FMO DATABASE

FMODB ID: X1N8Z

Calculation Name: 2POF-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2POF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X7A5

Base Structure: X-ray

Registration Date: 2018-06-04

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	339
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3279076.879
FMO2-HF: Nuclear repulsion	3181161.644702
FMO2-HF: Total energy	-97915.234298
FMO2-MP2: Total energy	-98195.15539

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:30:ACE)

Summations of interaction energy for fragment #1(A:30: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.
3.477	0.54	6.404	-1.522	-1.946	-0.014

Interaction energy analysis for fragmet #1(A:30:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	32	ASP	-1	-0.796	-0.907	3.811	-0.476	0.937	-0.016	-0.601	-0.797	-0.002
4	A	33	THR	0	0.068	0.061	5.710	0.259	0.259	0.000	0.000	0.000	0.000
5	A	34	LEU	0	0.059	0.024	7.475	0.176	0.176	0.000	0.000	0.000	0.000
6	A	35	ARG	1	0.782	0.885	9.367	0.633	0.633	0.000	0.000	0.000	0.000
7	A	36	LYS	1	0.944	0.978	6.979	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	37	ILE	0	0.026	0.036	11.194	0.044	0.044	0.000	0.000	0.000	0.000
9	A	38	VAL	0	-0.025	-0.021	13.401	0.046	0.046	0.000	0.000	0.000	0.000
10	A	39	LEU	0	-0.064	-0.051	13.728	0.034	0.034	0.000	0.000	0.000	0.000
11	A	40	GLU	-1	-0.921	-0.951	12.357	0.000	0.000	0.000	0.000	0.000	0.000
12	A	41	GLU	-1	-0.894	-0.926	14.037	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	55	CYS	0	-0.094	-0.028	17.518	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	43	LEU	0	0.015	0.013	19.148	0.013	0.013	0.000	0.000	0.000	0.000
15	A	44	PRO	0	0.003	-0.008	19.061	0.009	0.009	0.000	0.000	0.000	0.000
16	A	45	ASN	0	0.087	0.062	21.609	0.018	0.018	0.000	0.000	0.000	0.000
17	A	46	GLN	0	0.005	0.015	23.342	0.002	0.002	0.000	0.000	0.000	0.000
18	A	47	GLN	0	-0.003	-0.025	24.825	0.000	0.000	0.000	0.000	0.000	0.000
19	A	48	GLN	0	-0.019	0.017	25.852	0.002	0.002	0.000	0.000	0.000	0.000
20	A	49	ASN	0	-0.026	-0.031	26.117	0.007	0.007	0.000	0.000	0.000	0.000
21	A	50	GLN	0	-0.054	-0.025	28.242	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	51	ASN	0	-0.002	0.042	25.372	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	52	PRO	0	0.001	-0.009	23.729	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	53	SER	0	-0.033	-0.006	21.830	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	54	PRO	0	0.076	0.011	16.836	0.004	0.004	0.000	0.000	0.000	0.000
26	A	56	ALA	0	-0.006	-0.009	20.845	0.015	0.015	0.000	0.000	0.000	0.000
27	A	57	GLU	-1	-0.908	-0.961	23.557	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	58	VAL	0	-0.003	0.006	21.802	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	59	LYS	1	0.949	0.977	24.329	0.088	0.088	0.000	0.000	0.000	0.000
30	A	60	PRO	0	0.065	0.030	24.823	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	61	ASN	0	0.005	-0.005	25.834	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	62	ALA	0	-0.028	0.000	27.730	0.002	0.002	0.000	0.000	0.000	0.000
33	A	63	GLY	0	0.025	0.018	24.304	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	64	TYR	0	-0.028	-0.014	21.902	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	65	VAL	0	0.020	0.009	18.373	0.016	0.016	0.000	0.000	0.000	0.000
36	A	66	VAL	0	0.008	0.004	21.239	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	67	LEU	0	0.008	0.004	15.233	0.013	0.013	0.000	0.000	0.000	0.000
38	A	68	LYS	1	0.798	0.901	19.399	0.134	0.134	0.000	0.000	0.000	0.000
39	A	69	ASP	-1	-0.762	-0.844	15.901	-0.333	-0.333	0.000	0.000	0.000	0.000
40	A	70	LEU	0	0.016	0.000	12.703	0.030	0.030	0.000	0.000	0.000	0.000
41	A	71	ASN	0	-0.042	0.002	15.936	0.055	0.055	0.000	0.000	0.000	0.000
42	A	72	GLY	0	0.076	0.049	17.760	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	73	PRO	0	0.021	0.012	21.509	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	74	LEU	0	0.020	-0.013	24.408	0.003	0.003	0.000	0.000	0.000	0.000
45	A	75	GLN	0	-0.017	0.010	17.997	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	76	TYR	0	0.027	0.034	20.514	0.005	0.005	0.000	0.000	0.000	0.000
47	A	77	LEU	0	-0.004	0.005	14.667	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	78	LEU	0	-0.008	0.020	18.965	0.020	0.020	0.000	0.000	0.000	0.000
49	A	79	MET	0	-0.032	-0.019	14.848	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	80	PRO	0	0.026	0.027	17.068	0.030	0.030	0.000	0.000	0.000	0.000
51	A	81	THR	0	-0.003	-0.016	18.143	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	82	TYR	0	0.006	-0.009	18.644	0.013	0.013	0.000	0.000	0.000	0.000
53	A	83	ARG	1	0.904	0.931	11.820	0.194	0.194	0.000	0.000	0.000	0.000
54	A	84	ILE	0	0.036	0.053	15.915	0.024	0.024	0.000	0.000	0.000	0.000
55	A	85	ASN	0	0.024	-0.008	12.763	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	86	GLY	0	0.019	0.008	13.372	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	87	THR	0	0.017	0.003	15.877	0.026	0.026	0.000	0.000	0.000	0.000
58	A	88	GLU	-1	-0.730	-0.834	14.264	-0.401	-0.401	0.000	0.000	0.000	0.000
59	A	89	SER	0	-0.084	-0.028	17.958	0.033	0.033	0.000	0.000	0.000	0.000
60	A	90	PRO	0	0.102	0.038	19.485	0.008	0.008	0.000	0.000	0.000	0.000
61	A	91	LEU	0	0.024	0.025	20.541	0.010	0.010	0.000	0.000	0.000	0.000
62	A	92	LEU	0	-0.025	0.015	20.131	0.008	0.008	0.000	0.000	0.000	0.000
63	A	93	THR	0	-0.048	-0.011	24.100	0.008	0.008	0.000	0.000	0.000	0.000
64	A	94	ASP	-1	-0.813	-0.881	27.040	-0.085	-0.085	0.000	0.000	0.000	0.000
65	A	95	PRO	0	-0.003	-0.028	28.757	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	96	SER	0	0.004	0.003	29.794	0.003	0.003	0.000	0.000	0.000	0.000
67	A	97	THR	0	-0.085	-0.026	24.261	0.000	0.000	0.000	0.000	0.000	0.000
68	A	98	PRO	0	0.061	0.047	25.235	0.003	0.003	0.000	0.000	0.000	0.000
69	A	99	ASN	0	0.071	0.057	26.230	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	100	PHE	0	0.021	-0.017	22.531	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	PHE	0	-0.003	-0.015	23.354	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	102	TRP	0	0.004	0.017	26.108	0.001	0.001	0.000	0.000	0.000	0.000
73	A	103	LEU	0	0.015	0.009	25.966	0.005	0.005	0.000	0.000	0.000	0.000
74	A	104	ALA	0	0.005	-0.011	23.843	0.002	0.002	0.000	0.000	0.000	0.000
75	A	105	TRP	0	0.007	-0.007	25.601	0.001	0.001	0.000	0.000	0.000	0.000
76	A	106	GLN	0	0.036	0.018	28.949	0.005	0.005	0.000	0.000	0.000	0.000
77	A	107	ALA	0	-0.006	0.002	25.789	0.006	0.006	0.000	0.000	0.000	0.000
78	A	108	ARG	1	0.894	0.945	27.343	0.083	0.083	0.000	0.000	0.000	0.000
79	A	109	ASP	-1	-0.875	-0.944	28.768	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	110	PHE	0	-0.069	-0.039	26.043	0.006	0.006	0.000	0.000	0.000	0.000
81	A	111	MET	0	0.002	0.018	26.091	0.000	0.000	0.000	0.000	0.000	0.000
82	A	112	SER	0	0.050	0.004	28.112	0.004	0.004	0.000	0.000	0.000	0.000
83	A	113	LYS	1	0.920	0.978	29.720	0.081	0.081	0.000	0.000	0.000	0.000
84	A	114	LYS	1	0.910	0.983	24.241	0.094	0.094	0.000	0.000	0.000	0.000
85	A	115	TYR	0	-0.010	-0.017	29.141	0.003	0.003	0.000	0.000	0.000	0.000
86	A	116	GLY	0	0.016	0.031	31.513	0.004	0.004	0.000	0.000	0.000	0.000
87	A	117	GLN	0	-0.003	0.007	34.394	0.006	0.006	0.000	0.000	0.000	0.000
88	A	118	PRO	0	-0.021	-0.019	34.782	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	119	VAL	0	0.061	0.045	31.064	0.002	0.002	0.000	0.000	0.000	0.000
90	A	120	PRO	0	0.016	0.008	34.191	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.673	-0.814	34.011	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	122	ARG	1	0.793	0.890	33.444	0.060	0.060	0.000	0.000	0.000	0.000
93	A	123	ALA	0	0.023	0.014	31.904	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	124	VAL	0	0.007	0.019	27.802	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	125	SER	0	-0.020	0.000	26.269	0.000	0.000	0.000	0.000	0.000	0.000
96	A	126	LEU	0	-0.004	-0.001	24.151	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	127	ALA	0	0.033	0.011	21.540	0.008	0.008	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.035	-0.001	17.475	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	129	ASN	0	0.033	0.019	15.146	0.074	0.074	0.000	0.000	0.000	0.000
100	A	130	SER	0	0.049	0.038	16.100	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	131	ARG	1	0.981	0.945	11.072	0.361	0.361	0.000	0.000	0.000	0.000
102	A	132	THR	0	-0.106	-0.042	11.668	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	133	GLY	0	0.007	0.021	13.768	0.028	0.028	0.000	0.000	0.000	0.000
104	A	134	ARG	1	0.722	0.870	10.336	0.675	0.675	0.000	0.000	0.000	0.000
105	A	135	THR	0	0.001	-0.011	6.821	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	136	GLN	0	0.007	0.010	5.485	-0.554	-0.554	0.000	0.000	0.000	0.000
107	A	137	ASN	0	-0.030	-0.019	7.230	0.455	0.455	0.000	0.000	0.000	0.000
108	A	138	HIS	0	0.074	0.066	9.555	0.105	0.105	0.000	0.000	0.000	0.000
109	A	139	PHE	0	0.002	-0.005	12.251	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	140	HIS	0	0.034	-0.002	11.788	0.010	0.010	0.000	0.000	0.000	0.000
111	A	141	ILE	0	-0.006	0.022	16.344	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	142	HIS	1	0.810	0.893	15.254	0.356	0.356	0.000	0.000	0.000	0.000
113	A	143	ILE	0	0.003	0.005	19.873	0.016	0.016	0.000	0.000	0.000	0.000
114	A	144	SER	0	0.038	-0.025	22.360	0.006	0.006	0.000	0.000	0.000	0.000
115	A	247	CYS	0	-0.064	-0.023	24.468	0.012	0.012	0.000	0.000	0.000	0.000
116	A	146	ILE	0	-0.012	0.015	26.138	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	147	ARG	1	0.844	0.889	25.883	0.112	0.112	0.000	0.000	0.000	0.000
118	A	148	PRO	0	0.075	0.022	29.147	0.001	0.001	0.000	0.000	0.000	0.000
119	A	149	ASP	-1	-0.710	-0.799	30.705	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	150	VAL	0	0.030	0.014	28.441	0.002	0.002	0.000	0.000	0.000	0.000
121	A	151	ARG	1	0.793	0.906	31.826	0.082	0.082	0.000	0.000	0.000	0.000
122	A	152	GLU	-1	-0.894	-0.929	33.956	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	153	GLN	0	-0.018	-0.014	32.868	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	154	LEU	0	0.005	-0.002	31.317	0.001	0.001	0.000	0.000	0.000	0.000
125	A	155	ASP	-1	-0.775	-0.854	35.827	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	156	ASN	0	0.023	0.007	39.009	0.005	0.005	0.000	0.000	0.000	0.000
127	A	157	ASN	0	0.002	0.011	38.390	0.003	0.003	0.000	0.000	0.000	0.000
128	A	158	LEU	0	0.049	0.042	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	159	ALA	0	-0.011	-0.004	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	160	ASN	0	-0.026	0.001	40.664	0.004	0.004	0.000	0.000	0.000	0.000
131	A	161	ILE	0	-0.007	0.032	36.194	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	162	SER	0	0.061	0.040	39.281	0.002	0.002	0.000	0.000	0.000	0.000
133	A	163	SER	0	-0.023	-0.005	38.483	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	164	ARG	1	0.945	0.980	38.341	0.057	0.057	0.000	0.000	0.000	0.000
135	A	165	TRP	0	-0.011	-0.015	29.617	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	166	LEU	0	-0.025	-0.010	35.414	0.004	0.004	0.000	0.000	0.000	0.000
137	A	167	PRO	0	0.013	0.015	33.626	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	168	LEU	0	0.037	0.028	32.791	0.005	0.005	0.000	0.000	0.000	0.000
139	A	169	PRO	0	0.030	0.020	34.989	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	170	GLY	0	0.033	0.034	35.889	0.000	0.000	0.000	0.000	0.000	0.000
141	A	171	GLY	0	-0.004	0.008	31.921	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	172	LEU	0	-0.009	0.003	28.606	0.003	0.003	0.000	0.000	0.000	0.000
143	A	173	ARG	1	0.859	0.909	23.889	0.119	0.119	0.000	0.000	0.000	0.000
144	A	174	GLY	0	0.021	0.027	27.173	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	175	HIS	1	0.793	0.889	23.207	0.138	0.138	0.000	0.000	0.000	0.000
146	A	176	GLU	-1	-0.825	-0.888	27.955	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	177	TYR	0	-0.041	-0.052	24.328	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	178	LEU	0	-0.012	0.012	29.498	0.009	0.009	0.000	0.000	0.000	0.000
149	A	179	ALA	0	0.018	-0.007	30.693	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	180	ARG	1	0.834	0.915	33.213	0.084	0.084	0.000	0.000	0.000	0.000
151	A	181	ARG	1	0.794	0.867	34.627	0.057	0.057	0.000	0.000	0.000	0.000
152	A	182	VAL	0	-0.026	-0.021	33.489	0.001	0.001	0.000	0.000	0.000	0.000
153	A	183	THR	0	0.018	-0.008	36.910	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	184	GLU	-1	-0.787	-0.925	36.448	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	185	SER	0	0.008	0.008	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	186	GLU	-1	-0.832	-0.908	37.101	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	187	LEU	0	0.012	0.000	31.254	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	188	VAL	0	-0.014	0.001	33.201	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	189	GLN	0	-0.051	-0.006	35.284	0.002	0.002	0.000	0.000	0.000	0.000
160	A	190	ARG	1	0.932	0.967	32.919	0.078	0.078	0.000	0.000	0.000	0.000
161	A	191	SER	0	0.000	-0.001	27.632	0.000	0.000	0.000	0.000	0.000	0.000
162	A	192	PRO	0	0.062	0.005	27.014	0.004	0.004	0.000	0.000	0.000	0.000
163	A	193	PHE	0	-0.003	-0.001	21.824	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	194	MET	0	-0.018	0.005	26.893	0.003	0.003	0.000	0.000	0.000	0.000
165	A	195	MET	0	-0.005	0.008	30.075	0.003	0.003	0.000	0.000	0.000	0.000
166	A	196	LEU	0	-0.004	0.007	25.841	0.003	0.003	0.000	0.000	0.000	0.000
167	A	197	ALA	0	0.020	-0.013	28.160	0.004	0.004	0.000	0.000	0.000	0.000
168	A	198	GLU	-1	-0.885	-0.919	29.856	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	199	GLU	-1	-0.814	-0.905	33.128	-0.077	-0.077	0.000	0.000	0.000	0.000
170	A	200	VAL	0	-0.043	-0.003	29.735	0.005	0.005	0.000	0.000	0.000	0.000
171	A	201	PRO	0	0.075	0.024	31.851	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	202	GLU	-1	-0.904	-0.943	30.026	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	203	ALA	0	0.031	0.032	27.421	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	204	ARG	1	0.928	0.935	26.401	0.074	0.074	0.000	0.000	0.000	0.000
175	A	205	GLU	-1	-0.955	-0.962	26.595	-0.093	-0.093	0.000	0.000	0.000	0.000
176	A	206	HIS	1	0.812	0.905	23.409	0.107	0.107	0.000	0.000	0.000	0.000
177	A	207	MET	0	0.063	0.063	22.663	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	208	GLY	0	-0.010	-0.017	18.799	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	209	SER	0	-0.114	-0.056	18.348	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	210	TYR	0	0.074	0.035	20.612	0.009	0.009	0.000	0.000	0.000	0.000
181	A	211	GLY	0	-0.010	0.014	20.232	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	212	LEU	0	-0.029	-0.016	21.237	0.022	0.022	0.000	0.000	0.000	0.000
183	A	213	ALA	0	0.035	0.004	22.926	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	214	MET	0	-0.051	-0.008	25.437	0.007	0.007	0.000	0.000	0.000	0.000
185	A	215	VAL	0	0.022	0.014	28.448	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	216	ARG	1	0.820	0.930	31.070	0.075	0.075	0.000	0.000	0.000	0.000
187	A	217	GLN	0	0.006	-0.008	34.492	0.000	0.000	0.000	0.000	0.000	0.000
188	A	218	SER	0	0.021	-0.020	37.520	0.001	0.001	0.000	0.000	0.000	0.000
189	A	219	ASP	-1	-0.761	-0.844	40.785	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	220	ASN	0	-0.009	-0.014	39.583	0.001	0.001	0.000	0.000	0.000	0.000
191	A	221	SER	0	-0.035	0.012	38.914	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	222	PHE	0	0.005	-0.017	32.523	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	223	VAL	0	0.009	0.010	32.176	0.004	0.004	0.000	0.000	0.000	0.000
194	A	224	LEU	0	-0.060	-0.023	29.561	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	225	LEU	0	0.009	-0.001	27.782	0.006	0.006	0.000	0.000	0.000	0.000
196	A	226	ALA	0	0.037	0.004	26.068	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	227	THR	0	-0.054	-0.017	22.995	0.009	0.009	0.000	0.000	0.000	0.000
198	A	228	GLN	0	0.054	0.026	23.436	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	229	ARG	1	0.938	0.979	16.569	0.208	0.208	0.000	0.000	0.000	0.000
200	A	230	ASN	0	0.011	0.003	21.838	0.018	0.018	0.000	0.000	0.000	0.000
201	A	231	LEU	0	-0.007	-0.002	22.097	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	232	LEU	0	0.032	0.024	23.744	0.001	0.001	0.000	0.000	0.000	0.000
203	A	233	THR	0	0.025	0.025	26.412	0.000	0.000	0.000	0.000	0.000	0.000
204	A	234	LEU	0	0.001	0.004	21.086	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	235	ASN	0	0.014	0.048	21.699	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	236	ARG	1	0.876	0.896	12.983	0.306	0.306	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.029	0.014	17.635	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	238	SER	0	-0.018	-0.029	17.329	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	239	ALA	0	0.083	0.040	18.910	0.019	0.019	0.000	0.000	0.000	0.000
210	A	240	GLU	-1	-0.784	-0.871	16.622	-0.310	-0.310	0.000	0.000	0.000	0.000
211	A	241	GLU	-1	-0.833	-0.856	20.499	-0.149	-0.149	0.000	0.000	0.000	0.000
212	A	242	ILE	0	-0.001	0.002	22.332	0.018	0.018	0.000	0.000	0.000	0.000
213	A	243	GLN	0	-0.053	-0.037	21.399	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	244	ASP	-1	-0.777	-0.885	23.956	-0.107	-0.107	0.000	0.000	0.000	0.000
215	A	245	HIS	0	-0.076	-0.031	18.968	0.025	0.025	0.000	0.000	0.000	0.000
216	A	246	GLN	0	-0.002	-0.019	22.311	0.010	0.010	0.000	0.000	0.000	0.000
217	A	248	GLU	-1	-0.811	-0.909	28.509	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	249	ILE	0	-0.084	-0.046	31.054	0.005	0.005	0.000	0.000	0.000	0.000
219	A	250	LEU	0	-0.074	-0.020	30.926	0.003	0.003	0.000	0.000	0.000	0.000
220	A	251	NME	0	0.047	0.039	33.541	0.005	0.005	0.000	0.000	0.000	0.000
221	A	252	HOH	0	0.016	0.004	27.216	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	253	HOH	0	-0.007	0.007	13.311	0.030	0.030	0.000	0.000	0.000	0.000
223	A	254	HOH	0	-0.011	-0.021	31.779	0.001	0.001	0.000	0.000	0.000	0.000
224	A	255	HOH	0	-0.014	-0.009	14.806	0.013	0.013	0.000	0.000	0.000	0.000
225	A	256	HOH	0	0.003	-0.003	25.975	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	257	HOH	0	0.029	0.022	27.491	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	258	HOH	0	0.017	0.012	38.084	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	259	HOH	0	-0.010	-0.021	40.502	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	260	HOH	0	-0.044	-0.046	25.862	0.004	0.004	0.000	0.000	0.000	0.000
230	A	261	HOH	0	-0.040	-0.030	36.994	0.000	0.000	0.000	0.000	0.000	0.000
231	A	262	HOH	0	-0.017	0.006	15.915	0.016	0.016	0.000	0.000	0.000	0.000
232	A	263	HOH	0	-0.003	-0.013	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	264	HOH	0	-0.005	-0.012	23.685	0.000	0.000	0.000	0.000	0.000	0.000
234	A	265	HOH	0	-0.031	-0.029	19.071	0.004	0.004	0.000	0.000	0.000	0.000
235	A	266	HOH	0	-0.035	-0.023	29.065	0.002	0.002	0.000	0.000	0.000	0.000
236	A	268	HOH	0	-0.012	-0.009	28.614	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	269	HOH	0	-0.037	-0.036	21.853	0.008	0.008	0.000	0.000	0.000	0.000
238	A	270	HOH	0	-0.012	-0.020	25.360	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	271	HOH	0	-0.043	-0.047	44.086	0.000	0.000	0.000	0.000	0.000	0.000
240	A	272	HOH	0	0.030	0.020	43.333	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	273	HOH	0	-0.024	-0.040	38.400	0.000	0.000	0.000	0.000	0.000	0.000
242	A	274	HOH	0	0.005	0.001	37.451	0.002	0.002	0.000	0.000	0.000	0.000
243	A	275	HOH	0	-0.051	-0.050	11.680	0.036	0.036	0.000	0.000	0.000	0.000
244	A	276	HOH	0	0.022	0.031	21.664	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	277	HOH	0	0.013	0.005	15.427	0.004	0.004	0.000	0.000	0.000	0.000
246	A	278	HOH	0	-0.006	-0.007	24.336	0.003	0.003	0.000	0.000	0.000	0.000
247	A	279	HOH	0	0.012	0.001	20.984	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	280	HOH	0	-0.013	-0.015	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	281	HOH	0	-0.008	-0.014	26.550	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	282	HOH	0	-0.051	-0.038	35.231	0.001	0.001	0.000	0.000	0.000	0.000
251	A	283	HOH	0	-0.007	-0.026	13.211	0.009	0.009	0.000	0.000	0.000	0.000
252	A	284	HOH	0	-0.066	-0.052	34.140	0.001	0.001	0.000	0.000	0.000	0.000
253	A	285	HOH	0	0.026	0.017	31.550	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	288	HOH	0	0.020	0.009	24.282	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	289	HOH	0	-0.032	-0.022	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	291	HOH	0	-0.031	-0.023	13.636	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	292	HOH	0	-0.009	-0.017	20.477	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	293	HOH	0	-0.013	-0.011	36.329	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	294	HOH	0	-0.012	-0.017	38.155	0.001	0.001	0.000	0.000	0.000	0.000
260	A	295	HOH	0	-0.011	-0.014	8.007	0.072	0.072	0.000	0.000	0.000	0.000
261	A	297	HOH	0	-0.029	-0.016	27.760	0.004	0.004	0.000	0.000	0.000	0.000
262	A	298	HOH	0	-0.037	-0.043	36.545	0.001	0.001	0.000	0.000	0.000	0.000
263	A	299	HOH	0	0.051	0.032	38.417	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	300	HOH	0	0.019	0.018	39.174	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	301	HOH	0	-0.045	-0.034	30.691	0.000	0.000	0.000	0.000	0.000	0.000
266	A	302	HOH	0	-0.049	-0.037	36.068	0.000	0.000	0.000	0.000	0.000	0.000
267	A	303	HOH	0	0.011	0.004	39.315	0.000	0.000	0.000	0.000	0.000	0.000
268	A	304	HOH	0	-0.020	-0.031	36.375	0.000	0.000	0.000	0.000	0.000	0.000
269	A	305	HOH	0	-0.020	-0.010	15.965	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	306	HOH	0	-0.027	-0.022	37.978	0.001	0.001	0.000	0.000	0.000	0.000
271	A	307	HOH	0	0.037	0.025	16.450	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	308	HOH	0	-0.019	-0.019	31.149	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	309	HOH	0	0.008	0.002	38.027	0.001	0.001	0.000	0.000	0.000	0.000
274	A	310	HOH	0	-0.013	-0.015	28.600	0.000	0.000	0.000	0.000	0.000	0.000
275	A	311	HOH	0	0.008	0.016	24.102	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	312	HOH	0	-0.016	-0.009	44.648	0.000	0.000	0.000	0.000	0.000	0.000
277	A	314	HOH	0	0.008	0.006	19.962	0.004	0.004	0.000	0.000	0.000	0.000
278	A	315	HOH	0	-0.043	-0.037	29.421	0.000	0.000	0.000	0.000	0.000	0.000
279	A	316	HOH	0	-0.044	-0.038	33.749	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	317	HOH	0	-0.047	-0.037	14.048	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	318	HOH	0	0.019	0.017	24.981	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	319	HOH	0	-0.032	-0.020	40.300	0.001	0.001	0.000	0.000	0.000	0.000
283	A	321	HOH	0	-0.041	-0.030	36.723	0.001	0.001	0.000	0.000	0.000	0.000
284	A	323	HOH	0	0.013	0.002	27.017	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	324	HOH	0	0.006	0.005	31.588	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	325	HOH	0	-0.074	-0.051	36.209	0.001	0.001	0.000	0.000	0.000	0.000
287	A	326	HOH	0	-0.048	-0.032	29.183	0.000	0.000	0.000	0.000	0.000	0.000
288	A	327	HOH	0	-0.044	-0.046	13.833	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	328	HOH	0	-0.017	-0.026	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	329	HOH	0	0.011	-0.011	19.185	0.002	0.002	0.000	0.000	0.000	0.000
291	A	330	HOH	0	0.007	0.007	36.294	0.000	0.000	0.000	0.000	0.000	0.000
292	A	331	HOH	0	-0.065	-0.036	34.867	0.001	0.001	0.000	0.000	0.000	0.000
293	A	332	HOH	0	0.034	0.026	20.249	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	334	HOH	0	-0.020	-0.013	44.584	0.001	0.001	0.000	0.000	0.000	0.000
295	A	335	HOH	0	-0.045	-0.041	37.562	0.000	0.000	0.000	0.000	0.000	0.000
296	A	336	HOH	0	0.046	0.026	10.419	-0.057	-0.057	0.000	0.000	0.000	0.000
297	A	337	HOH	0	-0.050	-0.032	19.203	0.007	0.007	0.000	0.000	0.000	0.000
298	A	340	HOH	0	-0.009	-0.012	31.967	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	341	HOH	0	0.026	0.028	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	342	HOH	0	-0.030	-0.037	17.162	0.009	0.009	0.000	0.000	0.000	0.000
301	A	343	HOH	0	-0.008	-0.011	36.838	0.001	0.001	0.000	0.000	0.000	0.000
302	A	344	HOH	0	-0.041	-0.025	15.366	0.004	0.004	0.000	0.000	0.000	0.000
303	A	345	HOH	0	-0.033	-0.035	21.106	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	347	HOH	0	-0.029	-0.018	20.685	0.003	0.003	0.000	0.000	0.000	0.000
305	A	348	HOH	0	-0.028	-0.020	42.969	0.000	0.000	0.000	0.000	0.000	0.000
306	A	349	HOH	0	-0.028	-0.023	28.377	0.000	0.000	0.000	0.000	0.000	0.000
307	A	350	HOH	0	-0.030	-0.017	19.516	0.003	0.003	0.000	0.000	0.000	0.000
308	A	352	HOH	0	-0.039	-0.019	32.441	0.001	0.001	0.000	0.000	0.000	0.000
309	A	353	HOH	0	-0.018	-0.022	29.786	0.002	0.002	0.000	0.000	0.000	0.000
310	A	354	HOH	0	0.032	0.021	28.804	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	355	HOH	0	-0.006	-0.008	35.418	0.000	0.000	0.000	0.000	0.000	0.000
312	A	356	HOH	0	0.012	0.003	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	358	HOH	0	-0.030	-0.020	28.526	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	359	HOH	0	0.004	0.007	5.262	0.317	0.317	0.000	0.000	0.000	0.000
315	A	362	HOH	0	0.022	0.039	41.711	0.000	0.000	0.000	0.000	0.000	0.000
316	A	363	HOH	0	0.016	-0.016	17.224	0.003	0.003	0.000	0.000	0.000	0.000
317	A	365	HOH	0	0.014	0.022	2.234	1.689	-2.661	6.420	-0.921	-1.149	-0.012
318	A	366	HOH	0	0.044	0.028	13.540	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	367	HOH	0	-0.024	-0.038	30.773	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	368	HOH	0	-0.037	-0.022	37.582	0.001	0.001	0.000	0.000	0.000	0.000
321	A	374	HOH	0	-0.047	-0.044	26.687	0.003	0.003	0.000	0.000	0.000	0.000
322	A	380	HOH	0	-0.051	-0.034	38.294	0.001	0.001	0.000	0.000	0.000	0.000
323	A	381	HOH	0	-0.054	-0.047	31.396	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	382	HOH	0	-0.004	-0.021	25.202	0.003	0.003	0.000	0.000	0.000	0.000
325	A	386	HOH	0	-0.043	-0.024	21.048	0.000	0.000	0.000	0.000	0.000	0.000
326	A	388	HOH	0	0.057	0.042	13.565	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	390	HOH	0	-0.003	-0.005	42.092	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	391	HOH	0	-0.009	-0.024	27.662	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	394	HOH	0	-0.032	-0.021	32.364	0.000	0.000	0.000	0.000	0.000	0.000
330	A	396	HOH	0	-0.029	-0.014	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	400	HOH	0	-0.012	-0.017	9.788	0.011	0.011	0.000	0.000	0.000	0.000
332	A	401	HOH	0	-0.021	-0.012	12.043	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	402	HOH	0	0.027	0.028	34.170	0.000	0.000	0.000	0.000	0.000	0.000
334	A	403	HOH	0	-0.041	-0.028	34.268	0.000	0.000	0.000	0.000	0.000	0.000
335	A	404	HOH	0	0.008	0.004	25.068	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	405	HOH	0	0.011	0.014	36.642	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	412	HOH	0	0.021	0.009	32.712	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	413	HOH	0	0.043	0.036	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	316	HOH	0	-0.035	-0.018	30.812	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ACE)