	0.000
94	A	100	ASP	-1	-0.755	-0.856	20.405	-0.114	-0.114	0.000	0.000	0.000
95	A	101	SER	0	-0.008	0.006	21.375	0.004	0.004	0.000	0.000	0.000
96	A	102	HIS	1	0.816	0.918	22.603	0.132	0.132	0.000	0.000	0.000
97	A	103	PHE	0	0.014	0.007	17.779	-0.018	-0.018	0.000	0.000	0.000
98	A	104	ASP	-1	-0.736	-0.832	16.936	-0.129	-0.129	0.000	0.000	0.000
99	A	105	GLY	0	0.061	0.021	16.068	-0.029	-0.029	0.000	0.000	0.000
100	A	106	PRO	0	-0.008	0.013	15.339	0.016	0.016	0.000	0.000	0.000
101	A	107	SER	0	0.019	0.008	18.527	-0.018	-0.018	0.000	0.000	0.000
102	A	108	LEU	0	-0.018	-0.008	17.031	0.012	0.012	0.000	0.000	0.000
103	A	109	PHE	0	0.062	0.023	21.417	0.004	0.004	0.000	0.000	0.000
104	A	110	PRO	0	0.056	0.086	25.203	-0.001	-0.001	0.000	0.000	0.000
105	A	111	ASP	-1	-0.750	-0.817	27.907	-0.030	-0.030	0.000	0.000	0.000
106	A	112	ASP	-1	-0.789	-0.866	30.961	-0.017	-0.017	0.000	0.000	0.000
107	A	113	PRO	0	0.010	0.001	33.314	-0.002	-0.002	0.000	0.000	0.000
108	A	114	ALA	0	0.064	0.044	35.809	-0.001	-0.001	0.000	0.000	0.000
109	A	115	LYS	1	0.847	0.919	29.211	0.011	0.011	0.000	0.000	0.000
110	A	116	LYS	1	0.914	0.966	30.994	0.044	0.044	0.000	0.000	0.000
111	A	117	GLU	-1	-0.907	-0.948	32.515	-0.025	-0.025	0.000	0.000	0.000
112	A	118	PHE	0	0.033	0.023	32.096	-0.001	-0.001	0.000	0.000	0.000
113	A	119	ALA	0	0.004	-0.007	29.251	-0.001	-0.001	0.000	0.000	0.000
114	A	120	GLU	-1	-0.865	-0.924	31.067	-0.058	-0.058	0.000	0.000	0.000
115	A	121	ASP	-1	-0.847	-0.915	33.172	-0.028	-0.028	0.000	0.000	0.000
116	A	122	LEU	0	-0.007	-0.003	29.824	0.000	0.000	0.000	0.000	0.000
117	A	123	PHE	0	0.022	0.005	25.809	-0.003	-0.003	0.000	0.000	0.000
118	A	124	SER	0	0.017	0.045	30.549	-0.002	-0.002	0.000	0.000	0.000
119	A	125	TYR	0	-0.003	-0.016	32.433	0.001	0.001	0.000	0.000	0.000
120	A	126	THR	0	-0.011	0.001	28.101	0.000	0.000	0.000	0.000	0.000
121	A	127	GLY	0	0.023	0.014	30.896	0.000	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.030	0.013	33.249	0.000	0.000	0.000	0.000	0.000
123	A	129	PHE	0	0.007	0.025	27.843	0.002	0.002	0.000	0.000	0.000
124	A	130	SER	0	0.025	0.000	29.411	0.003	0.003	0.000	0.000	0.000
125	A	131	LYS	1	0.819	0.910	31.725	0.031	0.031	0.000	0.000	0.000
126	A	132	ALA	0	0.040	0.029	35.220	0.002	0.002	0.000	0.000	0.000
127	A	133	ASN	0	-0.001	-0.017	31.759	0.005	0.005	0.000	0.000	0.000
128	A	134	ASN	0	0.020	-0.005	31.343	0.002	0.002	0.000	0.000	0.000
129	A	135	SER	0	0.022	0.032	34.522	0.001	0.001	0.000	0.000	0.000
130	A	136	THR	0	0.019	0.012	35.787	0.002	0.002	0.000	0.000	0.000
131	A	137	PHE	0	-0.032	-0.011	30.481	0.002	0.002	0.000	0.000	0.000
132	A	138	LYS	1	0.873	0.956	35.831	0.029	0.029	0.000	0.000	0.000
133	A	139	GLY	0	0.023	0.021	38.633	0.000	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.774	-0.830	40.968	-0.023	-0.023	0.000	0.000	0.000
135	A	141	ALA	0	0.040	0.015	41.451	0.001	0.001	0.000	0.000	0.000
136	A	142	ASP	-1	-0.892	-0.933	40.107	-0.007	-0.007	0.000	0.000	0.000
137	A	143	GLU	-1	-0.833	-0.877	38.717	-0.017	-0.017	0.000	0.000	0.000
138	A	144	ALA	0	0.021	0.006	34.215	-0.001	-0.001	0.000	0.000	0.000
139	A	145	GLY	0	0.032	0.021	35.231	0.000	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.048	0.017	37.032	0.001	0.001	0.000	0.000	0.000
141	A	147	ALA	0	0.006	0.013	34.111	-0.001	-0.001	0.000	0.000	0.000
142	A	148	PHE	0	-0.005	-0.036	28.516	-0.001	-0.001	0.000	0.000	0.000
143	A	149	ASP	-1	-0.755	-0.858	33.560	0.001	0.001	0.000	0.000	0.000
144	A	150	TYR	0	0.023	0.035	33.957	0.001	0.001	0.000	0.000	0.000
145	A	151	ILE	0	-0.001	-0.005	29.144	-0.001	-0.001	0.000	0.000	0.000
146	A	152	GLU	-1	-0.718	-0.830	32.001	0.012	0.012	0.000	0.000	0.000
147	A	153	THR	0	-0.016	-0.012	33.413	0.002	0.002	0.000	0.000	0.000
148	A	154	ALA	0	-0.004	0.002	32.297	0.001	0.001	0.000	0.000	0.000
149	A	155	LEU	0	-0.036	-0.013	27.604	-0.001	-0.001	0.000	0.000	0.000
150	A	156	SER	0	-0.048	-0.020	31.497	0.004	0.004	0.000	0.000	0.000
151	A	157	LYS	1	0.864	0.951	33.837	0.012	0.012	0.000	0.000	0.000
152	A	158	PHE	0	-0.015	-0.007	31.340	-0.001	-0.001	0.000	0.000	0.000
153	A	159	ASP	-1	-0.914	-0.937	31.628	0.009	0.009	0.000	0.000	0.000
154	A	160	ASP	-1	-0.750	-0.853	30.409	0.001	0.001	0.000	0.000	0.000
155	A	161	GLY	0	-0.034	-0.022	26.814	0.002	0.002	0.000	0.000	0.000
156	A	162	PRO	0	0.010	0.020	23.817	-0.002	-0.002	0.000	0.000	0.000
157	A	163	PHE	0	-0.006	-0.006	20.059	-0.002	-0.002	0.000	0.000	0.000
158	A	164	PHE	0	0.047	0.009	25.542	0.001	0.001	0.000	0.000	0.000
159	A	165	LEU	0	-0.049	-0.025	26.935	0.001	0.001	0.000	0.000	0.000
160	A	166	GLY	0	0.066	0.044	28.196	0.000	0.000	0.000	0.000	0.000
161	A	167	GLN	0	-0.028	-0.001	23.433	0.008	0.008	0.000	0.000	0.000
162	A	168	PHE	0	0.014	0.000	17.137	-0.008	-0.008	0.000	0.000	0.000
163	A	169	SER	0	-0.006	-0.018	21.957	-0.008	-0.008	0.000	0.000	0.000
164	A	170	LEU	0	0.021	-0.005	20.537	-0.002	-0.002	0.000	0.000	0.000
165	A	171	VAL	0	0.008	0.014	22.541	-0.004	-0.004	0.000	0.000	0.000
166	A	172	ASP	-1	-0.680	-0.828	21.298	-0.024	-0.024	0.000	0.000	0.000
167	A	173	ILE	0	-0.002	0.000	17.597	-0.001	-0.001	0.000	0.000	0.000
168	A	174	ALA	0	-0.024	-0.012	20.249	-0.007	-0.007	0.000	0.000	0.000
169	A	175	TYR	0	0.030	-0.007	23.247	-0.001	-0.001	0.000	0.000	0.000
170	A	176	ALA	0	-0.011	0.028	19.155	0.003	0.003	0.000	0.000	0.000
171	A	177	PRO	0	0.013	0.010	18.944	0.009	0.009	0.000	0.000	0.000
172	A	178	PHE	0	-0.004	-0.011	20.875	0.004	0.004	0.000	0.000	0.000
173	A	179	ILE	0	0.035	0.026	23.865	0.006	0.006	0.000	0.000	0.000
174	A	180	GLU	-1	-0.782	-0.837	17.936	-0.048	-0.048	0.000	0.000	0.000
175	A	181	ARG	1	0.796	0.890	19.234	0.085	0.085	0.000	0.000	0.000
176	A	182	PHE	0	0.020	-0.007	24.377	0.004	0.004	0.000	0.000	0.000
177	A	183	GLN	0	0.033	0.028	24.727	0.001	0.001	0.000	0.000	0.000
178	A	184	PRO	0	0.025	0.031	23.898	0.004	0.004	0.000	0.000	0.000
179	A	185	ALA	0	0.078	0.050	27.009	0.002	0.002	0.000	0.000	0.000
180	A	186	LEU	0	-0.011	-0.010	29.448	0.001	0.001	0.000	0.000	0.000
181	A	187	LEU	0	0.007	0.022	29.166	0.001	0.001	0.000	0.000	0.000
182	A	188	GLU	-1	-0.800	-0.826	29.891	0.003	0.003	0.000	0.000	0.000
183	A	189	PHE	0	0.010	0.002	30.454	0.001	0.001	0.000	0.000	0.000
184	A	190	LYS	1	0.877	0.958	34.620	0.007	0.007	0.000	0.000	0.000
185	A	191	LYS	1	0.842	0.935	35.050	-0.009	-0.009	0.000	0.000	0.000
186	A	192	TYR	0	0.003	0.013	34.024	0.001	0.001	0.000	0.000	0.000
187	A	193	ASP	-1	-0.732	-0.820	31.167	0.023	0.023	0.000	0.000	0.000
188	A	194	ILE	0	0.017	0.005	27.507	0.000	0.000	0.000	0.000	0.000
189	A	195	THR	0	-0.022	-0.019	28.154	0.000	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.030	0.006	31.297	0.002	0.002	0.000	0.000	0.000
191	A	197	GLY	0	0.029	0.006	34.882	-0.003	-0.003	0.000	0.000	0.000
192	A	198	ARG	1	0.731	0.890	32.738	-0.006	-0.006	0.000	0.000	0.000
193	A	199	PRO	0	0.069	0.040	31.679	0.001	0.001	0.000	0.000	0.000
194	A	200	LYS	1	0.902	0.949	30.356	-0.011	-0.011	0.000	0.000	0.000
195	A	201	LEU	0	0.025	0.009	27.391	0.000	0.000	0.000	0.000	0.000
196	A	202	ALA	0	-0.026	-0.015	26.927	0.001	0.001	0.000	0.000	0.000
197	A	203	ALA	0	0.032	0.022	25.891	0.006	0.006	0.000	0.000	0.000
198	A	204	TRP	0	-0.006	-0.006	22.438	0.006	0.006	0.000	0.000	0.000
199	A	205	ILE	0	-0.030	-0.021	22.271	0.000	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.896	-0.938	20.974	0.082	0.082	0.000	0.000	0.000
201	A	207	GLU	-1	-0.778	-0.866	20.095	0.086	0.086	0.000	0.000	0.000
202	A	208	MET	0	0.034	0.019	17.461	0.004	0.004	0.000	0.000	0.000
203	A	209	ASN	0	-0.045	-0.031	16.512	-0.010	-0.010	0.000	0.000	0.000
204	A	210	LYS	1	0.737	0.870	15.516	-0.065	-0.065	0.000	0.000	0.000
205	A	211	VAL	0	-0.032	0.001	13.302	0.027	0.027	0.000	0.000	0.000
206	A	212	GLU	-1	-0.808	-0.902	7.628	0.378	0.378	0.000	0.000	0.000
207	A	213	ALA	0	-0.022	-0.012	9.099	-0.046	-0.046	0.000	0.000	0.000
208	A	214	TYR	0	-0.010	-0.038	10.125	-0.081	-0.081	0.000	0.000	0.000
209	A	215	ASN	0	0.027	0.011	10.806	-0.071	-0.071	0.000	0.000	0.000
210	A	216	GLN	0	0.038	0.023	5.113	-0.323	-0.323	0.000	0.000	0.000
211	A	217	THR	0	-0.071	-0.032	8.994	-0.080	-0.080	0.000	0.000	0.000
212	A	218	ARG	1	0.938	0.964	11.940	-0.004	-0.004	0.000	0.000	0.000
213	A	219	HIS	0	-0.089	-0.019	6.874	0.107	0.107	0.000	0.000	0.000
214	A	220	GLU	-1	-0.907	-0.960	11.146	-0.098	-0.098	0.000	0.000	0.000
215	A	221	PRO	0	-0.065	-0.027	11.623	0.007	0.007	0.000	0.000	0.000
216	A	222	NME	0	0.024	0.016	12.812	0.045	0.045	0.000	0.000	0.000
217	A	300	GTT	-1	-0.766	-0.838	25.198	-0.102	-0.102	0.000	0.000	0.000
218	B	300	GTT	-1	-0.888	-0.902	42.701	-0.024	-0.024	0.000	0.000	0.000
219	A	402	HOH	0	0.009	0.001	25.470	-0.002	-0.002	0.000	0.000	0.000
220	A	403	HOH	0	-0.029	-0.036	37.531	-0.001	-0.001	0.000	0.000	0.000
221	A	404	HOH	0	-0.010	-0.002	24.558	-0.001	-0.001	0.000	0.000	0.000
222	A	405	HOH	0	-0.041	-0.047	8.731	0.140	0.140	0.000	0.000	0.000
223	A	406	HOH	0	-0.016	-0.015	30.768	0.001	0.001	0.000	0.000	0.000
224	A	407	HOH	0	-0.062	-0.040	27.449	0.001	0.001	0.000	0.000	0.000
225	A	408	HOH	0	-0.007	-0.007	26.760	-0.003	-0.003	0.000	0.000	0.000
226	A	409	HOH	0	-0.035	-0.035	29.195	0.001	0.001	0.000	0.000	0.000
227	A	410	HOH	0	-0.055	-0.043	19.002	0.002	0.002	0.000	0.000	0.000
228	A	411	HOH	0	0.006	-0.002	28.862	-0.002	-0.002	0.000	0.000	0.000
229	A	412	HOH	0	-0.048	-0.024	20.032	0.005	0.005	0.000	0.000	0.000
230	A	413	HOH	0	-0.013	-0.008	25.464	-0.002	-0.002	0.000	0.000	0.000
231	A	414	HOH	0	-0.002	0.003	19.910	0.004	0.004	0.000	0.000	0.000
232	A	415	HOH	0	0.022	0.003	21.019	-0.003	-0.003	0.000	0.000	0.000
233	A	416	HOH	0	-0.043	-0.031	17.770	0.009	0.009	0.000	0.000	0.000
234	A	417	HOH	0	-0.014	-0.009	9.428	0.024	0.024	0.000	0.000	0.000
235	A	418	HOH	0	-0.039	-0.027	29.145	0.001	0.001	0.000	0.000	0.000
236	A	419	HOH	0	-0.030	-0.020	33.190	0.000	0.000	0.000	0.000	0.000
237	A	420	HOH	0	-0.037	-0.031	29.607	0.000	0.000	0.000	0.000	0.000
238	A	421	HOH	0	-0.003	-0.004	25.835	0.004	0.004	0.000	0.000	0.000
239	A	422	HOH	0	-0.014	-0.016	28.782	0.000	0.000	0.000	0.000	0.000
240	A	423	HOH	0	-0.010	-0.017	29.762	0.001	0.001	0.000	0.000	0.000
241	A	424	HOH	0	-0.008	0.000	23.091	0.004	0.004	0.000	0.000	0.000
242	A	425	HOH	0	-0.034	-0.023	28.073	0.000	0.000	0.000	0.000	0.000
243	A	426	HOH	0	0.027	0.022	21.655	0.001	0.001	0.000	0.000	0.000
244	A	428	HOH	0	-0.002	0.004	21.829	0.001	0.001	0.000	0.000	0.000
245	A	429	HOH	0	-0.036	-0.024	27.347	0.000	0.000	0.000	0.000	0.000
246	A	430	HOH	0	0.014	0.004	32.272	0.001	0.001	0.000	0.000	0.000
247	A	431	HOH	0	-0.001	-0.006	7.448	0.123	0.123	0.000	0.000	0.000
248	A	432	HOH	0	0.033	0.018	22.008	0.001	0.001	0.000	0.000	0.000
249	A	433	HOH	0	-0.036	-0.024	17.123	-0.006	-0.006	0.000	0.000	0.000
250	A	435	HOH	0	-0.032	-0.037	35.916	-0.001	-0.001	0.000	0.000	0.000
251	A	436	HOH	0	-0.058	-0.050	20.315	0.000	0.000	0.000	0.000	0.000
252	A	437	HOH	0	-0.038	-0.026	39.593	0.000	0.000	0.000	0.000	0.000
253	A	438	HOH	0	0.028	0.014	28.491	-0.001	-0.001	0.000	0.000	0.000
254	A	439	HOH	0	-0.014	-0.017	31.692	0.000	0.000	0.000	0.000	0.000
255	A	440	HOH	0	0.015	0.002	7.138	-0.115	-0.115	0.000	0.000	0.000
256	A	441	HOH	0	-0.023	-0.053	22.644	0.007	0.007	0.000	0.000	0.000
257	A	442	HOH	0	-0.039	-0.023	36.130	0.000	0.000	0.000	0.000	0.000
258	A	443	HOH	0	-0.060	-0.046	24.471	-0.003	-0.003	0.000	0.000	0.000
259	A	444	HOH	0	-0.059	-0.038	38.792	-0.001	-0.001	0.000	0.000	0.000
260	A	445	HOH	0	-0.008	-0.001	20.437	-0.004	-0.004	0.000	0.000	0.000
261	A	446	HOH	0	-0.019	-0.016	23.119	-0.003	-0.003	0.000	0.000	0.000
262	A	447	HOH	0	-0.014	-0.014	18.825	-0.002	-0.002	0.000	0.000	0.000
263	A	448	HOH	0	-0.040	-0.025	22.079	0.005	0.005	0.000	0.000	0.000
264	A	449	HOH	0	-0.059	-0.051	35.350	0.001	0.001	0.000	0.000	0.000
265	A	450	HOH	0	-0.037	-0.034	12.303	0.030	0.030	0.000	0.000	0.000
266	A	453	HOH	0	-0.040	-0.026	36.723	0.001	0.001	0.000	0.000	0.000
267	A	454	HOH	0	-0.014	-0.003	29.352	-0.001	-0.001	0.000	0.000	0.000
268	A	455	HOH	0	-0.014	-0.014	27.676	-0.002	-0.002	0.000	0.000	0.000
269	A	456	HOH	0	0.020	0.039	33.503	-0.002	-0.002	0.000	0.000	0.000
270	A	458	HOH	0	-0.029	-0.024	28.272	0.002	0.002	0.000	0.000	0.000
271	A	460	HOH	0	0.034	0.026	36.610	-0.001	-0.001	0.000	0.000	0.000
272	A	461	HOH	0	-0.006	-0.005	21.303	0.004	0.004	0.000	0.000	0.000
273	A	462	HOH	0	0.032	0.022	17.251	-0.013	-0.013	0.000	0.000	0.000
274	A	463	HOH	0	-0.017	-0.015	9.915	0.089	0.089	0.000	0.000	0.000
275	A	464	HOH	0	-0.029	-0.025	21.795	0.003	0.003	0.000	0.000	0.000
276	A	465	HOH	0	-0.009	0.000	19.389	-0.005	-0.005	0.000	0.000	0.000
277	A	466	HOH	0	-0.017	-0.015	40.422	0.000	0.000	0.000	0.000	0.000
278	A	467	HOH	0	-0.037	-0.023	32.721	0.001	0.001	0.000	0.000	0.000
279	A	471	HOH	0	-0.016	-0.020	36.482	-0.001	-0.001	0.000	0.000	0.000
280	A	473	HOH	0	-0.046	-0.034	31.149	-0.001	-0.001	0.000	0.000	0.000
281	A	474	HOH	0	0.019	0.013	35.002	-0.001	-0.001	0.000	0.000	0.000
282	A	475	HOH	0	-0.028	-0.024	25.076	-0.002	-0.002	0.000	0.000	0.000
283	A	476	HOH	0	-0.038	-0.026	10.501	0.044	0.044	0.000	0.000	0.000
284	A	478	HOH	0	-0.041	-0.036	14.450	0.008	0.008	0.000	0.000	0.000
285	A	480	HOH	0	-0.013	-0.009	28.211	0.000	0.000	0.000	0.000	0.000
286	A	483	HOH	0	-0.039	-0.033	24.698	0.003	0.003	0.000	0.000	0.000
287	A	484	HOH	0	0.000	0.002	30.730	-0.002	-0.002	0.000	0.000	0.000
288	A	485	HOH	0	-0.054	-0.044	33.720	-0.001	-0.001	0.000	0.000	0.000
289	A	486	HOH	0	0.032	0.027	15.550	0.006	0.006	0.000	0.000	0.000
290	A	487	HOH	0	-0.039	-0.023	36.150	0.001	0.001	0.000	0.000	0.000
291	A	488	HOH	0	-0.013	-0.021	30.640	0.001	0.001	0.000	0.000	0.000
292	A	489	HOH	0	0.015	-0.005	16.967	-0.019	-0.019	0.000	0.000	0.000
293	A	490	HOH	0	-0.051	-0.049	23.849	-0.001	-0.001	0.000	0.000	0.000
294	A	491	HOH	0	0.019	0.017	22.609	0.004	0.004	0.000	0.000	0.000
295	A	492	HOH	0	-0.018	-0.019	36.874	0.001	0.001	0.000	0.000	0.000
296	A	497	HOH	0	-0.029	-0.023	36.687	0.000	0.000	0.000	0.000	0.000
297	A	498	HOH	0	-0.056	-0.056	32.805	0.001	0.001	0.000	0.000	0.000
298	A	499	HOH	0	-0.001	-0.012	29.928	-0.003	-0.003	0.000	0.000	0.000
299	A	500	HOH	0	-0.038	-0.025	28.331	-0.001	-0.001	0.000	0.000	0.000
300	A	501	HOH	0	-0.026	-0.028	41.058	-0.001	-0.001	0.000	0.000	0.000
301	A	504	HOH	0	-0.031	-0.025	9.892	0.083	0.083	0.000	0.000	0.000
302	A	507	HOH	0	-0.034	-0.016	37.809	0.001	0.001	0.000	0.000	0.000
303	A	508	HOH	0	-0.042	-0.028	33.962	-0.001	-0.001	0.000	0.000	0.000
304	A	509	HOH	0	0.036	0.025	30.304	0.000	0.000	0.000	0.000	0.000
305	A	511	HOH	0	-0.016	-0.013	13.557	-0.003	-0.003	0.000	0.000	0.000
306	A	514	HOH	0	-0.019	-0.021	37.121	-0.001	-0.001	0.000	0.000	0.000
307	A	515	HOH	0	-0.023	-0.020	40.356	0.000	0.000	0.000	0.000	0.000
308	A	517	HOH	0	-0.029	-0.023	33.620	0.000	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.006	-0.010	29.587	0.002	0.002	0.000	0.000	0.000
310	A	519	HOH	0	-0.026	-0.021	36.644	-0.001	-0.001	0.000	0.000	0.000
311	A	522	HOH	0	-0.024	-0.040	41.420	0.000	0.000	0.000	0.000	0.000
312	A	523	HOH	0	-0.049	-0.035	15.574	0.004	0.004	0.000	0.000	0.000
313	A	524	HOH	0	-0.084	-0.109	33.645	-0.001	-0.001	0.000	0.000	0.000
314	A	526	HOH	0	-0.003	0.008	21.746	0.007	0.007	0.000	0.000	0.000
315	A	531	HOH	0	-0.038	-0.043	21.433	0.003	0.003	0.000	0.000	0.000
316	A	533	HOH	0	-0.019	-0.003	5.722	-0.025	-0.025	0.000	0.000	0.000
317	A	535	HOH	0	-0.043	-0.027	16.937	0.002	0.002	0.000	0.000	0.000
318	A	536	HOH	0	0.011	-0.004	30.898	-0.001	-0.001	0.000	0.000	0.000
319	A	537	HOH	0	0.040	0.044	16.783	0.024	0.024	0.000	0.000	0.000
320	A	538	HOH	0	-0.009	-0.025	37.467	-0.001	-0.001	0.000	0.000	0.000
321	A	539	HOH	0	-0.043	-0.022	33.826	-0.001	-0.001	0.000	0.000	0.000
322	A	540	HOH	0	0.038	0.023	38.003	0.000	0.000	0.000	0.000	0.000
323	A	541	HOH	0	-0.021	-0.025	35.268	-0.001	-0.001	0.000	0.000	0.000
324	A	542	HOH	0	-0.051	-0.046	31.050	0.001	0.001	0.000	0.000	0.000
325	A	543	HOH	0	-0.024	-0.014	38.792	0.000	0.000	0.000	0.000	0.000
326	A	545	HOH	0	-0.011	-0.011	38.703	0.001	0.001	0.000	0.000	0.000
327	A	548	HOH	0	-0.058	-0.051	41.452	0.000	0.000	0.000	0.000	0.000
328	A	549	HOH	0	-0.019	-0.025	30.711	-0.002	-0.002	0.000	0.000	0.000
329	A	550	HOH	0	-0.052	-0.039	31.514	0.002	0.002	0.000	0.000	0.000
330	A	551	HOH	0	-0.018	-0.013	33.303	0.001	0.001	0.000	0.000	0.000
331	A	552	HOH	0	0.000	-0.006	31.312	0.000	0.000	0.000	0.000	0.000
332	A	555	HOH	0	0.017	0.024	27.309	0.005	0.005	0.000	0.000	0.000
333	A	556	HOH	0	-0.027	-0.027	32.238	0.001	0.001	0.000	0.000	0.000
334	A	557	HOH	0	-0.045	-0.030	41.027	0.000	0.000	0.000	0.000	0.000
335	A	558	HOH	0	-0.056	-0.063	42.436	0.000	0.000	0.000	0.000	0.000
336	A	559	HOH	0	-0.013	-0.004	21.055	-0.008	-0.008	0.000	0.000	0.000
337	A	560	HOH	0	-0.034	-0.017	29.775	0.002	0.002	0.000	0.000	0.000
338	A	561	HOH	0	0.016	0.004	32.866	0.000	0.000	0.000	0.000	0.000
339	A	562	HOH	0	-0.048	-0.050	22.611	-0.008	-0.008	0.000	0.000	0.000
340	A	567	HOH	0	-0.055	-0.045	10.891	-0.003	-0.003	0.000	0.000	0.000
341	A	568	HOH	0	0.055	0.033	30.371	-0.002	-0.002	0.000	0.000	0.000
342	A	571	HOH	0	0.011	0.010	38.750	0.000	0.000	0.000	0.000	0.000
343	A	574	HOH	0	-0.025	-0.030	27.530	0.001	0.001	0.000	0.000	0.000
344	A	575	HOH	0	-0.044	-0.039	35.521	0.000	0.000	0.000	0.000	0.000
345	A	593	HOH	0	0.058	0.034	18.820	-0.006	-0.006	0.000	0.000	0.000
346	A	594	HOH	0	-0.047	-0.040	23.500	-0.001	-0.001	0.000	0.000	0.000
347	A	596	HOH	0	-0.044	-0.026	11.823	0.005	0.005	0.000	0.000	0.000
348	A	598	HOH	0	-0.004	0.011	37.155	-0.001	-0.001	0.000	0.000	0.000
349	A	599	HOH	0	0.034	0.015	29.132	0.001	0.001	0.000	0.000	0.000
350	A	600	HOH	0	0.019	0.020	22.866	-0.005	-0.005	0.000	0.000	0.000
351	A	601	HOH	0	0.007	0.017	25.064	0.001	0.001	0.000	0.000	0.000
352	A	602	HOH	0	-0.048	-0.040	28.072	0.000	0.000	0.000	0.000	0.000
353	A	605	HOH	0	-0.004	0.001	37.207	-0.001	-0.001	0.000	0.000	0.000
354	A	606	HOH	0	-0.026	-0.025	38.041	0.000	0.000	0.000	0.000	0.000
355	A	607	HOH	0	-0.034	-0.017	30.563	0.001	0.001	0.000	0.000	0.000
356	A	608	HOH	0	-0.065	-0.057	29.983	0.000	0.000	0.000	0.000	0.000
357	A	609	HOH	0	0.023	0.021	35.543	0.000	0.000	0.000	0.000	0.000
358	A	619	HOH	0	0.046	0.032	30.843	-0.001	-0.001	0.000	0.000	0.000
359	A	621	HOH	0	-0.024	-0.028	30.574	0.003	0.003	0.000	0.000	0.000
360	A	622	HOH	0	-0.029	-0.020	31.860	0.000	0.000	0.000	0.000	0.000
361	A	628	HOH	0	-0.014	-0.007	19.596	0.004	0.004	0.000	0.000	0.000
362	A	629	HOH	0	0.022	0.020	29.287	-0.001	-0.001	0.000	0.000	0.000
363	A	631	HOH	0	-0.032	-0.042	29.787	0.000	0.000	0.000	0.000	0.000
364	A	637	HOH	0	-0.016	-0.039	26.128	-0.002	-0.002	0.000	0.000	0.000
365	A	639	HOH	0	0.029	0.042	36.618	0.000	0.000	0.000	0.000	0.000
366	A	641	HOH	0	0.038	0.023	6.667	-0.084	-0.084	0.000	0.000	0.000
367	A	645	HOH	0	0.005	-0.001	10.817	-0.003	-0.003	0.000	0.000	0.000
368	A	646	HOH	0	-0.050	-0.060	34.620	-0.001	-0.001	0.000	0.000	0.000
369	A	647	HOH	0	0.037	0.032	7.552	-0.068	-0.068	0.000	0.000	0.000
370	A	649	HOH	0	-0.031	-0.023	29.867	0.003	0.003	0.000	0.000	0.000
371	A	650	HOH	0	-0.049	-0.029	32.179	0.002	0.002	0.000	0.000	0.000
372	A	653	HOH	0	-0.016	-0.014	29.443	0.001	0.001	0.000	0.000	0.000
373	A	656	HOH	0	-0.013	-0.009	40.650	-0.001	-0.001	0.000	0.000	0.000
374	A	657	HOH	0	-0.041	-0.026	14.235	0.004	0.004	0.000	0.000	0.000
375	A	660	HOH	0	0.029	0.027	23.773	-0.001	-0.001	0.000	0.000	0.000
376	A	661	HOH	0	-0.006	0.006	23.777	0.003	0.003	0.000	0.000	0.000
377	A	662	HOH	0	0.007	0.009	39.153	-0.001	-0.001	0.000	0.000	0.000
378	A	666	HOH	0	-0.014	-0.012	21.264	0.002	0.002	0.000	0.000	0.000
379	A	668	HOH	0	-0.021	-0.013	19.801	0.002	0.002	0.000	0.000	0.000
380	A	676	HOH	0	-0.028	-0.024	38.504	0.001	0.001	0.000	0.000	0.000
381	A	677	HOH	0	-0.021	-0.021	18.730	0.003	0.003	0.000	0.000	0.000
382	A	680	HOH	0	0.028	0.014	32.524	-0.002	-0.002	0.000	0.000	0.000
383	A	682	HOH	0	-0.042	-0.035	26.275	-0.003	-0.003	0.000	0.000	0.000
384	A	683	HOH	0	-0.084	-0.072	41.570	0.000	0.000	0.000	0.000	0.000
385	A	684	HOH	0	-0.032	-0.025	34.572	0.001	0.001	0.000	0.000	0.000
386	A	689	HOH	0	-0.044	-0.033	22.717	0.000	0.000	0.000	0.000	0.000
387	A	694	HOH	0	-0.036	-0.036	32.828	0.000	0.000	0.000	0.000	0.000
388	A	695	HOH	0	-0.031	-0.018	16.590	0.003	0.003	0.000	0.000	0.000
389	A	696	HOH	0	-0.018	-0.016	6.732	-0.009	-0.009	0.000	0.000	0.000
390	A	697	HOH	0	0.017	0.045	32.726	-0.001	-0.001	0.000	0.000	0.000
391	A	698	HOH	0	-0.027	-0.055	31.532	-0.002	-0.002	0.000	0.000	0.000
392	A	699	HOH	0	0.015	0.011	38.432	-0.001	-0.001	0.000	0.000	0.000
393	B	467	HOH	0	-0.046	-0.021	43.031	0.000	0.000	0.000	0.000	0.000
394	B	534	HOH	0	-0.019	-0.015	35.080	0.001	0.001	0.000	0.000	0.000
395	B	545	HOH	0	0.002	0.007	23.214	0.002	0.002	0.000	0.000	0.000
396	B	561	HOH	0	-0.049	-0.030	41.791	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE)