FMO DATABASE

FMODB ID: P5N8Z

Calculation Name: 3GNL-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GNL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2018-09-07

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	371
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3342188.521427
FMO2-HF: Nuclear repulsion	3241005.929187
FMO2-HF: Total energy	-101182.59224
FMO2-MP2: Total energy	-101478.296771

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:8:ACE)

Summations of interaction energy for fragment #1(A:8: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.
1.87	2.674	-0.01	-0.315	-0.479	0

Interaction energy analysis for fragmet #1(A:8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.035

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	10	GLU	-1	-0.976	-0.963	3.865	0.600	1.404	-0.010	-0.315	-0.479
4	A	11	GLN	0	-0.061	-0.041	6.906	-0.022	-0.022	0.000	0.000	0.000
5	A	12	LEU	0	-0.005	-0.004	9.738	0.031	0.031	0.000	0.000	0.000
6	A	13	SER	0	0.035	0.036	12.885	0.079	0.079	0.000	0.000	0.000
7	A	14	LYS	1	0.979	0.976	16.103	0.135	0.135	0.000	0.000	0.000
8	A	15	ARG	1	0.843	0.905	18.671	0.215	0.215	0.000	0.000	0.000
9	A	16	LEU	0	-0.036	-0.019	16.158	0.009	0.009	0.000	0.000	0.000
10	A	17	GLU	-1	-0.877	-0.931	15.349	-0.237	-0.237	0.000	0.000	0.000
11	A	18	LYS	1	0.883	0.937	17.201	0.136	0.136	0.000	0.000	0.000
12	A	19	VAL	0	0.011	0.015	20.304	0.012	0.012	0.000	0.000	0.000
13	A	20	ALA	0	0.044	0.015	16.951	0.012	0.012	0.000	0.000	0.000
14	A	21	SER	0	-0.009	0.017	18.899	0.015	0.015	0.000	0.000	0.000
15	A	22	TYR	0	0.020	0.006	20.535	0.021	0.021	0.000	0.000	0.000
16	A	23	ILE	0	-0.033	0.011	19.258	0.014	0.014	0.000	0.000	0.000
17	A	24	THR	0	-0.020	-0.017	20.679	-0.011	-0.011	0.000	0.000	0.000
18	A	25	LYS	1	0.897	0.943	22.686	0.119	0.119	0.000	0.000	0.000
19	A	26	ASN	0	0.074	0.043	20.629	-0.012	-0.012	0.000	0.000	0.000
20	A	27	GLU	-1	-0.717	-0.818	22.203	-0.154	-0.154	0.000	0.000	0.000
21	A	28	ARG	1	0.870	0.956	22.037	0.130	0.130	0.000	0.000	0.000
22	A	29	ILE	0	0.015	-0.002	18.499	0.015	0.015	0.000	0.000	0.000
23	A	30	ALA	0	0.019	0.006	22.524	-0.007	-0.007	0.000	0.000	0.000
24	A	31	ASP	-1	-0.751	-0.845	18.901	-0.283	-0.283	0.000	0.000	0.000
25	A	32	ILE	0	0.023	0.002	21.889	-0.005	-0.005	0.000	0.000	0.000
26	A	33	GLY	0	0.002	0.005	23.488	0.005	0.005	0.000	0.000	0.000
27	A	34	SER	0	-0.052	-0.017	17.870	-0.021	-0.021	0.000	0.000	0.000
28	A	35	ASP	-1	-0.791	-0.888	16.993	-0.311	-0.311	0.000	0.000	0.000
29	A	36	HIS	0	0.002	-0.022	13.377	-0.029	-0.029	0.000	0.000	0.000
30	A	37	ALA	0	0.041	0.010	13.555	-0.073	-0.073	0.000	0.000	0.000
31	A	38	TYR	0	-0.035	-0.034	10.292	-0.070	-0.070	0.000	0.000	0.000
32	A	39	LEU	0	0.016	0.004	12.236	-0.080	-0.080	0.000	0.000	0.000
33	A	40	PRO	0	-0.011	-0.012	14.732	-0.007	-0.007	0.000	0.000	0.000
34	A	41	CYS	0	-0.015	0.006	9.809	0.031	0.031	0.000	0.000	0.000
35	A	42	PHE	0	0.033	0.017	10.640	-0.015	-0.015	0.000	0.000	0.000
36	A	43	ALA	0	0.046	0.009	11.706	0.046	0.046	0.000	0.000	0.000
37	A	44	VAL	0	-0.012	0.014	13.627	0.048	0.048	0.000	0.000	0.000
38	A	45	LYS	1	0.890	0.954	6.144	1.698	1.698	0.000	0.000	0.000
39	A	46	ASN	0	-0.008	0.017	11.629	0.093	0.093	0.000	0.000	0.000
40	A	47	GLN	0	-0.015	-0.009	13.310	0.077	0.077	0.000	0.000	0.000
41	A	48	THR	0	-0.035	0.005	16.536	0.037	0.037	0.000	0.000	0.000
42	A	49	ALA	0	-0.025	-0.010	17.498	0.028	0.028	0.000	0.000	0.000
43	A	50	SER	0	0.000	0.017	17.963	-0.020	-0.020	0.000	0.000	0.000
44	A	51	PHE	0	-0.013	-0.006	19.472	0.000	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.008	0.007	17.916	0.002	0.002	0.000	0.000	0.000
46	A	53	ILE	0	0.000	0.018	19.889	-0.002	-0.002	0.000	0.000	0.000
47	A	54	ALA	0	0.006	-0.006	18.027	-0.007	-0.007	0.000	0.000	0.000
48	A	55	GLY	0	-0.001	0.002	20.147	0.011	0.011	0.000	0.000	0.000
49	A	56	GLU	-1	-0.844	-0.936	19.815	-0.260	-0.260	0.000	0.000	0.000
50	A	57	VAL	0	0.009	0.017	23.831	0.012	0.012	0.000	0.000	0.000
51	A	58	VAL	0	0.001	0.002	25.512	0.013	0.013	0.000	0.000	0.000
52	A	59	ASP	-1	-0.788	-0.913	24.354	-0.133	-0.133	0.000	0.000	0.000
53	A	60	GLY	0	-0.052	0.005	21.957	-0.012	-0.012	0.000	0.000	0.000
54	A	61	PRO	0	0.092	0.033	19.712	-0.017	-0.017	0.000	0.000	0.000
55	A	62	PHE	0	0.060	0.047	19.372	-0.032	-0.032	0.000	0.000	0.000
56	A	63	GLN	0	-0.008	-0.017	19.241	-0.024	-0.024	0.000	0.000	0.000
57	A	64	SER	0	-0.060	-0.021	15.846	-0.019	-0.019	0.000	0.000	0.000
58	A	65	ALA	0	0.064	0.045	14.529	-0.065	-0.065	0.000	0.000	0.000
59	A	66	GLN	0	0.008	-0.003	14.818	-0.045	-0.045	0.000	0.000	0.000
60	A	67	LYS	1	0.814	0.893	13.141	0.190	0.190	0.000	0.000	0.000
61	A	68	GLN	0	0.068	0.057	7.433	0.130	0.130	0.000	0.000	0.000
62	A	69	VAL	0	0.054	0.025	9.856	-0.170	-0.170	0.000	0.000	0.000
63	A	70	ARG	1	0.865	0.923	11.229	0.244	0.244	0.000	0.000	0.000
64	A	71	SER	0	-0.016	-0.003	6.320	0.168	0.168	0.000	0.000	0.000
65	A	72	SER	0	-0.015	0.008	6.472	-0.091	-0.091	0.000	0.000	0.000
66	A	73	GLY	0	-0.031	-0.015	7.648	0.075	0.075	0.000	0.000	0.000
67	A	74	LEU	0	-0.016	-0.002	10.020	0.069	0.069	0.000	0.000	0.000
68	A	75	THR	0	-0.003	-0.017	12.504	0.042	0.042	0.000	0.000	0.000
69	A	76	GLU	-1	-1.005	-0.991	15.468	-0.140	-0.140	0.000	0.000	0.000
70	A	77	GLN	0	-0.029	-0.011	15.391	0.000	0.000	0.000	0.000	0.000
71	A	78	ILE	0	-0.020	-0.009	13.741	0.002	0.002	0.000	0.000	0.000
72	A	79	ASP	-1	-0.859	-0.905	17.523	-0.194	-0.194	0.000	0.000	0.000
73	A	80	VAL	0	-0.041	-0.025	17.119	-0.007	-0.007	0.000	0.000	0.000
74	A	81	ARG	1	0.718	0.844	20.207	0.184	0.184	0.000	0.000	0.000
75	A	82	LYS	1	0.909	0.955	23.855	0.121	0.121	0.000	0.000	0.000
76	A	83	GLY	0	0.039	0.026	26.114	0.011	0.011	0.000	0.000	0.000
77	A	84	ASN	0	-0.009	-0.007	28.156	-0.013	-0.013	0.000	0.000	0.000
78	A	85	GLY	0	0.057	0.029	29.470	0.005	0.005	0.000	0.000	0.000
79	A	86	LEU	0	0.032	0.001	28.790	-0.010	-0.010	0.000	0.000	0.000
80	A	87	ALA	0	-0.051	-0.021	30.629	0.002	0.002	0.000	0.000	0.000
81	A	88	VAL	0	-0.021	0.012	25.530	0.002	0.002	0.000	0.000	0.000
82	A	89	ILE	0	0.005	0.018	27.459	-0.007	-0.007	0.000	0.000	0.000
83	A	90	GLU	-1	-0.894	-0.958	29.296	-0.088	-0.088	0.000	0.000	0.000
84	A	91	LYS	1	0.931	0.962	31.084	0.078	0.078	0.000	0.000	0.000
85	A	92	LYS	1	0.954	0.971	30.886	0.094	0.094	0.000	0.000	0.000
86	A	93	ASP	-1	-0.778	-0.857	27.158	-0.140	-0.140	0.000	0.000	0.000
87	A	94	ALA	0	-0.030	-0.003	27.765	-0.008	-0.008	0.000	0.000	0.000
88	A	95	ILE	0	0.010	-0.002	25.136	-0.006	-0.006	0.000	0.000	0.000
89	A	96	ASP	-1	-0.804	-0.884	26.635	-0.120	-0.120	0.000	0.000	0.000
90	A	97	THR	0	-0.045	-0.062	24.639	0.015	0.015	0.000	0.000	0.000
91	A	98	ILE	0	0.000	0.012	25.355	-0.012	-0.012	0.000	0.000	0.000
92	A	99	VAL	0	-0.023	-0.008	21.317	0.009	0.009	0.000	0.000	0.000
93	A	100	ILE	0	0.024	0.008	24.351	-0.003	-0.003	0.000	0.000	0.000
94	A	101	ALA	0	0.000	-0.007	22.251	0.013	0.013	0.000	0.000	0.000
95	A	102	GLY	0	0.023	0.022	23.873	-0.004	-0.004	0.000	0.000	0.000
96	A	103	MET	0	-0.015	0.009	24.820	0.010	0.010	0.000	0.000	0.000
97	A	104	GLY	0	-0.015	-0.018	28.229	0.003	0.003	0.000	0.000	0.000
98	A	105	GLY	0	0.049	0.018	31.788	-0.003	-0.003	0.000	0.000	0.000
99	A	106	THR	0	0.009	-0.002	33.711	0.000	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.004	0.020	30.416	0.002	0.002	0.000	0.000	0.000
101	A	108	ILE	0	0.026	0.006	28.647	-0.001	-0.001	0.000	0.000	0.000
102	A	109	ARG	1	0.795	0.908	32.157	0.064	0.064	0.000	0.000	0.000
103	A	110	THR	0	0.011	0.013	35.647	0.003	0.003	0.000	0.000	0.000
104	A	111	ILE	0	-0.026	0.002	29.584	0.001	0.001	0.000	0.000	0.000
105	A	112	LEU	0	0.024	0.005	31.627	-0.001	-0.001	0.000	0.000	0.000
106	A	113	GLU	-1	-0.854	-0.912	34.662	-0.066	-0.066	0.000	0.000	0.000
107	A	114	GLU	-1	-0.871	-0.947	36.485	-0.078	-0.078	0.000	0.000	0.000
108	A	115	GLY	0	-0.008	0.011	34.431	0.001	0.001	0.000	0.000	0.000
109	A	116	ALA	0	0.056	0.027	35.218	-0.003	-0.003	0.000	0.000	0.000
110	A	117	ALA	0	-0.012	-0.007	37.439	0.000	0.000	0.000	0.000	0.000
111	A	118	LYS	1	0.779	0.880	32.392	0.103	0.103	0.000	0.000	0.000
112	A	119	LEU	0	0.062	0.046	32.572	-0.007	-0.007	0.000	0.000	0.000
113	A	120	ALA	0	-0.039	-0.003	34.515	0.001	0.001	0.000	0.000	0.000
114	A	121	GLY	0	0.050	0.026	34.286	-0.005	-0.005	0.000	0.000	0.000
115	A	122	VAL	0	-0.011	0.022	29.798	-0.002	-0.002	0.000	0.000	0.000
116	A	123	THR	0	-0.031	-0.055	30.876	0.005	0.005	0.000	0.000	0.000
117	A	124	LYS	1	0.776	0.877	25.537	0.148	0.148	0.000	0.000	0.000
118	A	125	LEU	0	-0.007	0.016	28.543	-0.008	-0.008	0.000	0.000	0.000
119	A	126	ILE	0	-0.010	0.001	23.432	0.007	0.007	0.000	0.000	0.000
120	A	127	LEU	0	0.001	-0.002	26.075	-0.010	-0.010	0.000	0.000	0.000
121	A	128	GLN	0	0.007	-0.008	24.424	-0.009	-0.009	0.000	0.000	0.000
122	A	129	PRO	0	0.009	0.031	26.958	-0.005	-0.005	0.000	0.000	0.000
123	A	130	ASN	0	0.030	0.015	25.860	0.000	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.017	-0.002	29.581	0.006	0.006	0.000	0.000	0.000
125	A	132	ALA	0	0.005	-0.004	33.437	-0.003	-0.003	0.000	0.000	0.000
126	A	133	ALA	0	0.075	0.028	33.370	-0.001	-0.001	0.000	0.000	0.000
127	A	134	TRP	0	0.006	-0.009	34.767	-0.002	-0.002	0.000	0.000	0.000
128	A	135	GLN	0	0.001	0.004	36.952	0.001	0.001	0.000	0.000	0.000
129	A	136	LEU	0	0.023	0.004	32.031	0.001	0.001	0.000	0.000	0.000
130	A	137	ARG	1	0.763	0.887	34.044	0.074	0.074	0.000	0.000	0.000
131	A	138	GLU	-1	-0.836	-0.904	38.159	-0.052	-0.052	0.000	0.000	0.000
132	A	139	TRP	0	-0.024	-0.006	35.488	0.000	0.000	0.000	0.000	0.000
133	A	140	SER	0	-0.003	-0.018	37.062	0.002	0.002	0.000	0.000	0.000
134	A	141	GLU	-1	-0.835	-0.913	38.836	-0.049	-0.049	0.000	0.000	0.000
135	A	142	GLN	0	0.013	-0.010	42.539	-0.001	-0.001	0.000	0.000	0.000
136	A	143	ASN	0	-0.046	-0.014	39.709	0.003	0.003	0.000	0.000	0.000
137	A	144	ASN	0	0.035	0.036	41.054	-0.001	-0.001	0.000	0.000	0.000
138	A	145	TRP	0	0.033	0.003	32.843	-0.004	-0.004	0.000	0.000	0.000
139	A	146	LEU	0	-0.006	0.008	37.407	0.002	0.002	0.000	0.000	0.000
140	A	147	ILE	0	0.005	0.001	33.741	-0.006	-0.006	0.000	0.000	0.000
141	A	148	THR	0	-0.068	-0.023	32.283	0.002	0.002	0.000	0.000	0.000
142	A	149	SER	0	0.011	-0.026	29.504	0.004	0.004	0.000	0.000	0.000
143	A	150	GLU	-1	-0.757	-0.869	30.178	-0.079	-0.079	0.000	0.000	0.000
144	A	151	ALA	0	-0.003	0.006	26.789	0.003	0.003	0.000	0.000	0.000
145	A	152	ILE	0	-0.013	0.003	28.819	-0.002	-0.002	0.000	0.000	0.000
146	A	153	LEU	0	0.009	0.017	23.103	0.004	0.004	0.000	0.000	0.000
147	A	154	ARG	1	0.912	0.952	26.402	0.059	0.059	0.000	0.000	0.000
148	A	155	GLU	-1	-0.777	-0.891	19.057	-0.182	-0.182	0.000	0.000	0.000
149	A	156	ASP	-1	-0.923	-0.968	21.221	-0.113	-0.113	0.000	0.000	0.000
150	A	157	ASN	0	-0.093	-0.063	24.295	0.004	0.004	0.000	0.000	0.000
151	A	158	LYS	1	0.953	0.997	24.126	0.112	0.112	0.000	0.000	0.000
152	A	159	VAL	0	-0.040	-0.031	27.297	-0.004	-0.004	0.000	0.000	0.000
153	A	160	TYR	0	0.000	0.005	24.108	-0.003	-0.003	0.000	0.000	0.000
154	A	161	GLU	-1	-0.785	-0.897	27.929	-0.076	-0.076	0.000	0.000	0.000
155	A	162	ILE	0	0.011	0.001	23.818	-0.008	-0.008	0.000	0.000	0.000
156	A	163	MET	0	-0.039	-0.012	27.931	0.011	0.011	0.000	0.000	0.000
157	A	164	VAL	0	0.021	0.013	27.241	-0.009	-0.009	0.000	0.000	0.000
158	A	165	LEU	0	-0.020	-0.013	29.897	0.010	0.010	0.000	0.000	0.000
159	A	166	ALA	0	0.013	0.001	31.835	-0.007	-0.007	0.000	0.000	0.000
160	A	167	PRO	0	0.015	0.025	34.263	0.004	0.004	0.000	0.000	0.000
161	A	168	SER	0	-0.009	0.008	37.420	0.002	0.002	0.000	0.000	0.000
162	A	169	GLU	-1	-0.846	-0.877	40.704	-0.049	-0.049	0.000	0.000	0.000
163	A	170	LYS	1	0.915	0.968	43.923	0.047	0.047	0.000	0.000	0.000
164	A	171	PRO	0	0.060	0.013	44.452	-0.003	-0.003	0.000	0.000	0.000
165	A	172	VAL	0	-0.032	0.006	40.803	0.000	0.000	0.000	0.000	0.000
166	A	173	THR	0	-0.004	0.005	43.992	0.001	0.001	0.000	0.000	0.000
167	A	174	TRP	0	-0.035	-0.010	38.884	0.001	0.001	0.000	0.000	0.000
168	A	175	THR	0	0.036	0.026	44.666	0.002	0.002	0.000	0.000	0.000
169	A	176	LYS	1	0.962	0.979	44.716	0.033	0.033	0.000	0.000	0.000
170	A	177	GLN	0	0.061	0.023	44.197	-0.003	-0.003	0.000	0.000	0.000
171	A	178	GLU	-1	-0.803	-0.876	41.185	-0.052	-0.052	0.000	0.000	0.000
172	A	179	ILE	0	0.037	0.017	39.897	-0.004	-0.004	0.000	0.000	0.000
173	A	180	PHE	0	-0.062	-0.015	39.599	-0.004	-0.004	0.000	0.000	0.000
174	A	181	PHE	0	0.023	-0.014	38.506	-0.002	-0.002	0.000	0.000	0.000
175	A	182	GLY	0	0.076	0.044	36.285	-0.003	-0.003	0.000	0.000	0.000
176	A	183	PRO	0	-0.028	-0.002	36.903	0.003	0.003	0.000	0.000	0.000
177	A	184	CYS	0	-0.008	-0.007	34.103	0.003	0.003	0.000	0.000	0.000
178	A	185	LEU	0	-0.005	0.008	31.603	0.003	0.003	0.000	0.000	0.000
179	A	186	LEU	0	0.000	0.001	35.444	0.003	0.003	0.000	0.000	0.000
180	A	187	LYS	1	0.956	0.978	38.208	0.055	0.055	0.000	0.000	0.000
181	A	188	GLU	-1	-0.869	-0.906	31.694	-0.068	-0.068	0.000	0.000	0.000
182	A	189	GLN	0	-0.045	-0.002	36.455	0.004	0.004	0.000	0.000	0.000
183	A	190	SER	0	0.057	0.020	32.054	0.005	0.005	0.000	0.000	0.000
184	A	191	ALA	0	0.035	-0.002	33.390	0.002	0.002	0.000	0.000	0.000
185	A	192	ILE	0	-0.008	-0.008	28.597	0.003	0.003	0.000	0.000	0.000
186	A	193	PHE	0	0.040	0.029	32.935	0.001	0.001	0.000	0.000	0.000
187	A	194	LYS	1	0.915	0.950	35.188	0.040	0.040	0.000	0.000	0.000
188	A	195	SER	0	-0.031	-0.011	34.915	0.001	0.001	0.000	0.000	0.000
189	A	196	LYS	1	0.957	0.990	33.777	0.067	0.067	0.000	0.000	0.000
190	A	197	TRP	0	0.018	-0.007	36.331	0.002	0.002	0.000	0.000	0.000
191	A	198	ARG	1	0.911	0.954	39.628	0.033	0.033	0.000	0.000	0.000
192	A	199	HIS	0	-0.058	-0.019	37.554	0.004	0.004	0.000	0.000	0.000
193	A	200	GLU	-1	-0.824	-0.897	37.157	-0.050	-0.050	0.000	0.000	0.000
194	A	201	ALA	0	0.062	0.021	41.022	0.001	0.001	0.000	0.000	0.000
195	A	202	ASN	0	-0.001	0.000	43.344	0.002	0.002	0.000	0.000	0.000
196	A	203	THR	0	0.010	0.018	42.035	0.002	0.002	0.000	0.000	0.000
197	A	204	TRP	0	0.016	-0.003	41.817	0.001	0.001	0.000	0.000	0.000
198	A	205	GLN	0	0.069	0.031	46.639	0.001	0.001	0.000	0.000	0.000
199	A	206	ASN	0	-0.008	-0.007	46.041	0.002	0.002	0.000	0.000	0.000
200	A	207	ILE	0	-0.023	-0.007	45.037	0.001	0.001	0.000	0.000	0.000
201	A	208	ILE	0	0.039	0.015	49.357	0.001	0.001	0.000	0.000	0.000
202	A	209	GLN	0	-0.040	0.019	52.408	0.001	0.001	0.000	0.000	0.000
203	A	210	THR	0	-0.017	-0.011	51.031	0.001	0.001	0.000	0.000	0.000
204	A	211	ILE	0	-0.045	-0.024	51.262	0.001	0.001	0.000	0.000	0.000
205	A	212	SER	0	-0.012	-0.019	54.773	0.001	0.001	0.000	0.000	0.000
206	A	213	ASN	0	-0.038	-0.018	56.992	0.001	0.001	0.000	0.000	0.000
207	A	214	ASN	0	0.020	0.043	54.809	0.002	0.002	0.000	0.000	0.000
208	A	215	GLN	0	0.015	0.028	58.913	-0.001	-0.001	0.000	0.000	0.000
209	A	216	PRO	0	-0.010	-0.007	62.110	0.001	0.001	0.000	0.000	0.000
210	A	217	VAL	0	0.024	0.011	57.706	-0.001	-0.001	0.000	0.000	0.000
211	A	218	SER	0	0.000	-0.004	57.035	0.000	0.000	0.000	0.000	0.000
212	A	219	THR	0	0.040	0.001	59.088	0.000	0.000	0.000	0.000	0.000
213	A	220	GLU	-1	-0.795	-0.838	54.701	-0.027	-0.027	0.000	0.000	0.000
214	A	221	ASN	0	-0.013	-0.037	53.499	-0.003	-0.003	0.000	0.000	0.000
215	A	222	GLN	0	0.032	0.019	55.196	-0.001	-0.001	0.000	0.000	0.000
216	A	223	ALA	0	-0.062	-0.025	54.961	0.000	0.000	0.000	0.000	0.000
217	A	224	LYS	1	0.982	0.997	47.032	0.034	0.034	0.000	0.000	0.000
218	A	225	ILE	0	0.017	0.005	51.410	-0.001	-0.001	0.000	0.000	0.000
219	A	226	ARG	1	1.013	1.018	53.168	0.027	0.027	0.000	0.000	0.000
220	A	227	GLU	-1	-0.987	-0.981	47.789	-0.041	-0.041	0.000	0.000	0.000
221	A	228	LEU	0	-0.040	-0.032	47.093	-0.002	-0.002	0.000	0.000	0.000
222	A	229	GLU	-1	-0.883	-0.948	49.415	-0.027	-0.027	0.000	0.000	0.000
223	A	230	HIS	0	0.021	0.015	49.121	0.000	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.946	0.968	43.670	0.044	0.044	0.000	0.000	0.000
225	A	232	ILE	0	0.008	0.006	46.521	-0.001	-0.001	0.000	0.000	0.000
226	A	233	ALA	0	0.026	0.024	48.191	0.000	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.044	-0.019	45.712	0.000	0.000	0.000	0.000	0.000
228	A	235	VAL	0	-0.004	-0.005	42.788	-0.001	-0.001	0.000	0.000	0.000
229	A	236	GLU	-1	-0.911	-0.951	45.155	-0.028	-0.028	0.000	0.000	0.000
230	A	237	ASP	-1	-0.895	-0.948	48.063	-0.033	-0.033	0.000	0.000	0.000
231	A	238	VAL	0	-0.042	-0.030	42.179	0.000	0.000	0.000	0.000	0.000
232	A	239	LEU	0	-0.076	-0.034	40.971	-0.001	-0.001	0.000	0.000	0.000
233	A	240	LYS	1	0.885	0.957	44.588	0.032	0.032	0.000	0.000	0.000
234	A	241	GLU	-1	-0.926	-0.946	46.113	-0.025	-0.025	0.000	0.000	0.000
235	A	242	GLY	0	-0.005	-0.004	48.703	-0.001	-0.001	0.000	0.000	0.000
236	A	243	NME	0	0.025	0.024	51.134	0.000	0.000	0.000	0.000	0.000
237	A	249	HOH	0	-0.029	-0.021	32.713	0.000	0.000	0.000	0.000	0.000
238	A	250	HOH	0	0.029	0.013	34.705	-0.002	-0.002	0.000	0.000	0.000
239	A	251	HOH	0	-0.026	-0.016	33.738	0.001	0.001	0.000	0.000	0.000
240	A	254	HOH	0	-0.004	-0.007	15.902	-0.020	-0.020	0.000	0.000	0.000
241	A	255	HOH	0	-0.067	-0.049	44.762	0.001	0.001	0.000	0.000	0.000
242	A	256	HOH	0	0.030	0.010	20.984	0.002	0.002	0.000	0.000	0.000
243	A	257	HOH	0	-0.031	-0.018	33.370	0.002	0.002	0.000	0.000	0.000
244	A	258	HOH	0	-0.027	-0.028	49.006	0.000	0.000	0.000	0.000	0.000
245	A	260	HOH	0	-0.010	-0.008	41.242	-0.001	-0.001	0.000	0.000	0.000
246	A	261	HOH	0	0.010	0.017	37.352	-0.001	-0.001	0.000	0.000	0.000
247	A	263	HOH	0	0.004	0.000	18.891	0.011	0.011	0.000	0.000	0.000
248	A	264	HOH	0	-0.053	-0.035	9.314	-0.070	-0.070	0.000	0.000	0.000
249	A	265	HOH	0	0.017	0.022	30.234	-0.001	-0.001	0.000	0.000	0.000
250	A	266	HOH	0	-0.030	-0.026	37.209	-0.001	-0.001	0.000	0.000	0.000
251	A	267	HOH	0	-0.017	-0.017	31.481	0.001	0.001	0.000	0.000	0.000
252	A	268	HOH	0	-0.018	-0.017	35.703	-0.001	-0.001	0.000	0.000	0.000
253	A	269	HOH	0	-0.020	-0.003	30.430	0.001	0.001	0.000	0.000	0.000
254	A	270	HOH	0	-0.025	-0.010	43.940	0.000	0.000	0.000	0.000	0.000
255	A	273	HOH	0	0.031	0.019	29.880	0.000	0.000	0.000	0.000	0.000
256	A	274	HOH	0	-0.044	-0.031	40.769	0.000	0.000	0.000	0.000	0.000
257	A	275	HOH	0	0.005	-0.007	29.448	0.003	0.003	0.000	0.000	0.000
258	A	278	HOH	0	0.040	0.023	19.656	0.000	0.000	0.000	0.000	0.000
259	A	280	HOH	0	0.021	0.013	25.199	0.000	0.000	0.000	0.000	0.000
260	A	281	HOH	0	-0.025	-0.019	38.725	0.001	0.001	0.000	0.000	0.000
261	A	282	HOH	0	-0.027	-0.022	36.618	0.001	0.001	0.000	0.000	0.000
262	A	283	HOH	0	0.012	0.014	57.799	0.000	0.000	0.000	0.000	0.000
263	A	284	HOH	0	-0.024	-0.031	17.216	0.014	0.014	0.000	0.000	0.000
264	A	286	HOH	0	-0.069	-0.040	23.008	0.005	0.005	0.000	0.000	0.000
265	A	287	HOH	0	0.020	0.015	45.434	-0.001	-0.001	0.000	0.000	0.000
266	A	288	HOH	0	-0.026	-0.020	46.860	0.000	0.000	0.000	0.000	0.000
267	A	289	HOH	0	-0.024	-0.026	23.902	0.004	0.004	0.000	0.000	0.000
268	A	290	HOH	0	-0.035	-0.021	10.168	0.013	0.013	0.000	0.000	0.000
269	A	291	HOH	0	0.008	0.004	21.011	-0.007	-0.007	0.000	0.000	0.000
270	A	292	HOH	0	0.023	0.014	15.854	-0.009	-0.009	0.000	0.000	0.000
271	A	293	HOH	0	0.009	0.001	22.033	0.002	0.002	0.000	0.000	0.000
272	A	294	HOH	0	-0.019	-0.018	55.734	0.000	0.000	0.000	0.000	0.000
273	A	296	HOH	0	-0.020	-0.023	33.385	-0.002	-0.002	0.000	0.000	0.000
274	A	297	HOH	0	-0.030	-0.017	14.379	-0.004	-0.004	0.000	0.000	0.000
275	A	298	HOH	0	-0.021	-0.014	50.181	0.000	0.000	0.000	0.000	0.000
276	A	300	HOH	0	-0.034	-0.031	38.131	-0.001	-0.001	0.000	0.000	0.000
277	A	301	HOH	0	0.041	0.038	28.764	-0.004	-0.004	0.000	0.000	0.000
278	A	302	HOH	0	-0.016	-0.011	45.809	0.000	0.000	0.000	0.000	0.000
279	A	303	HOH	0	-0.018	-0.012	13.181	0.019	0.019	0.000	0.000	0.000
280	A	306	HOH	0	-0.045	-0.034	31.725	0.002	0.002	0.000	0.000	0.000
281	A	307	HOH	0	0.030	0.019	32.503	-0.002	-0.002	0.000	0.000	0.000
282	A	308	HOH	0	-0.025	-0.022	27.646	0.001	0.001	0.000	0.000	0.000
283	A	309	HOH	0	-0.026	-0.025	18.728	-0.014	-0.014	0.000	0.000	0.000
284	A	310	HOH	0	-0.021	0.002	30.672	-0.002	-0.002	0.000	0.000	0.000
285	A	312	HOH	0	-0.001	-0.005	57.358	0.000	0.000	0.000	0.000	0.000
286	A	313	HOH	0	-0.036	-0.021	29.844	-0.004	-0.004	0.000	0.000	0.000
287	A	315	HOH	0	-0.053	-0.039	46.386	0.001	0.001	0.000	0.000	0.000
288	A	316	HOH	0	-0.044	-0.025	47.713	0.001	0.001	0.000	0.000	0.000
289	A	317	HOH	0	0.042	0.035	12.978	-0.005	-0.005	0.000	0.000	0.000
290	A	318	HOH	0	0.033	0.027	25.545	-0.001	-0.001	0.000	0.000	0.000
291	A	319	HOH	0	-0.027	-0.019	50.828	0.000	0.000	0.000	0.000	0.000
292	A	320	HOH	0	-0.034	-0.024	38.652	0.001	0.001	0.000	0.000	0.000
293	A	322	HOH	0	0.032	0.040	36.903	0.001	0.001	0.000	0.000	0.000
294	A	324	HOH	0	0.035	0.023	32.308	0.000	0.000	0.000	0.000	0.000
295	A	326	HOH	0	0.006	0.009	25.559	-0.002	-0.002	0.000	0.000	0.000
296	A	328	HOH	0	-0.024	-0.022	8.752	-0.046	-0.046	0.000	0.000	0.000
297	A	330	HOH	0	0.003	0.002	33.424	-0.002	-0.002	0.000	0.000	0.000
298	A	331	HOH	0	-0.030	-0.018	17.932	-0.009	-0.009	0.000	0.000	0.000
299	A	333	HOH	0	-0.006	-0.014	45.336	0.001	0.001	0.000	0.000	0.000
300	A	334	HOH	0	-0.032	-0.034	17.359	-0.014	-0.014	0.000	0.000	0.000
301	A	335	HOH	0	-0.074	-0.072	20.800	0.007	0.007	0.000	0.000	0.000
302	A	336	HOH	0	-0.016	-0.006	46.709	0.000	0.000	0.000	0.000	0.000
303	A	337	HOH	0	-0.010	-0.016	23.593	0.004	0.004	0.000	0.000	0.000
304	A	338	HOH	0	-0.043	-0.035	33.972	0.003	0.003	0.000	0.000	0.000
305	A	339	HOH	0	-0.015	-0.012	51.032	0.000	0.000	0.000	0.000	0.000
306	A	340	HOH	0	0.015	0.014	60.962	0.000	0.000	0.000	0.000	0.000
307	A	342	HOH	0	-0.023	-0.014	52.465	0.000	0.000	0.000	0.000	0.000
308	A	343	HOH	0	0.022	0.015	39.410	0.000	0.000	0.000	0.000	0.000
309	A	345	HOH	0	0.051	0.038	14.104	-0.004	-0.004	0.000	0.000	0.000
310	A	346	HOH	0	-0.002	0.000	38.869	-0.002	-0.002	0.000	0.000	0.000
311	A	347	HOH	0	-0.018	-0.018	18.278	0.013	0.013	0.000	0.000	0.000
312	A	348	HOH	0	-0.026	-0.020	31.851	0.002	0.002	0.000	0.000	0.000
313	A	349	HOH	0	0.005	0.007	33.610	-0.002	-0.002	0.000	0.000	0.000
314	A	350	HOH	0	0.034	0.039	13.989	-0.010	-0.010	0.000	0.000	0.000
315	A	351	HOH	0	0.002	0.002	10.589	-0.025	-0.025	0.000	0.000	0.000
316	A	352	HOH	0	0.044	0.020	22.639	0.001	0.001	0.000	0.000	0.000
317	A	354	HOH	0	-0.036	-0.030	11.218	0.016	0.016	0.000	0.000	0.000
318	A	357	HOH	0	0.032	0.016	10.814	-0.015	-0.015	0.000	0.000	0.000
319	A	358	HOH	0	-0.023	-0.015	16.995	-0.002	-0.002	0.000	0.000	0.000
320	A	359	HOH	0	-0.013	-0.018	31.511	-0.001	-0.001	0.000	0.000	0.000
321	A	360	HOH	0	0.022	0.014	23.643	0.006	0.006	0.000	0.000	0.000
322	A	361	HOH	0	-0.018	-0.034	23.286	0.007	0.007	0.000	0.000	0.000
323	A	362	HOH	0	-0.067	-0.053	18.158	0.009	0.009	0.000	0.000	0.000
324	A	364	HOH	0	-0.059	-0.038	40.757	0.001	0.001	0.000	0.000	0.000
325	A	365	HOH	0	-0.054	-0.036	32.863	0.003	0.003	0.000	0.000	0.000
326	A	366	HOH	0	-0.005	-0.004	15.870	0.019	0.019	0.000	0.000	0.000
327	A	367	HOH	0	-0.051	-0.057	41.185	0.000	0.000	0.000	0.000	0.000
328	A	369	HOH	0	-0.011	-0.004	20.092	-0.001	-0.001	0.000	0.000	0.000
329	A	370	HOH	0	-0.039	-0.024	35.317	-0.001	-0.001	0.000	0.000	0.000
330	A	372	HOH	0	-0.020	-0.016	31.401	0.001	0.001	0.000	0.000	0.000
331	A	375	HOH	0	-0.026	-0.025	35.347	0.002	0.002	0.000	0.000	0.000
332	A	376	HOH	0	-0.035	-0.027	35.180	0.002	0.002	0.000	0.000	0.000
333	A	378	HOH	0	-0.030	-0.017	15.811	0.001	0.001	0.000	0.000	0.000
334	A	379	HOH	0	0.022	0.021	43.962	0.000	0.000	0.000	0.000	0.000
335	A	381	HOH	0	-0.049	-0.032	26.733	-0.006	-0.006	0.000	0.000	0.000
336	A	382	HOH	0	-0.033	-0.042	41.656	-0.001	-0.001	0.000	0.000	0.000
337	A	384	HOH	0	-0.014	-0.009	44.508	0.001	0.001	0.000	0.000	0.000
338	A	385	HOH	0	-0.043	-0.021	45.729	0.001	0.001	0.000	0.000	0.000
339	A	386	HOH	0	-0.061	-0.035	19.285	0.010	0.010	0.000	0.000	0.000
340	A	387	HOH	0	0.006	-0.011	37.770	0.000	0.000	0.000	0.000	0.000
341	A	388	HOH	0	-0.058	-0.040	42.897	-0.001	-0.001	0.000	0.000	0.000
342	A	389	HOH	0	-0.066	-0.050	38.869	0.001	0.001	0.000	0.000	0.000
343	A	391	HOH	0	0.020	0.028	11.315	-0.045	-0.045	0.000	0.000	0.000
344	A	394	HOH	0	-0.074	-0.100	56.913	0.000	0.000	0.000	0.000	0.000
345	A	395	HOH	0	0.011	0.003	35.684	-0.002	-0.002	0.000	0.000	0.000
346	A	396	HOH	0	-0.030	-0.032	48.926	0.000	0.000	0.000	0.000	0.000
347	A	402	HOH	0	0.000	-0.008	19.419	0.000	0.000	0.000	0.000	0.000
348	A	405	HOH	0	-0.020	-0.025	14.794	-0.002	-0.002	0.000	0.000	0.000
349	A	413	HOH	0	-0.039	-0.024	52.549	0.000	0.000	0.000	0.000	0.000
350	A	416	HOH	0	0.026	0.013	13.470	-0.001	-0.001	0.000	0.000	0.000
351	A	419	HOH	0	-0.033	-0.023	61.721	0.000	0.000	0.000	0.000	0.000
352	A	422	HOH	0	-0.045	-0.042	42.602	0.000	0.000	0.000	0.000	0.000
353	A	425	HOH	0	-0.011	-0.010	21.259	0.007	0.007	0.000	0.000	0.000
354	A	426	HOH	0	-0.045	-0.059	29.074	0.001	0.001	0.000	0.000	0.000
355	A	428	HOH	0	-0.039	-0.019	19.172	0.010	0.010	0.000	0.000	0.000
356	A	429	HOH	0	-0.041	-0.041	29.290	-0.001	-0.001	0.000	0.000	0.000
357	A	432	HOH	0	-0.032	-0.021	63.621	0.000	0.000	0.000	0.000	0.000
358	A	435	HOH	0	0.003	0.024	46.630	0.000	0.000	0.000	0.000	0.000
359	A	437	HOH	0	-0.004	-0.017	23.399	0.001	0.001	0.000	0.000	0.000
360	A	439	HOH	0	-0.031	-0.032	30.168	0.000	0.000	0.000	0.000	0.000
361	A	440	HOH	0	0.040	0.024	27.794	0.001	0.001	0.000	0.000	0.000
362	A	443	HOH	0	-0.033	-0.025	34.925	0.001	0.001	0.000	0.000	0.000
363	A	444	HOH	0	0.024	0.015	31.720	-0.002	-0.002	0.000	0.000	0.000
364	A	449	HOH	0	-0.010	-0.027	56.715	0.000	0.000	0.000	0.000	0.000
365	A	456	HOH	0	0.020	0.017	27.539	-0.003	-0.003	0.000	0.000	0.000
366	A	459	HOH	0	-0.035	-0.018	52.765	0.001	0.001	0.000	0.000	0.000
367	B	255	HOH	0	0.054	0.036	55.078	0.000	0.000	0.000	0.000	0.000
368	B	315	HOH	0	0.016	0.016	54.646	0.000	0.000	0.000	0.000	0.000
369	B	316	HOH	0	-0.045	-0.031	39.699	0.000	0.000	0.000	0.000	0.000
370	B	334	HOH	0	-0.019	-0.021	61.108	0.000	0.000	0.000	0.000	0.000
371	B	438	HOH	0	0.009	0.012	34.027	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ACE)