FMO DATABASE

FMODB ID: PZNYN

Calculation Name: 1ZD8-A-Xray28

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZD8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UIJ7

Base Structure: X-ray

Registration Date: 2018-07-26

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	368
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2972746.044534
FMO2-HF: Nuclear repulsion	2877997.269578
FMO2-HF: Total energy	-94748.774956
FMO2-MP2: Total energy	-95025.871118

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:5:ACE)

Summations of interaction energy for fragment #1(A:5: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.
1.328	2.001	-0.009	-0.277	-0.386	0

Interaction energy analysis for fragmet #1(A:5:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

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	7	LEU	0	0.028	0.028	3.866	1.156	1.829	-0.009	-0.277	-0.386
4	A	8	ARG	1	0.866	0.940	6.772	0.974	0.974	0.000	0.000	0.000
5	A	9	ALA	0	0.030	0.013	9.305	0.138	0.138	0.000	0.000	0.000
6	A	10	VAL	0	0.006	0.021	12.360	-0.012	-0.012	0.000	0.000	0.000
7	A	11	ILE	0	-0.017	0.007	16.134	0.017	0.017	0.000	0.000	0.000
8	A	12	MET	0	-0.021	0.006	18.874	0.006	0.006	0.000	0.000	0.000
9	A	13	GLY	0	0.033	0.012	22.351	0.001	0.001	0.000	0.000	0.000
10	A	14	ALA	0	0.060	0.039	25.730	-0.003	-0.003	0.000	0.000	0.000
11	A	15	PRO	0	0.011	0.014	29.283	-0.005	-0.005	0.000	0.000	0.000
12	A	16	GLY	0	0.066	0.026	31.261	0.005	0.005	0.000	0.000	0.000
13	A	17	SER	0	-0.027	-0.015	27.545	0.000	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.036	0.014	27.901	0.001	0.001	0.000	0.000	0.000
15	A	19	LYS	1	0.794	0.899	22.556	0.107	0.107	0.000	0.000	0.000
16	A	20	GLY	0	0.038	0.035	23.544	-0.012	-0.012	0.000	0.000	0.000
17	A	21	THR	0	0.003	-0.011	24.468	-0.009	-0.009	0.000	0.000	0.000
18	A	22	VAL	0	0.014	0.002	20.555	-0.008	-0.008	0.000	0.000	0.000
19	A	23	SER	0	0.033	0.008	19.669	-0.016	-0.016	0.000	0.000	0.000
20	A	24	SER	0	-0.027	0.015	19.731	-0.023	-0.023	0.000	0.000	0.000
21	A	25	ARG	1	0.862	0.916	21.262	0.101	0.101	0.000	0.000	0.000
22	A	26	ILE	0	0.003	-0.002	15.202	-0.006	-0.006	0.000	0.000	0.000
23	A	27	THR	0	-0.024	-0.024	16.545	-0.040	-0.040	0.000	0.000	0.000
24	A	28	THR	0	-0.031	0.013	17.597	-0.008	-0.008	0.000	0.000	0.000
25	A	29	HIS	0	0.004	0.000	17.805	-0.004	-0.004	0.000	0.000	0.000
26	A	30	PHE	0	-0.057	-0.007	12.396	0.023	0.023	0.000	0.000	0.000
27	A	31	GLU	-1	-0.898	-0.924	10.665	-0.539	-0.539	0.000	0.000	0.000
28	A	32	LEU	0	-0.052	-0.034	10.307	-0.244	-0.244	0.000	0.000	0.000
29	A	33	LYS	1	0.947	0.978	12.111	0.524	0.524	0.000	0.000	0.000
30	A	34	HIS	0	-0.045	-0.033	14.531	-0.016	-0.016	0.000	0.000	0.000
31	A	35	LEU	0	0.011	0.010	14.571	0.022	0.022	0.000	0.000	0.000
32	A	36	SER	0	0.080	0.066	18.390	0.020	0.020	0.000	0.000	0.000
33	A	37	SER	0	0.030	0.007	21.856	0.006	0.006	0.000	0.000	0.000
34	A	38	GLY	0	-0.010	-0.010	23.706	0.009	0.009	0.000	0.000	0.000
35	A	39	ASP	-1	-0.766	-0.874	24.290	-0.139	-0.139	0.000	0.000	0.000
36	A	40	LEU	0	0.010	0.028	22.043	0.011	0.011	0.000	0.000	0.000
37	A	41	LEU	0	-0.029	-0.031	25.115	0.010	0.010	0.000	0.000	0.000
38	A	42	ARG	1	0.893	0.904	28.264	0.112	0.112	0.000	0.000	0.000
39	A	43	ASP	-1	-0.843	-0.911	27.186	-0.121	-0.121	0.000	0.000	0.000
40	A	44	ASN	0	-0.058	-0.033	26.521	0.011	0.011	0.000	0.000	0.000
41	A	45	MET	0	-0.068	-0.016	30.164	0.008	0.008	0.000	0.000	0.000
42	A	46	LEU	0	-0.037	-0.003	31.968	0.005	0.005	0.000	0.000	0.000
43	A	47	ARG	1	0.864	0.934	27.226	0.116	0.116	0.000	0.000	0.000
44	A	48	GLY	0	0.044	0.049	33.436	0.003	0.003	0.000	0.000	0.000
45	A	49	THR	0	-0.015	-0.016	30.404	0.005	0.005	0.000	0.000	0.000
46	A	50	GLU	-1	-0.862	-0.954	33.538	-0.051	-0.051	0.000	0.000	0.000
47	A	51	ILE	0	-0.044	-0.020	28.663	0.002	0.002	0.000	0.000	0.000
48	A	52	GLY	0	0.031	0.022	31.856	-0.001	-0.001	0.000	0.000	0.000
49	A	53	VAL	0	0.017	0.010	32.974	0.002	0.002	0.000	0.000	0.000
50	A	54	LEU	0	0.029	0.017	32.511	0.003	0.003	0.000	0.000	0.000
51	A	55	ALA	0	-0.010	-0.025	31.593	0.002	0.002	0.000	0.000	0.000
52	A	56	LYS	1	0.909	0.934	33.566	0.054	0.054	0.000	0.000	0.000
53	A	57	ALA	0	-0.010	0.010	36.648	0.003	0.003	0.000	0.000	0.000
54	A	58	PHE	0	-0.035	-0.023	34.984	0.003	0.003	0.000	0.000	0.000
55	A	59	ILE	0	-0.008	-0.016	31.896	0.001	0.001	0.000	0.000	0.000
56	A	60	ASP	-1	-0.825	-0.897	36.281	-0.052	-0.052	0.000	0.000	0.000
57	A	61	GLN	0	-0.066	-0.017	39.508	0.004	0.004	0.000	0.000	0.000
58	A	62	GLY	0	-0.032	-0.010	38.263	0.002	0.002	0.000	0.000	0.000
59	A	63	LYS	1	0.875	0.940	36.823	0.038	0.038	0.000	0.000	0.000
60	A	64	LEU	0	-0.011	0.000	30.606	-0.005	-0.005	0.000	0.000	0.000
61	A	65	ILE	0	0.028	0.023	29.470	0.004	0.004	0.000	0.000	0.000
62	A	66	PRO	0	0.031	0.028	30.636	-0.001	-0.001	0.000	0.000	0.000
63	A	67	ASP	-1	-0.702	-0.824	27.862	-0.055	-0.055	0.000	0.000	0.000
64	A	68	ASP	-1	-0.804	-0.892	27.041	-0.052	-0.052	0.000	0.000	0.000
65	A	69	VAL	0	0.025	0.014	27.379	-0.006	-0.006	0.000	0.000	0.000
66	A	70	MET	0	0.017	0.013	24.759	-0.010	-0.010	0.000	0.000	0.000
67	A	71	THR	0	0.022	0.009	21.924	-0.012	-0.012	0.000	0.000	0.000
68	A	72	ARG	1	0.882	0.955	22.431	0.046	0.046	0.000	0.000	0.000
69	A	73	LEU	0	-0.003	0.007	23.294	-0.007	-0.007	0.000	0.000	0.000
70	A	74	ALA	0	0.049	0.025	19.987	-0.012	-0.012	0.000	0.000	0.000
71	A	75	LEU	0	0.047	0.011	17.498	-0.024	-0.024	0.000	0.000	0.000
72	A	76	HIS	0	-0.026	-0.006	18.388	-0.009	-0.009	0.000	0.000	0.000
73	A	77	GLU	-1	-0.885	-0.946	18.271	-0.224	-0.224	0.000	0.000	0.000
74	A	78	LEU	0	-0.008	-0.003	14.252	-0.019	-0.019	0.000	0.000	0.000
75	A	79	LYS	1	0.940	0.982	14.248	0.061	0.061	0.000	0.000	0.000
76	A	80	ASN	0	-0.064	-0.022	15.121	0.001	0.001	0.000	0.000	0.000
77	A	81	LEU	0	0.016	0.008	13.612	-0.014	-0.014	0.000	0.000	0.000
78	A	82	THR	0	0.020	0.026	9.611	-0.132	-0.132	0.000	0.000	0.000
79	A	83	GLN	0	0.049	0.041	8.230	-0.196	-0.196	0.000	0.000	0.000
80	A	84	TYR	0	0.005	0.010	8.629	-0.177	-0.177	0.000	0.000	0.000
81	A	85	SER	0	0.040	0.025	6.994	-0.329	-0.329	0.000	0.000	0.000
82	A	86	TRP	0	-0.082	-0.059	8.483	0.256	0.256	0.000	0.000	0.000
83	A	87	LEU	0	0.014	0.008	11.617	0.005	0.005	0.000	0.000	0.000
84	A	88	LEU	0	-0.005	-0.004	14.434	0.031	0.031	0.000	0.000	0.000
85	A	89	ASP	-1	-0.763	-0.853	16.857	-0.143	-0.143	0.000	0.000	0.000
86	A	90	GLY	0	0.003	-0.006	20.354	0.006	0.006	0.000	0.000	0.000
87	A	91	PHE	0	-0.003	0.012	19.065	0.021	0.021	0.000	0.000	0.000
88	A	92	PRO	0	0.051	0.037	18.943	-0.019	-0.019	0.000	0.000	0.000
89	A	93	ARG	1	0.848	0.900	21.962	0.074	0.074	0.000	0.000	0.000
90	A	94	THR	0	-0.004	-0.020	25.397	0.005	0.005	0.000	0.000	0.000
91	A	95	LEU	0	0.055	0.022	24.675	-0.006	-0.006	0.000	0.000	0.000
92	A	96	PRO	0	0.064	0.036	24.722	0.000	0.000	0.000	0.000	0.000
93	A	97	GLN	0	-0.024	0.001	23.039	-0.010	-0.010	0.000	0.000	0.000
94	A	98	ALA	0	0.041	0.018	20.547	-0.008	-0.008	0.000	0.000	0.000
95	A	99	GLU	-1	-0.900	-0.950	19.895	-0.014	-0.014	0.000	0.000	0.000
96	A	100	ALA	0	-0.049	-0.037	20.778	0.006	0.006	0.000	0.000	0.000
97	A	101	LEU	0	0.004	0.002	15.072	-0.002	-0.002	0.000	0.000	0.000
98	A	102	ASP	-1	-0.820	-0.890	16.231	0.016	0.016	0.000	0.000	0.000
99	A	103	ARG	1	0.889	0.950	16.507	0.034	0.034	0.000	0.000	0.000
100	A	104	ALA	0	-0.074	-0.013	16.118	0.008	0.008	0.000	0.000	0.000
101	A	105	TYR	0	-0.004	-0.035	10.760	-0.028	-0.028	0.000	0.000	0.000
102	A	106	GLN	0	0.050	0.051	9.130	0.011	0.011	0.000	0.000	0.000
103	A	107	ILE	0	-0.048	-0.024	9.738	-0.074	-0.074	0.000	0.000	0.000
104	A	108	ASP	-1	-0.807	-0.892	7.395	0.212	0.212	0.000	0.000	0.000
105	A	109	THR	0	-0.064	-0.030	10.743	0.019	0.019	0.000	0.000	0.000
106	A	110	VAL	0	0.015	0.012	12.861	-0.041	-0.041	0.000	0.000	0.000
107	A	111	ILE	0	0.028	0.029	15.235	0.023	0.023	0.000	0.000	0.000
108	A	112	ASN	0	0.038	0.012	18.326	-0.011	-0.011	0.000	0.000	0.000
109	A	113	LEU	0	-0.012	0.002	22.110	0.006	0.006	0.000	0.000	0.000
110	A	114	ASN	0	0.020	0.020	24.721	0.002	0.002	0.000	0.000	0.000
111	A	115	VAL	0	-0.005	0.009	27.750	0.003	0.003	0.000	0.000	0.000
112	A	116	PRO	0	0.043	0.021	30.817	0.001	0.001	0.000	0.000	0.000
113	A	117	PHE	0	0.055	0.018	34.212	-0.003	-0.003	0.000	0.000	0.000
114	A	118	GLU	-1	-0.805	-0.900	36.057	-0.029	-0.029	0.000	0.000	0.000
115	A	119	VAL	0	0.012	0.026	34.888	-0.001	-0.001	0.000	0.000	0.000
116	A	120	ILE	0	0.013	0.001	31.332	-0.002	-0.002	0.000	0.000	0.000
117	A	121	LYS	1	0.985	0.995	35.452	0.029	0.029	0.000	0.000	0.000
118	A	122	GLN	0	-0.040	0.019	38.871	0.001	0.001	0.000	0.000	0.000
119	A	123	ARG	1	0.770	0.876	31.068	0.057	0.057	0.000	0.000	0.000
120	A	124	LEU	0	-0.027	-0.020	34.647	-0.002	-0.002	0.000	0.000	0.000
121	A	125	THR	0	-0.035	0.012	38.462	0.001	0.001	0.000	0.000	0.000
122	A	126	ALA	0	0.024	0.028	41.209	0.002	0.002	0.000	0.000	0.000
123	A	127	ARG	1	0.900	0.968	40.934	0.051	0.051	0.000	0.000	0.000
124	A	128	TRP	0	-0.005	0.002	43.961	0.001	0.001	0.000	0.000	0.000
125	A	129	ILE	0	-0.014	-0.017	45.364	-0.002	-0.002	0.000	0.000	0.000
126	A	130	HIS	0	0.052	0.040	49.259	0.000	0.000	0.000	0.000	0.000
127	A	131	PRO	0	-0.021	-0.013	52.229	-0.001	-0.001	0.000	0.000	0.000
128	A	132	ALA	0	0.048	0.036	53.254	-0.001	-0.001	0.000	0.000	0.000
129	A	133	SER	0	-0.019	-0.028	53.389	-0.001	-0.001	0.000	0.000	0.000
130	A	134	GLY	0	0.016	0.016	49.900	-0.001	-0.001	0.000	0.000	0.000
131	A	135	ARG	1	0.787	0.867	48.354	0.029	0.029	0.000	0.000	0.000
132	A	136	VAL	0	-0.020	-0.008	43.354	0.000	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.005	-0.021	46.869	0.000	0.000	0.000	0.000	0.000
134	A	138	ASN	0	0.009	0.000	40.257	0.001	0.001	0.000	0.000	0.000
135	A	139	ILE	0	-0.004	-0.012	44.364	0.000	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.763	-0.884	39.508	-0.042	-0.042	0.000	0.000	0.000
137	A	141	PHE	0	-0.073	-0.032	37.207	0.000	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.022	-0.010	42.928	-0.001	-0.001	0.000	0.000	0.000
139	A	143	PRO	0	0.048	0.040	46.150	0.000	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.011	0.025	48.654	0.000	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.903	0.951	52.094	0.028	0.028	0.000	0.000	0.000
142	A	146	THR	0	-0.004	-0.009	54.895	0.001	0.001	0.000	0.000	0.000
143	A	147	VAL	0	0.025	0.007	53.577	-0.001	-0.001	0.000	0.000	0.000
144	A	148	GLY	0	0.020	0.010	53.487	0.001	0.001	0.000	0.000	0.000
145	A	149	ILE	0	0.025	0.010	54.755	0.000	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.708	-0.818	54.360	-0.030	-0.030	0.000	0.000	0.000
147	A	151	ASP	-1	-0.751	-0.843	53.436	-0.028	-0.028	0.000	0.000	0.000
148	A	152	LEU	0	-0.023	0.006	56.266	0.001	0.001	0.000	0.000	0.000
149	A	153	THR	0	0.014	-0.008	57.952	0.001	0.001	0.000	0.000	0.000
150	A	154	GLY	0	0.049	0.061	59.197	0.001	0.001	0.000	0.000	0.000
151	A	155	GLU	-1	-0.887	-0.922	58.542	-0.024	-0.024	0.000	0.000	0.000
152	A	156	PRO	0	0.028	0.013	57.376	-0.001	-0.001	0.000	0.000	0.000
153	A	157	LEU	0	-0.060	-0.004	51.095	-0.001	-0.001	0.000	0.000	0.000
154	A	158	ILE	0	-0.008	0.000	49.668	0.001	0.001	0.000	0.000	0.000
155	A	159	GLN	0	0.050	0.026	45.523	0.000	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.920	0.955	39.621	0.051	0.051	0.000	0.000	0.000
157	A	161	GLU	-1	-0.778	-0.903	45.800	-0.032	-0.032	0.000	0.000	0.000
158	A	162	ASP	-1	-0.947	-0.965	40.460	-0.047	-0.047	0.000	0.000	0.000
159	A	163	ASP	-1	-0.844	-0.931	41.013	-0.049	-0.049	0.000	0.000	0.000
160	A	164	LYS	1	0.853	0.944	42.879	0.031	0.031	0.000	0.000	0.000
161	A	165	PRO	0	0.016	-0.003	43.836	-0.001	-0.001	0.000	0.000	0.000
162	A	166	GLU	-1	-0.831	-0.902	43.643	-0.029	-0.029	0.000	0.000	0.000
163	A	167	THR	0	0.008	-0.006	41.368	0.000	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.036	0.017	38.446	-0.002	-0.002	0.000	0.000	0.000
165	A	169	ILE	0	-0.004	-0.002	38.921	-0.002	-0.002	0.000	0.000	0.000
166	A	170	LYS	1	1.040	1.030	39.668	0.032	0.032	0.000	0.000	0.000
167	A	171	ARG	1	0.897	0.937	32.961	0.061	0.061	0.000	0.000	0.000
168	A	172	LEU	0	0.005	-0.004	34.111	-0.003	-0.003	0.000	0.000	0.000
169	A	173	LYS	1	0.921	0.956	34.950	0.027	0.027	0.000	0.000	0.000
170	A	174	ALA	0	0.015	0.025	35.560	0.001	0.001	0.000	0.000	0.000
171	A	175	TYR	0	-0.020	-0.011	26.747	-0.004	-0.004	0.000	0.000	0.000
172	A	176	GLU	-1	-0.957	-0.977	30.972	-0.031	-0.031	0.000	0.000	0.000
173	A	177	ASP	-1	-0.916	-0.948	31.988	-0.027	-0.027	0.000	0.000	0.000
174	A	178	GLN	0	-0.013	-0.013	29.751	-0.003	-0.003	0.000	0.000	0.000
175	A	179	THR	0	0.030	0.000	26.674	0.001	0.001	0.000	0.000	0.000
176	A	180	LYS	1	1.007	1.032	27.146	0.018	0.018	0.000	0.000	0.000
177	A	181	PRO	0	0.031	0.014	28.163	0.003	0.003	0.000	0.000	0.000
178	A	182	VAL	0	0.033	0.033	22.669	0.004	0.004	0.000	0.000	0.000
179	A	183	LEU	0	-0.011	-0.010	23.205	0.002	0.002	0.000	0.000	0.000
180	A	184	GLU	-1	-0.899	-0.939	23.858	0.009	0.009	0.000	0.000	0.000
181	A	185	TYR	0	0.004	-0.009	19.725	0.007	0.007	0.000	0.000	0.000
182	A	186	TYR	0	0.028	-0.031	17.385	0.003	0.003	0.000	0.000	0.000
183	A	187	GLN	0	0.002	0.004	19.911	0.007	0.007	0.000	0.000	0.000
184	A	188	LYS	1	0.862	0.947	22.010	-0.020	-0.020	0.000	0.000	0.000
185	A	189	LYS	1	0.914	0.965	17.962	-0.025	-0.025	0.000	0.000	0.000
186	A	190	GLY	0	0.010	0.024	17.873	0.019	0.019	0.000	0.000	0.000
187	A	191	VAL	0	0.010	0.016	14.215	0.008	0.008	0.000	0.000	0.000
188	A	192	LEU	0	-0.086	-0.025	16.132	-0.029	-0.029	0.000	0.000	0.000
189	A	193	GLU	-1	-0.828	-0.890	17.058	-0.005	-0.005	0.000	0.000	0.000
190	A	194	THR	0	-0.032	-0.029	19.036	-0.019	-0.019	0.000	0.000	0.000
191	A	195	PHE	0	-0.011	-0.001	18.188	0.004	0.004	0.000	0.000	0.000
192	A	196	SER	0	0.016	-0.006	23.898	-0.004	-0.004	0.000	0.000	0.000
193	A	197	GLY	0	-0.020	-0.014	27.674	0.001	0.001	0.000	0.000	0.000
194	A	198	THR	0	0.059	0.017	30.098	-0.002	-0.002	0.000	0.000	0.000
195	A	199	GLU	-1	-0.922	-0.955	31.352	-0.046	-0.046	0.000	0.000	0.000
196	A	200	THR	0	0.042	0.000	26.730	0.001	0.001	0.000	0.000	0.000
197	A	201	ASN	0	0.022	0.008	27.259	-0.012	-0.012	0.000	0.000	0.000
198	A	202	LYS	1	0.929	0.977	28.503	0.040	0.040	0.000	0.000	0.000
199	A	203	ILE	0	-0.009	0.016	24.047	0.002	0.002	0.000	0.000	0.000
200	A	204	TRP	0	0.015	-0.005	19.116	0.001	0.001	0.000	0.000	0.000
201	A	205	PRO	0	0.020	0.015	22.016	-0.010	-0.010	0.000	0.000	0.000
202	A	206	TYR	0	0.001	-0.013	21.538	-0.005	-0.005	0.000	0.000	0.000
203	A	207	VAL	0	0.004	0.015	18.112	0.000	0.000	0.000	0.000	0.000
204	A	208	TYR	0	-0.005	-0.005	17.322	-0.010	-0.010	0.000	0.000	0.000
205	A	209	ALA	0	0.055	0.010	16.937	-0.015	-0.015	0.000	0.000	0.000
206	A	210	PHE	0	-0.007	-0.002	14.222	-0.002	-0.002	0.000	0.000	0.000
207	A	211	LEU	0	0.030	0.000	12.093	0.013	0.013	0.000	0.000	0.000
208	A	212	GLN	0	-0.009	0.025	11.781	-0.056	-0.056	0.000	0.000	0.000
209	A	213	THR	0	-0.014	0.007	11.055	-0.029	-0.029	0.000	0.000	0.000
210	A	214	LYS	1	0.907	0.972	8.049	0.063	0.063	0.000	0.000	0.000
211	A	215	VAL	0	0.022	0.011	6.811	-0.263	-0.263	0.000	0.000	0.000
212	A	216	PRO	0	0.036	0.027	6.801	0.199	0.199	0.000	0.000	0.000
213	A	217	GLN	0	0.003	-0.001	10.031	-0.019	-0.019	0.000	0.000	0.000
214	A	218	NME	0	0.002	0.014	13.596	-0.037	-0.037	0.000	0.000	0.000
215	A	301	HOH	0	-0.035	-0.029	44.636	0.000	0.000	0.000	0.000	0.000
216	A	302	HOH	0	-0.018	0.001	17.154	-0.010	-0.010	0.000	0.000	0.000
217	A	303	HOH	0	-0.030	-0.023	19.895	0.003	0.003	0.000	0.000	0.000
218	A	304	HOH	0	-0.024	-0.017	40.954	0.000	0.000	0.000	0.000	0.000
219	A	305	HOH	0	-0.060	-0.045	29.791	0.001	0.001	0.000	0.000	0.000
220	A	306	HOH	0	0.036	0.033	45.839	0.000	0.000	0.000	0.000	0.000
221	A	307	HOH	0	-0.047	-0.035	22.771	0.003	0.003	0.000	0.000	0.000
222	A	308	HOH	0	-0.012	-0.010	29.237	0.000	0.000	0.000	0.000	0.000
223	A	309	HOH	0	-0.012	-0.014	39.019	-0.001	-0.001	0.000	0.000	0.000
224	A	310	HOH	0	-0.013	-0.010	37.658	-0.001	-0.001	0.000	0.000	0.000
225	A	311	HOH	0	-0.058	-0.043	47.145	0.000	0.000	0.000	0.000	0.000
226	A	312	HOH	0	-0.006	-0.012	27.731	-0.002	-0.002	0.000	0.000	0.000
227	A	313	HOH	0	-0.032	-0.022	34.106	-0.002	-0.002	0.000	0.000	0.000
228	A	314	HOH	0	0.004	-0.005	55.581	0.001	0.001	0.000	0.000	0.000
229	A	315	HOH	0	0.004	-0.004	24.606	-0.003	-0.003	0.000	0.000	0.000
230	A	316	HOH	0	0.008	0.014	21.549	-0.004	-0.004	0.000	0.000	0.000
231	A	317	HOH	0	-0.023	-0.020	30.704	0.001	0.001	0.000	0.000	0.000
232	A	319	HOH	0	0.006	-0.011	28.818	0.003	0.003	0.000	0.000	0.000
233	A	320	HOH	0	-0.013	-0.018	19.942	0.004	0.004	0.000	0.000	0.000
234	A	321	HOH	0	0.013	0.004	31.935	-0.002	-0.002	0.000	0.000	0.000
235	A	322	HOH	0	0.034	0.024	25.851	0.003	0.003	0.000	0.000	0.000
236	A	323	HOH	0	-0.053	-0.037	14.491	0.006	0.006	0.000	0.000	0.000
237	A	324	HOH	0	-0.044	-0.033	58.175	0.000	0.000	0.000	0.000	0.000
238	A	325	HOH	0	0.045	0.024	24.998	0.000	0.000	0.000	0.000	0.000
239	A	326	HOH	0	-0.036	-0.025	61.510	0.000	0.000	0.000	0.000	0.000
240	A	327	HOH	0	-0.027	-0.013	38.740	-0.001	-0.001	0.000	0.000	0.000
241	A	328	HOH	0	-0.031	-0.025	38.880	0.000	0.000	0.000	0.000	0.000
242	A	329	HOH	0	-0.063	-0.044	27.035	0.000	0.000	0.000	0.000	0.000
243	A	330	HOH	0	0.042	0.025	18.006	-0.017	-0.017	0.000	0.000	0.000
244	A	331	HOH	0	-0.042	-0.034	24.983	0.002	0.002	0.000	0.000	0.000
245	A	332	HOH	0	-0.059	-0.054	7.060	-0.004	-0.004	0.000	0.000	0.000
246	A	333	HOH	0	-0.029	-0.028	42.749	0.000	0.000	0.000	0.000	0.000
247	A	334	HOH	0	-0.007	-0.004	19.873	0.000	0.000	0.000	0.000	0.000
248	A	335	HOH	0	-0.031	-0.018	40.553	0.000	0.000	0.000	0.000	0.000
249	A	336	HOH	0	0.017	0.013	31.878	-0.002	-0.002	0.000	0.000	0.000
250	A	337	HOH	0	0.032	0.012	29.324	-0.003	-0.003	0.000	0.000	0.000
251	A	338	HOH	0	-0.011	-0.001	24.168	0.005	0.005	0.000	0.000	0.000
252	A	339	HOH	0	0.009	0.002	15.676	-0.006	-0.006	0.000	0.000	0.000
253	A	340	HOH	0	-0.003	0.000	25.831	0.004	0.004	0.000	0.000	0.000
254	A	342	HOH	0	0.032	0.033	21.742	-0.001	-0.001	0.000	0.000	0.000
255	A	343	HOH	0	0.007	0.005	16.802	-0.007	-0.007	0.000	0.000	0.000
256	A	344	HOH	0	0.027	0.012	28.923	0.001	0.001	0.000	0.000	0.000
257	A	345	HOH	0	0.051	0.035	32.192	0.000	0.000	0.000	0.000	0.000
258	A	346	HOH	0	0.006	-0.007	14.036	-0.001	-0.001	0.000	0.000	0.000
259	A	347	HOH	0	0.025	0.017	52.296	0.000	0.000	0.000	0.000	0.000
260	A	348	HOH	0	-0.045	-0.031	48.594	0.000	0.000	0.000	0.000	0.000
261	A	349	HOH	0	0.029	0.018	28.511	-0.003	-0.003	0.000	0.000	0.000
262	A	350	HOH	0	-0.034	-0.033	30.402	0.002	0.002	0.000	0.000	0.000
263	A	351	HOH	0	-0.008	-0.008	26.959	0.003	0.003	0.000	0.000	0.000
264	A	352	HOH	0	-0.012	-0.018	56.889	0.000	0.000	0.000	0.000	0.000
265	A	353	HOH	0	0.050	0.020	31.883	-0.001	-0.001	0.000	0.000	0.000
266	A	354	HOH	0	-0.027	-0.017	39.195	0.001	0.001	0.000	0.000	0.000
267	A	355	HOH	0	-0.026	-0.030	20.439	0.005	0.005	0.000	0.000	0.000
268	A	356	HOH	0	-0.013	-0.014	25.948	-0.002	-0.002	0.000	0.000	0.000
269	A	357	HOH	0	-0.035	-0.025	57.832	0.000	0.000	0.000	0.000	0.000
270	A	358	HOH	0	0.036	0.022	51.048	0.000	0.000	0.000	0.000	0.000
271	A	359	HOH	0	-0.030	-0.018	23.850	0.001	0.001	0.000	0.000	0.000
272	A	362	HOH	0	-0.049	-0.049	23.540	0.003	0.003	0.000	0.000	0.000
273	A	363	HOH	0	-0.008	-0.004	25.183	0.001	0.001	0.000	0.000	0.000
274	A	365	HOH	0	-0.026	-0.034	38.295	0.000	0.000	0.000	0.000	0.000
275	A	366	HOH	0	-0.020	-0.022	25.947	0.001	0.001	0.000	0.000	0.000
276	A	367	HOH	0	0.014	0.008	38.372	0.001	0.001	0.000	0.000	0.000
277	A	368	HOH	0	-0.036	-0.026	50.029	0.000	0.000	0.000	0.000	0.000
278	A	369	HOH	0	-0.030	-0.023	30.460	0.001	0.001	0.000	0.000	0.000
279	A	370	HOH	0	-0.041	-0.047	11.561	0.012	0.012	0.000	0.000	0.000
280	A	371	HOH	0	-0.057	-0.067	14.910	-0.007	-0.007	0.000	0.000	0.000
281	A	372	HOH	0	0.034	0.017	51.737	0.000	0.000	0.000	0.000	0.000
282	A	373	HOH	0	-0.020	-0.020	52.275	0.000	0.000	0.000	0.000	0.000
283	A	374	HOH	0	0.008	0.011	27.805	0.003	0.003	0.000	0.000	0.000
284	A	375	HOH	0	-0.038	-0.023	44.424	0.000	0.000	0.000	0.000	0.000
285	A	376	HOH	0	0.022	0.008	9.543	-0.061	-0.061	0.000	0.000	0.000
286	A	377	HOH	0	0.002	-0.014	24.426	-0.003	-0.003	0.000	0.000	0.000
287	A	378	HOH	0	-0.031	-0.015	48.557	0.000	0.000	0.000	0.000	0.000
288	A	379	HOH	0	-0.008	-0.015	21.093	-0.001	-0.001	0.000	0.000	0.000
289	A	380	HOH	0	-0.083	-0.057	51.184	0.000	0.000	0.000	0.000	0.000
290	A	381	HOH	0	-0.049	-0.037	35.587	0.001	0.001	0.000	0.000	0.000
291	A	382	HOH	0	-0.022	-0.017	16.207	0.004	0.004	0.000	0.000	0.000
292	A	383	HOH	0	-0.035	-0.026	23.932	0.004	0.004	0.000	0.000	0.000
293	A	385	HOH	0	0.044	0.037	23.215	-0.002	-0.002	0.000	0.000	0.000
294	A	390	HOH	0	-0.030	-0.014	15.515	0.006	0.006	0.000	0.000	0.000
295	A	392	HOH	0	-0.041	-0.027	33.259	0.000	0.000	0.000	0.000	0.000
296	A	394	HOH	0	-0.038	-0.035	28.108	0.001	0.001	0.000	0.000	0.000
297	A	397	HOH	0	-0.003	-0.005	27.410	-0.003	-0.003	0.000	0.000	0.000
298	A	399	HOH	0	-0.031	-0.018	62.085	0.000	0.000	0.000	0.000	0.000
299	A	401	HOH	0	-0.006	-0.006	31.680	0.000	0.000	0.000	0.000	0.000
300	A	403	HOH	0	0.019	0.018	39.466	0.000	0.000	0.000	0.000	0.000
301	A	406	HOH	0	0.023	0.030	28.852	0.004	0.004	0.000	0.000	0.000
302	A	407	HOH	0	-0.028	-0.030	23.361	0.005	0.005	0.000	0.000	0.000
303	A	408	HOH	0	-0.001	0.007	7.839	-0.197	-0.197	0.000	0.000	0.000
304	A	409	HOH	0	-0.075	-0.044	20.911	0.001	0.001	0.000	0.000	0.000
305	A	410	HOH	0	-0.029	-0.019	26.224	0.000	0.000	0.000	0.000	0.000
306	A	411	HOH	0	0.041	0.025	21.328	-0.002	-0.002	0.000	0.000	0.000
307	A	412	HOH	0	-0.045	-0.033	34.279	-0.002	-0.002	0.000	0.000	0.000
308	A	413	HOH	0	-0.035	-0.010	54.572	0.000	0.000	0.000	0.000	0.000
309	A	416	HOH	0	-0.026	-0.016	35.025	0.000	0.000	0.000	0.000	0.000
310	A	417	HOH	0	-0.006	-0.007	22.553	0.004	0.004	0.000	0.000	0.000
311	A	418	HOH	0	-0.034	-0.019	14.733	-0.007	-0.007	0.000	0.000	0.000
312	A	420	HOH	0	-0.024	-0.014	50.128	0.000	0.000	0.000	0.000	0.000
313	A	421	HOH	0	-0.035	-0.028	47.573	0.000	0.000	0.000	0.000	0.000
314	A	423	HOH	0	-0.005	-0.004	23.111	-0.009	-0.009	0.000	0.000	0.000
315	A	424	HOH	0	0.035	0.032	36.446	-0.001	-0.001	0.000	0.000	0.000
316	A	426	HOH	0	0.013	-0.004	29.599	0.002	0.002	0.000	0.000	0.000
317	A	430	HOH	0	-0.006	-0.001	57.719	0.000	0.000	0.000	0.000	0.000
318	A	433	HOH	0	0.037	0.025	26.050	0.002	0.002	0.000	0.000	0.000
319	A	434	HOH	0	-0.043	-0.030	16.073	-0.003	-0.003	0.000	0.000	0.000
320	A	435	HOH	0	0.040	0.028	57.756	0.000	0.000	0.000	0.000	0.000
321	A	436	HOH	0	-0.031	-0.021	14.177	0.013	0.013	0.000	0.000	0.000
322	A	437	HOH	0	-0.026	-0.021	33.168	0.001	0.001	0.000	0.000	0.000
323	A	440	HOH	0	-0.015	-0.013	49.249	0.000	0.000	0.000	0.000	0.000
324	A	441	HOH	0	-0.039	-0.022	23.267	-0.001	-0.001	0.000	0.000	0.000
325	A	443	HOH	0	-0.043	-0.040	63.151	0.000	0.000	0.000	0.000	0.000
326	A	446	HOH	0	0.029	0.023	30.312	0.000	0.000	0.000	0.000	0.000
327	A	447	HOH	0	-0.005	-0.037	21.840	0.002	0.002	0.000	0.000	0.000
328	A	448	HOH	0	-0.025	-0.018	33.755	0.002	0.002	0.000	0.000	0.000
329	A	449	HOH	0	-0.017	-0.036	31.320	0.001	0.001	0.000	0.000	0.000
330	A	456	HOH	0	-0.026	-0.020	11.386	0.010	0.010	0.000	0.000	0.000
331	A	459	HOH	0	-0.002	0.008	31.784	-0.001	-0.001	0.000	0.000	0.000
332	A	461	HOH	0	0.032	0.038	27.853	-0.002	-0.002	0.000	0.000	0.000
333	A	462	HOH	0	0.007	0.009	30.600	-0.002	-0.002	0.000	0.000	0.000
334	A	467	HOH	0	-0.038	-0.026	22.886	0.001	0.001	0.000	0.000	0.000
335	A	468	HOH	0	-0.022	-0.012	23.998	-0.005	-0.005	0.000	0.000	0.000
336	A	469	HOH	0	-0.019	-0.016	42.310	0.000	0.000	0.000	0.000	0.000
337	A	471	HOH	0	0.037	0.023	47.196	0.000	0.000	0.000	0.000	0.000
338	A	473	HOH	0	-0.046	-0.033	27.596	0.003	0.003	0.000	0.000	0.000
339	A	474	HOH	0	0.014	-0.004	43.793	-0.001	-0.001	0.000	0.000	0.000
340	A	481	HOH	0	-0.028	-0.023	6.700	0.166	0.166	0.000	0.000	0.000
341	A	482	HOH	0	-0.009	-0.011	32.916	-0.002	-0.002	0.000	0.000	0.000
342	A	483	HOH	0	-0.061	-0.051	41.089	0.000	0.000	0.000	0.000	0.000
343	A	484	HOH	0	-0.028	-0.020	21.880	0.004	0.004	0.000	0.000	0.000
344	A	486	HOH	0	0.032	0.035	26.747	-0.002	-0.002	0.000	0.000	0.000
345	A	487	HOH	0	0.004	0.017	16.152	-0.003	-0.003	0.000	0.000	0.000
346	A	489	HOH	0	-0.047	-0.027	43.096	0.000	0.000	0.000	0.000	0.000
347	A	490	HOH	0	-0.047	-0.034	18.806	0.001	0.001	0.000	0.000	0.000
348	A	492	HOH	0	0.032	0.021	32.634	0.001	0.001	0.000	0.000	0.000
349	A	493	HOH	0	0.001	-0.006	8.878	-0.019	-0.019	0.000	0.000	0.000
350	A	494	HOH	0	-0.038	-0.021	5.404	0.118	0.118	0.000	0.000	0.000
351	A	495	HOH	0	-0.017	-0.011	16.654	0.007	0.007	0.000	0.000	0.000
352	A	499	HOH	0	-0.018	-0.016	56.803	0.000	0.000	0.000	0.000	0.000
353	A	500	HOH	0	-0.025	-0.019	27.479	0.001	0.001	0.000	0.000	0.000
354	A	501	HOH	0	0.020	0.012	29.403	0.000	0.000	0.000	0.000	0.000
355	A	507	HOH	0	-0.041	-0.026	37.920	0.000	0.000	0.000	0.000	0.000
356	A	509	HOH	0	-0.044	-0.035	55.536	0.001	0.001	0.000	0.000	0.000
357	A	510	HOH	0	0.030	0.022	32.851	-0.001	-0.001	0.000	0.000	0.000
358	A	511	HOH	0	-0.052	-0.036	18.683	-0.001	-0.001	0.000	0.000	0.000
359	A	512	HOH	0	-0.024	-0.023	60.569	0.000	0.000	0.000	0.000	0.000
360	A	514	HOH	0	-0.027	-0.019	52.311	0.000	0.000	0.000	0.000	0.000
361	A	516	HOH	0	0.030	0.020	24.536	0.004	0.004	0.000	0.000	0.000
362	A	517	HOH	0	-0.035	-0.029	24.420	0.005	0.005	0.000	0.000	0.000
363	A	518	HOH	0	-0.020	-0.017	7.226	0.061	0.061	0.000	0.000	0.000
364	A	519	HOH	0	-0.048	-0.029	52.401	0.000	0.000	0.000	0.000	0.000
365	A	521	HOH	0	-0.025	-0.014	31.787	-0.001	-0.001	0.000	0.000	0.000
366	A	522	HOH	0	-0.033	-0.020	20.328	0.011	0.011	0.000	0.000	0.000
367	A	523	HOH	0	0.042	0.030	26.682	0.002	0.002	0.000	0.000	0.000
368	A	525	HOH	0	-0.021	-0.023	19.642	0.008	0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE)