FMO DATABASE

FMODB ID: XVQN1

Calculation Name: 2C4J-D-Xray17

Preferred Name: Glutathione S-transferase Mu 2

Target Type: SINGLE PROTEIN

Ligand Name: l-gamma-glutamyl-s-[(2s)-2-hydroxy-2-phenylethyl]-l-cysteinylglycine

ligand 3-letter code: GSO

PDB ID: 2C4J

Chain ID: D

ChEMBL ID: CHEMBL4589

UniProt ID: P28161

Base Structure: X-ray

Registration Date: 2018-06-01

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	232
LigandCharge	GSO=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2967578.272542
FMO2-HF: Nuclear repulsion	2872808.951587
FMO2-HF: Total energy	-94769.320955
FMO2-MP2: Total energy	-95041.952325

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(D:1:ACE)

Summations of interaction energy for fragment #1(D:1: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.
-0.336	0.174	-0.001	-0.261	-0.248	0

Interaction energy analysis for fragmet #1(D:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / 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].
3	D	3	MET	0	-0.010	-0.007	3.842	0.752	1.262	-0.001	-0.261	-0.248
4	D	4	THR	0	-0.018	-0.010	6.696	0.090	0.090	0.000	0.000	0.000
5	D	5	LEU	0	-0.045	-0.014	8.828	0.096	0.096	0.000	0.000	0.000
6	D	6	GLY	0	0.016	0.014	12.559	0.044	0.044	0.000	0.000	0.000
7	D	7	TYR	0	0.003	-0.016	14.978	0.014	0.014	0.000	0.000	0.000
8	D	8	TRP	0	0.025	0.019	18.599	0.013	0.013	0.000	0.000	0.000
9	D	9	ASN	0	-0.015	-0.013	20.879	-0.030	-0.030	0.000	0.000	0.000
10	D	10	ILE	0	-0.001	0.006	22.195	0.012	0.012	0.000	0.000	0.000
11	D	11	ARG	1	0.788	0.912	22.779	0.108	0.108	0.000	0.000	0.000
12	D	12	GLY	0	-0.037	-0.023	23.518	-0.014	-0.014	0.000	0.000	0.000
13	D	13	LEU	0	0.008	-0.026	23.228	-0.004	-0.004	0.000	0.000	0.000
14	D	14	ALA	0	0.012	0.018	18.887	-0.012	-0.012	0.000	0.000	0.000
15	D	15	HIS	0	0.009	0.019	19.956	-0.035	-0.035	0.000	0.000	0.000
16	D	16	SER	0	0.043	0.001	21.467	-0.010	-0.010	0.000	0.000	0.000
17	D	17	ILE	0	-0.008	-0.002	16.217	-0.008	-0.008	0.000	0.000	0.000
18	D	18	ARG	1	0.854	0.914	16.651	0.206	0.206	0.000	0.000	0.000
19	D	19	LEU	0	0.017	0.013	17.462	-0.024	-0.024	0.000	0.000	0.000
20	D	20	LEU	0	-0.003	0.010	17.823	-0.004	-0.004	0.000	0.000	0.000
21	D	21	LEU	0	-0.035	-0.016	11.916	-0.022	-0.022	0.000	0.000	0.000
22	D	22	GLU	-1	-0.754	-0.829	14.602	-0.421	-0.421	0.000	0.000	0.000
23	D	23	TYR	0	-0.017	-0.002	16.676	0.014	0.014	0.000	0.000	0.000
24	D	24	THR	0	-0.040	-0.029	15.171	-0.013	-0.013	0.000	0.000	0.000
25	D	25	ASP	-1	-0.886	-0.931	14.149	-0.369	-0.369	0.000	0.000	0.000
26	D	26	SER	0	-0.056	-0.031	10.710	-0.112	-0.112	0.000	0.000	0.000
27	D	27	SER	0	-0.019	-0.009	5.616	0.098	0.098	0.000	0.000	0.000
28	D	28	TYR	0	-0.100	-0.097	7.177	-0.508	-0.508	0.000	0.000	0.000
29	D	29	GLU	-1	-0.865	-0.907	7.121	-0.171	-0.171	0.000	0.000	0.000
30	D	30	GLU	-1	-0.867	-0.950	9.471	-0.326	-0.326	0.000	0.000	0.000
31	D	31	LYS	1	0.859	0.933	12.593	0.126	0.126	0.000	0.000	0.000
32	D	32	LYS	1	0.945	0.967	14.110	0.206	0.206	0.000	0.000	0.000
33	D	33	TYR	0	-0.039	-0.056	16.067	0.017	0.017	0.000	0.000	0.000
34	D	34	THR	0	0.000	-0.015	20.186	-0.002	-0.002	0.000	0.000	0.000
35	D	35	MET	0	-0.045	-0.012	23.659	0.004	0.004	0.000	0.000	0.000
36	D	36	GLY	0	0.025	0.007	26.915	0.000	0.000	0.000	0.000	0.000
37	D	37	ASP	-1	-0.857	-0.947	30.133	-0.047	-0.047	0.000	0.000	0.000
38	D	38	ALA	0	-0.014	0.015	33.492	0.001	0.001	0.000	0.000	0.000
39	D	39	PRO	0	-0.017	-0.022	36.307	0.001	0.001	0.000	0.000	0.000
40	D	40	ASP	-1	-0.853	-0.932	34.208	-0.025	-0.025	0.000	0.000	0.000
41	D	41	TYR	0	-0.082	-0.044	31.084	-0.002	-0.002	0.000	0.000	0.000
42	D	42	ASP	-1	-0.875	-0.942	28.983	-0.028	-0.028	0.000	0.000	0.000
43	D	43	ARG	1	0.943	0.973	25.552	0.044	0.044	0.000	0.000	0.000
44	D	44	SER	0	0.034	0.020	24.907	-0.002	-0.002	0.000	0.000	0.000
45	D	45	GLN	0	0.046	0.014	18.035	-0.005	-0.005	0.000	0.000	0.000
46	D	46	TRP	0	0.057	0.021	17.866	0.001	0.001	0.000	0.000	0.000
47	D	47	LEU	0	-0.024	-0.024	21.264	-0.001	-0.001	0.000	0.000	0.000
48	D	48	ASN	0	-0.018	0.008	20.276	0.008	0.008	0.000	0.000	0.000
49	D	49	GLU	-1	-0.787	-0.857	15.775	-0.044	-0.044	0.000	0.000	0.000
50	D	50	LYS	1	0.923	0.985	18.390	0.065	0.065	0.000	0.000	0.000
51	D	51	PHE	0	0.005	-0.016	19.722	-0.011	-0.011	0.000	0.000	0.000
52	D	52	LYS	1	0.883	0.944	17.875	-0.008	-0.008	0.000	0.000	0.000
53	D	53	LEU	0	0.022	0.016	13.061	0.019	0.019	0.000	0.000	0.000
54	D	54	GLY	0	-0.014	-0.002	14.068	-0.019	-0.019	0.000	0.000	0.000
55	D	55	LEU	0	-0.039	-0.013	14.886	-0.014	-0.014	0.000	0.000	0.000
56	D	56	ASP	-1	-0.858	-0.923	17.798	-0.077	-0.077	0.000	0.000	0.000
57	D	57	PHE	0	-0.014	-0.011	20.952	0.013	0.013	0.000	0.000	0.000
58	D	58	PRO	0	-0.041	-0.018	20.058	-0.014	-0.014	0.000	0.000	0.000
59	D	59	ASN	0	-0.026	-0.029	19.910	0.011	0.011	0.000	0.000	0.000
60	D	60	LEU	0	-0.041	0.015	18.305	-0.016	-0.016	0.000	0.000	0.000
61	D	61	PRO	0	-0.012	-0.014	17.812	0.017	0.017	0.000	0.000	0.000
62	D	62	TYR	0	-0.028	-0.033	12.168	0.019	0.019	0.000	0.000	0.000
63	D	63	LEU	0	0.013	-0.002	11.161	-0.021	-0.021	0.000	0.000	0.000
64	D	64	ILE	0	-0.048	-0.014	7.947	0.102	0.102	0.000	0.000	0.000
65	D	65	ASP	-1	-0.736	-0.859	7.283	-1.627	-1.627	0.000	0.000	0.000
66	D	66	GLY	0	0.072	0.037	6.457	0.204	0.204	0.000	0.000	0.000
67	D	67	THR	0	-0.033	-0.031	7.555	0.064	0.064	0.000	0.000	0.000
68	D	68	HIS	0	-0.008	0.013	10.838	0.112	0.112	0.000	0.000	0.000
69	D	69	LYS	1	0.898	0.946	9.863	0.046	0.046	0.000	0.000	0.000
70	D	70	ILE	0	0.013	0.018	13.710	0.040	0.040	0.000	0.000	0.000
71	D	71	THR	0	-0.012	-0.009	16.022	-0.016	-0.016	0.000	0.000	0.000
72	D	72	GLN	0	0.047	0.018	18.858	-0.002	-0.002	0.000	0.000	0.000
73	D	73	SER	0	0.062	0.017	20.452	-0.016	-0.016	0.000	0.000	0.000
74	D	74	ASN	0	0.082	0.035	20.965	-0.028	-0.028	0.000	0.000	0.000
75	D	75	ALA	0	-0.003	0.008	20.387	-0.006	-0.006	0.000	0.000	0.000
76	D	76	ILE	0	-0.043	-0.021	15.483	-0.021	-0.021	0.000	0.000	0.000
77	D	77	LEU	0	0.015	0.006	17.305	-0.037	-0.037	0.000	0.000	0.000
78	D	78	ARG	1	0.812	0.870	19.432	0.134	0.134	0.000	0.000	0.000
79	D	79	TYR	0	-0.118	-0.076	10.760	0.065	0.065	0.000	0.000	0.000
80	D	80	ILE	0	0.017	0.000	13.867	-0.019	-0.019	0.000	0.000	0.000
81	D	81	ALA	0	0.029	0.008	16.026	-0.001	-0.001	0.000	0.000	0.000
82	D	82	ARG	1	0.953	0.964	18.659	0.235	0.235	0.000	0.000	0.000
83	D	83	LYS	1	0.862	0.964	9.146	0.935	0.935	0.000	0.000	0.000
84	D	84	HIS	0	-0.005	-0.002	13.239	0.051	0.051	0.000	0.000	0.000
85	D	85	ASN	0	-0.003	0.013	18.081	0.022	0.022	0.000	0.000	0.000
86	D	86	LEU	0	-0.010	-0.006	19.749	0.017	0.017	0.000	0.000	0.000
87	D	87	CYS	0	-0.021	-0.017	22.454	-0.005	-0.005	0.000	0.000	0.000
88	D	88	GLY	0	0.018	0.000	25.189	0.006	0.006	0.000	0.000	0.000
89	D	89	GLU	-1	-0.903	-0.937	27.821	-0.128	-0.128	0.000	0.000	0.000
90	D	90	SER	0	-0.009	0.001	30.056	0.007	0.007	0.000	0.000	0.000
91	D	91	GLU	-1	-0.837	-0.931	33.234	-0.081	-0.081	0.000	0.000	0.000
92	D	92	LYS	1	0.903	0.947	35.137	0.067	0.067	0.000	0.000	0.000
93	D	93	GLU	-1	-0.870	-0.943	31.796	-0.101	-0.101	0.000	0.000	0.000
94	D	94	GLN	0	0.033	0.014	29.726	-0.007	-0.007	0.000	0.000	0.000
95	D	95	ILE	0	0.026	0.030	31.854	-0.001	-0.001	0.000	0.000	0.000
96	D	96	ARG	1	0.896	0.941	34.503	0.077	0.077	0.000	0.000	0.000
97	D	97	GLU	-1	-0.829	-0.905	27.150	-0.149	-0.149	0.000	0.000	0.000
98	D	98	ASP	-1	-0.819	-0.903	30.049	-0.115	-0.115	0.000	0.000	0.000
99	D	99	ILE	0	-0.055	-0.023	31.638	0.001	0.001	0.000	0.000	0.000
100	D	100	LEU	0	-0.005	-0.007	31.916	0.001	0.001	0.000	0.000	0.000
101	D	101	GLU	-1	-0.817	-0.874	26.336	-0.145	-0.145	0.000	0.000	0.000
102	D	102	ASN	0	-0.080	-0.056	29.872	-0.001	-0.001	0.000	0.000	0.000
103	D	103	GLN	0	0.045	0.037	32.269	0.003	0.003	0.000	0.000	0.000
104	D	104	PHE	0	0.024	-0.009	30.797	0.002	0.002	0.000	0.000	0.000
105	D	105	MET	0	-0.026	-0.001	26.625	-0.001	-0.001	0.000	0.000	0.000
106	D	106	ASP	-1	-0.873	-0.931	31.174	-0.076	-0.076	0.000	0.000	0.000
107	D	107	SER	0	-0.038	-0.015	34.383	0.004	0.004	0.000	0.000	0.000
108	D	108	ARG	1	0.827	0.908	26.681	0.141	0.141	0.000	0.000	0.000
109	D	109	MET	0	-0.049	-0.038	29.760	0.003	0.003	0.000	0.000	0.000
110	D	110	GLN	0	0.004	0.009	33.645	0.005	0.005	0.000	0.000	0.000
111	D	111	LEU	0	0.021	0.026	33.889	0.003	0.003	0.000	0.000	0.000
112	D	112	ALA	0	-0.012	-0.018	31.896	0.003	0.003	0.000	0.000	0.000
113	D	113	LYS	1	0.962	0.972	33.911	0.057	0.057	0.000	0.000	0.000
114	D	114	LEU	0	0.005	0.017	36.575	0.003	0.003	0.000	0.000	0.000
115	D	115	CYS	0	-0.030	-0.008	35.212	0.003	0.003	0.000	0.000	0.000
116	D	116	TYR	0	-0.030	-0.005	29.747	-0.001	-0.001	0.000	0.000	0.000
117	D	117	ASP	-1	-0.882	-0.922	36.490	-0.043	-0.043	0.000	0.000	0.000
118	D	118	PRO	0	0.011	-0.005	40.128	0.000	0.000	0.000	0.000	0.000
119	D	119	ASP	-1	-0.961	-0.966	42.466	-0.034	-0.034	0.000	0.000	0.000
120	D	120	PHE	0	0.006	-0.015	40.081	0.000	0.000	0.000	0.000	0.000
121	D	121	GLU	-1	-0.910	-0.979	43.097	-0.044	-0.044	0.000	0.000	0.000
122	D	122	LYS	1	0.883	0.940	45.973	0.032	0.032	0.000	0.000	0.000
123	D	123	LEU	0	0.022	0.017	43.633	0.001	0.001	0.000	0.000	0.000
124	D	124	LYS	1	0.934	0.989	42.298	0.049	0.049	0.000	0.000	0.000
125	D	125	PRO	0	0.007	0.000	44.780	-0.002	-0.002	0.000	0.000	0.000
126	D	126	GLU	-1	-0.921	-0.954	46.087	-0.045	-0.045	0.000	0.000	0.000
127	D	127	TYR	0	-0.023	-0.036	37.913	-0.002	-0.002	0.000	0.000	0.000
128	D	128	LEU	0	0.007	-0.016	43.054	-0.002	-0.002	0.000	0.000	0.000
129	D	129	GLN	0	-0.065	-0.033	45.137	0.001	0.001	0.000	0.000	0.000
130	D	130	ALA	0	0.008	0.012	44.006	0.001	0.001	0.000	0.000	0.000
131	D	131	LEU	0	-0.026	-0.002	39.436	-0.002	-0.002	0.000	0.000	0.000
132	D	132	PRO	0	0.031	0.005	42.530	-0.003	-0.003	0.000	0.000	0.000
133	D	133	GLU	-1	-0.881	-0.942	44.489	-0.052	-0.052	0.000	0.000	0.000
134	D	134	MET	0	-0.026	0.006	38.233	-0.003	-0.003	0.000	0.000	0.000
135	D	135	LEU	0	0.001	-0.007	38.283	-0.003	-0.003	0.000	0.000	0.000
136	D	136	LYS	1	0.969	0.992	40.810	0.048	0.048	0.000	0.000	0.000
137	D	137	LEU	0	-0.010	-0.004	41.435	-0.001	-0.001	0.000	0.000	0.000
138	D	138	TYR	0	0.000	-0.020	35.566	-0.003	-0.003	0.000	0.000	0.000
139	D	139	SER	0	-0.029	-0.027	38.784	-0.001	-0.001	0.000	0.000	0.000
140	D	140	GLN	0	-0.044	-0.039	40.731	0.000	0.000	0.000	0.000	0.000
141	D	141	PHE	0	-0.058	-0.021	35.523	0.001	0.001	0.000	0.000	0.000
142	D	142	LEU	0	-0.004	0.021	35.021	-0.001	-0.001	0.000	0.000	0.000
143	D	143	GLY	0	0.025	0.020	38.258	0.001	0.001	0.000	0.000	0.000
144	D	144	LYS	1	0.946	0.954	40.679	0.053	0.053	0.000	0.000	0.000
145	D	145	GLN	0	-0.020	0.024	36.317	0.000	0.000	0.000	0.000	0.000
146	D	146	PRO	0	0.005	0.031	33.490	0.000	0.000	0.000	0.000	0.000
147	D	147	TRP	0	0.026	0.006	29.315	-0.007	-0.007	0.000	0.000	0.000
148	D	148	PHE	0	-0.003	-0.027	31.536	0.008	0.008	0.000	0.000	0.000
149	D	149	LEU	0	-0.052	-0.022	29.507	0.007	0.007	0.000	0.000	0.000
150	D	150	GLY	0	0.019	0.019	32.920	0.004	0.004	0.000	0.000	0.000
151	D	151	ASP	-1	-0.900	-0.966	33.718	-0.086	-0.086	0.000	0.000	0.000
152	D	152	LYS	1	0.783	0.901	25.312	0.149	0.149	0.000	0.000	0.000
153	D	153	ILE	0	-0.014	0.010	25.103	0.000	0.000	0.000	0.000	0.000
154	D	154	THR	0	-0.017	-0.021	24.979	-0.008	-0.008	0.000	0.000	0.000
155	D	155	PHE	0	0.061	0.008	22.331	-0.004	-0.004	0.000	0.000	0.000
156	D	156	VAL	0	0.006	0.011	23.947	-0.001	-0.001	0.000	0.000	0.000
157	D	157	ASP	-1	-0.709	-0.860	26.947	-0.126	-0.126	0.000	0.000	0.000
158	D	158	PHE	0	0.036	0.009	21.634	0.001	0.001	0.000	0.000	0.000
159	D	159	ILE	0	-0.046	-0.009	25.147	0.001	0.001	0.000	0.000	0.000
160	D	160	ALA	0	0.004	0.004	26.873	0.008	0.008	0.000	0.000	0.000
161	D	161	TYR	0	-0.067	-0.051	26.559	0.004	0.004	0.000	0.000	0.000
162	D	162	ASP	-1	-0.730	-0.852	26.222	-0.139	-0.139	0.000	0.000	0.000
163	D	163	VAL	0	-0.038	-0.018	28.312	0.009	0.009	0.000	0.000	0.000
164	D	164	LEU	0	0.011	0.004	31.420	0.009	0.009	0.000	0.000	0.000
165	D	165	GLU	-1	-0.802	-0.885	30.585	-0.102	-0.102	0.000	0.000	0.000
166	D	166	ARG	1	0.790	0.879	26.647	0.128	0.128	0.000	0.000	0.000
167	D	167	ASN	0	0.003	0.003	32.721	0.010	0.010	0.000	0.000	0.000
168	D	168	GLN	0	0.018	0.018	35.596	0.008	0.008	0.000	0.000	0.000
169	D	169	VAL	0	-0.069	-0.030	32.731	0.004	0.004	0.000	0.000	0.000
170	D	170	PHE	0	-0.055	-0.041	36.082	0.005	0.005	0.000	0.000	0.000
171	D	171	GLU	-1	-0.920	-0.964	38.060	-0.048	-0.048	0.000	0.000	0.000
172	D	172	PRO	0	-0.006	-0.008	40.170	-0.001	-0.001	0.000	0.000	0.000
173	D	173	SER	0	0.026	0.024	41.213	-0.002	-0.002	0.000	0.000	0.000
174	D	174	CYS	0	-0.040	-0.004	39.924	-0.001	-0.001	0.000	0.000	0.000
175	D	175	LEU	0	0.019	-0.008	36.702	0.000	0.000	0.000	0.000	0.000
176	D	176	ASP	-1	-0.918	-0.956	41.410	-0.054	-0.054	0.000	0.000	0.000
177	D	177	ALA	0	-0.058	-0.026	44.643	0.001	0.001	0.000	0.000	0.000
178	D	178	PHE	0	-0.029	-0.015	41.555	0.001	0.001	0.000	0.000	0.000
179	D	179	PRO	0	0.052	0.016	41.336	-0.004	-0.004	0.000	0.000	0.000
180	D	180	ASN	0	0.028	0.018	39.710	-0.002	-0.002	0.000	0.000	0.000
181	D	181	LEU	0	0.003	0.009	36.699	-0.005	-0.005	0.000	0.000	0.000
182	D	182	LYS	1	0.929	0.973	36.291	0.056	0.056	0.000	0.000	0.000
183	D	183	ASP	-1	-0.913	-0.956	36.564	-0.074	-0.074	0.000	0.000	0.000
184	D	184	PHE	0	-0.060	-0.019	29.981	-0.005	-0.005	0.000	0.000	0.000
185	D	185	ILE	0	0.010	0.002	32.014	-0.008	-0.008	0.000	0.000	0.000
186	D	186	SER	0	-0.007	0.001	31.600	-0.005	-0.005	0.000	0.000	0.000
187	D	187	ARG	1	0.835	0.913	31.184	0.094	0.094	0.000	0.000	0.000
188	D	188	PHE	0	-0.010	-0.016	24.011	-0.008	-0.008	0.000	0.000	0.000
189	D	189	GLU	-1	-0.854	-0.922	27.346	-0.123	-0.123	0.000	0.000	0.000
190	D	190	GLY	0	-0.026	-0.004	28.138	-0.002	-0.002	0.000	0.000	0.000
191	D	191	LEU	0	-0.040	-0.005	25.166	0.000	0.000	0.000	0.000	0.000
192	D	192	GLU	-1	-0.918	-0.956	24.162	-0.146	-0.146	0.000	0.000	0.000
193	D	193	LYS	1	0.917	0.953	17.609	0.266	0.266	0.000	0.000	0.000
194	D	194	ILE	0	-0.003	0.013	21.167	-0.015	-0.015	0.000	0.000	0.000
195	D	195	SER	0	0.060	0.054	23.334	0.006	0.006	0.000	0.000	0.000
196	D	196	ALA	0	-0.026	-0.024	21.507	0.007	0.007	0.000	0.000	0.000
197	D	197	TYR	0	0.017	0.014	18.007	0.010	0.010	0.000	0.000	0.000
198	D	198	MET	0	-0.018	-0.004	21.119	0.004	0.004	0.000	0.000	0.000
199	D	199	LYS	1	0.883	0.955	24.051	0.123	0.123	0.000	0.000	0.000
200	D	200	SER	0	-0.069	-0.028	19.475	0.002	0.002	0.000	0.000	0.000
201	D	201	SER	0	-0.029	-0.033	18.469	-0.003	-0.003	0.000	0.000	0.000
202	D	202	ARG	1	0.833	0.887	14.770	0.317	0.317	0.000	0.000	0.000
203	D	203	PHE	0	0.010	0.029	18.854	-0.010	-0.010	0.000	0.000	0.000
204	D	204	LEU	0	-0.019	-0.014	20.558	0.014	0.014	0.000	0.000	0.000
205	D	205	PRO	0	-0.027	-0.003	23.295	0.000	0.000	0.000	0.000	0.000
206	D	206	ARG	1	0.947	0.974	26.641	0.098	0.098	0.000	0.000	0.000
207	D	207	PRO	0	0.064	0.032	26.688	-0.005	-0.005	0.000	0.000	0.000
208	D	208	VAL	0	0.023	0.013	27.514	-0.011	-0.011	0.000	0.000	0.000
209	D	209	PHE	0	-0.016	-0.027	28.317	-0.012	-0.012	0.000	0.000	0.000
210	D	210	SER	0	-0.011	-0.022	27.998	0.002	0.002	0.000	0.000	0.000
211	D	211	LYS	1	0.892	0.934	28.479	0.066	0.066	0.000	0.000	0.000
212	D	212	MET	0	-0.031	-0.020	31.681	0.003	0.003	0.000	0.000	0.000
213	D	213	ALA	0	-0.046	0.005	33.156	0.002	0.002	0.000	0.000	0.000
214	D	214	VAL	0	0.009	-0.005	34.811	0.002	0.002	0.000	0.000	0.000
215	D	215	TRP	0	0.042	0.031	33.988	0.000	0.000	0.000	0.000	0.000
216	D	216	GLY	0	0.008	-0.003	33.762	-0.004	-0.004	0.000	0.000	0.000
217	D	217	ASN	0	-0.009	-0.010	32.024	-0.006	-0.006	0.000	0.000	0.000
218	D	218	LYS	0	0.019	0.018	32.046	-0.023	-0.023	0.000	0.000	0.000
219	C	1219	GSO	-1	-1.000	-1.000	57.956	-0.017	-0.017	0.000	0.000	0.000
220	D	1219	GSO	-1	-0.872	-0.929	37.274	-0.061	-0.061	0.000	0.000	0.000
221	A	2156	HOH	0	-0.048	-0.045	40.747	0.002	0.002	0.000	0.000	0.000
222	A	2157	HOH	0	-0.016	-0.019	37.803	-0.001	-0.001	0.000	0.000	0.000
223	A	2166	HOH	0	-0.029	-0.029	32.810	0.000	0.000	0.000	0.000	0.000
224	A	2197	HOH	0	-0.003	-0.006	35.822	0.000	0.000	0.000	0.000	0.000
225	A	2206	HOH	0	0.010	-0.017	26.525	0.003	0.003	0.000	0.000	0.000
226	D	2040	HOH	0	0.001	0.010	35.854	-0.002	-0.002	0.000	0.000	0.000
227	D	2053	HOH	0	-0.009	-0.015	24.665	0.006	0.006	0.000	0.000	0.000
228	D	2092	HOH	0	-0.038	-0.019	45.502	-0.001	-0.001	0.000	0.000	0.000
229	D	2112	HOH	0	-0.032	-0.016	50.739	0.001	0.001	0.000	0.000	0.000
230	D	2273	HOH	0	-0.055	-0.037	40.233	0.001	0.001	0.000	0.000	0.000
231	D	2274	HOH	0	-0.029	-0.019	37.001	-0.001	-0.001	0.000	0.000	0.000
232	D	2275	HOH	0	0.027	0.020	49.725	0.000	0.000	0.000	0.000	0.000

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