FMO DATABASE

FMODB ID: XYNN2

Calculation Name: 1G2Q-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G2Q

Chain ID: A

ChEMBL ID:

UniProt ID: P49435

Base Structure: X-ray

Registration Date: 2018-09-06

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	283
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2159770.521969
FMO2-HF: Nuclear repulsion	2084428.322944
FMO2-HF: Total energy	-75342.199025
FMO2-MP2: Total energy	-75563.085676

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
0.044	4.86	2.74	-2.445	-5.11	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.004

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	3	ILE	0	0.104	0.041	2.547	-2.106	0.437	0.609	-0.859	-2.292	-0.001
4	A	4	ALA	0	-0.009	0.004	2.081	-0.055	1.231	2.124	-1.327	-2.083	-0.002
5	A	5	SER	0	-0.036	-0.019	3.221	1.318	2.054	0.009	-0.237	-0.508	0.000
6	A	6	TYR	0	0.016	0.012	5.025	0.336	0.469	-0.001	-0.007	-0.125	0.000
7	A	7	ALA	0	0.056	0.030	7.381	0.214	0.214	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.064	-0.033	6.845	0.331	0.331	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.843	-0.925	9.058	0.135	0.135	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.002	0.004	11.131	0.055	0.055	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.971	0.986	12.078	0.125	0.125	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.032	-0.014	12.908	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.012	0.011	15.463	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.042	0.002	16.845	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.069	-0.021	19.354	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.002	0.004	21.936	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.092	-0.068	24.526	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.024	0.005	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.009	0.011	30.131	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.025	0.045	29.297	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.030	-0.020	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.048	0.011	32.564	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.888	-0.952	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.005	-0.003	33.010	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.073	-0.012	28.134	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.017	0.000	24.533	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.011	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.760	-0.882	20.631	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.795	-0.900	22.834	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.037	-0.005	19.359	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.010	-0.010	21.056	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.013	-0.007	20.997	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.027	0.026	16.642	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.015	-0.007	19.574	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.845	0.923	22.310	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.031	0.029	19.369	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.092	0.049	19.880	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.022	0.020	17.809	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.006	0.002	14.665	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.004	-0.002	15.633	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.000	0.006	14.708	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.930	0.973	10.796	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.001	0.008	11.430	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.035	-0.020	12.959	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.777	-0.891	10.124	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.024	-0.011	8.233	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.005	-0.013	9.072	0.067	0.067	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.925	0.971	11.635	0.079	0.079	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.031	0.022	4.083	-0.191	-0.073	-0.001	-0.015	-0.102	0.000
50	A	50	HIS	1	0.821	0.909	8.372	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.001	-0.012	9.298	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.907	-0.935	10.294	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.963	-0.968	5.990	0.346	0.346	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.048	-0.023	10.024	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.050	-0.034	12.407	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.033	-0.008	12.668	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.940	-0.973	15.343	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.064	-0.026	18.652	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.949	0.992	19.655	0.041	0.041	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.062	0.037	17.110	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.782	-0.862	21.589	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.011	-0.003	24.255	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.026	0.038	19.001	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.001	-0.013	22.822	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.025	0.013	24.123	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.017	-0.010	25.115	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.817	-0.855	26.982	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.011	-0.018	29.150	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.934	0.956	24.462	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.079	0.049	23.043	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.078	-0.049	23.677	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.008	0.003	23.661	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.015	0.006	17.732	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.043	0.036	20.221	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.032	-0.015	21.706	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.012	0.008	19.722	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.008	0.010	15.307	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.009	0.002	18.728	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.036	0.017	21.388	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.039	-0.010	17.472	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.022	15.206	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.033	0.008	18.806	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.040	-0.005	21.186	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.038	0.030	23.670	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.016	-0.001	24.094	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.012	26.402	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.056	-0.007	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.083	0.053	29.296	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.815	0.878	30.904	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.989	0.996	33.484	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.015	-0.012	35.941	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.023	-0.012	39.174	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.804	0.922	36.533	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.003	0.013	34.636	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.020	0.039	38.526	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.045	0.001	40.263	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.867	-0.919	42.236	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.025	-0.011	38.629	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.049	0.040	36.159	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.836	0.886	37.723	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.060	0.049	34.726	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.002	-0.011	36.726	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.004	0.044	32.990	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.942	-0.979	35.615	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.884	0.949	35.737	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.831	-0.931	37.688	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.014	-0.013	39.994	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.008	0.005	41.437	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.026	-0.018	39.071	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.865	-0.886	35.461	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.011	0.004	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.025	32.487	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.699	-0.840	35.229	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.043	0.020	30.486	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.008	-0.016	34.542	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.885	0.940	35.540	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.008	-0.012	37.031	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.035	-0.007	32.592	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.003	0.005	28.633	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.003	0.022	31.558	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.072	0.054	32.177	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.039	-0.023	31.031	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.051	28.122	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.023	-0.015	23.143	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.027	23.668	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.024	0.037	17.868	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.008	0.005	21.121	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.004	-0.002	18.640	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.726	-0.884	20.403	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.793	-0.911	20.094	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.006	0.001	20.002	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.044	0.021	19.718	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.043	-0.007	22.543	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.019	-0.008	25.305	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.037	0.017	26.320	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.027	0.007	27.075	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.037	0.022	27.861	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.005	0.008	24.933	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.015	0.013	26.882	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.017	0.018	28.999	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.019	-0.017	27.610	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.034	0.021	27.913	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.795	-0.906	28.591	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.089	-0.043	31.717	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.019	-0.012	27.230	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.945	-0.969	30.446	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.042	0.037	32.237	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.079	-0.018	31.624	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.905	-0.947	33.658	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.044	-0.006	28.819	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.009	-0.009	25.972	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.044	-0.023	23.239	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.016	-0.001	19.559	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.798	-0.901	14.764	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.008	0.017	18.887	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.083	-0.053	15.041	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.017	-0.008	16.498	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.002	0.014	15.601	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.051	-0.032	15.366	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.864	-0.913	17.640	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.039	-0.014	19.803	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.796	-0.890	22.958	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.026	-0.043	25.940	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.037	-0.015	29.160	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.836	0.931	30.734	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.006	0.022	29.504	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.960	0.979	20.089	0.024	0.024	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.040	-0.018	27.889	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.934	0.955	27.038	0.030	0.030	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.017	0.019	22.592	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.007	0.000	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.041	0.020	21.918	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.009	0.029	17.073	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.006	-0.017	17.280	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.003	0.012	9.267	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.009	-0.008	13.651	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.005	9.319	0.017	0.017	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.078	-0.033	10.618	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	0	NME	0	0.007	0.008	12.885	0.007	0.007	0.000	0.000	0.000	0.000
180	A	305	HOH	0	-0.005	0.004	32.840	0.000	0.000	0.000	0.000	0.000	0.000
181	A	306	HOH	0	-0.049	-0.043	24.814	0.001	0.001	0.000	0.000	0.000	0.000
182	A	307	HOH	0	-0.015	-0.016	25.044	0.001	0.001	0.000	0.000	0.000	0.000
183	A	308	HOH	0	-0.006	-0.008	30.552	0.000	0.000	0.000	0.000	0.000	0.000
184	A	310	HOH	0	-0.003	-0.001	22.948	0.001	0.001	0.000	0.000	0.000	0.000
185	A	314	HOH	0	0.008	-0.015	37.589	0.000	0.000	0.000	0.000	0.000	0.000
186	A	315	HOH	0	-0.025	-0.026	24.260	0.000	0.000	0.000	0.000	0.000	0.000
187	A	316	HOH	0	-0.019	-0.019	23.904	0.000	0.000	0.000	0.000	0.000	0.000
188	A	317	HOH	0	-0.041	-0.026	25.810	0.000	0.000	0.000	0.000	0.000	0.000
189	A	320	HOH	0	0.020	0.004	39.808	0.000	0.000	0.000	0.000	0.000	0.000
190	A	321	HOH	0	-0.005	-0.017	32.700	0.000	0.000	0.000	0.000	0.000	0.000
191	A	324	HOH	0	0.000	-0.005	22.972	0.000	0.000	0.000	0.000	0.000	0.000
192	A	326	HOH	0	0.009	0.014	25.308	0.001	0.001	0.000	0.000	0.000	0.000
193	A	328	HOH	0	0.003	-0.011	25.984	0.000	0.000	0.000	0.000	0.000	0.000
194	A	332	HOH	0	-0.010	0.006	32.491	0.000	0.000	0.000	0.000	0.000	0.000
195	A	334	HOH	0	-0.036	-0.026	27.067	0.000	0.000	0.000	0.000	0.000	0.000
196	A	342	HOH	0	-0.049	-0.041	40.754	0.000	0.000	0.000	0.000	0.000	0.000
197	A	345	HOH	0	-0.002	-0.007	43.198	0.000	0.000	0.000	0.000	0.000	0.000
198	A	347	HOH	0	0.012	0.009	30.471	0.000	0.000	0.000	0.000	0.000	0.000
199	A	348	HOH	0	-0.048	-0.050	36.893	0.000	0.000	0.000	0.000	0.000	0.000
200	A	350	HOH	0	-0.035	-0.034	28.114	0.000	0.000	0.000	0.000	0.000	0.000
201	A	351	HOH	0	0.016	0.009	26.530	0.000	0.000	0.000	0.000	0.000	0.000
202	A	353	HOH	0	-0.037	-0.023	41.931	0.000	0.000	0.000	0.000	0.000	0.000
203	A	355	HOH	0	-0.013	-0.013	26.266	0.000	0.000	0.000	0.000	0.000	0.000
204	A	356	HOH	0	-0.033	-0.026	42.096	0.000	0.000	0.000	0.000	0.000	0.000
205	A	359	HOH	0	-0.008	-0.008	21.010	0.002	0.002	0.000	0.000	0.000	0.000
206	A	362	HOH	0	-0.021	-0.019	15.355	0.002	0.002	0.000	0.000	0.000	0.000
207	A	367	HOH	0	-0.008	-0.003	36.601	0.000	0.000	0.000	0.000	0.000	0.000
208	A	370	HOH	0	0.034	0.025	27.096	0.000	0.000	0.000	0.000	0.000	0.000
209	A	372	HOH	0	0.008	-0.005	26.440	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	375	HOH	0	-0.012	-0.007	20.833	0.002	0.002	0.000	0.000	0.000	0.000
211	A	376	HOH	0	-0.006	-0.006	34.898	0.001	0.001	0.000	0.000	0.000	0.000
212	A	377	HOH	0	0.028	0.021	45.167	0.000	0.000	0.000	0.000	0.000	0.000
213	A	379	HOH	0	0.037	0.023	22.530	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	380	HOH	0	0.010	0.010	29.770	0.000	0.000	0.000	0.000	0.000	0.000
215	A	383	HOH	0	-0.053	-0.028	38.745	0.000	0.000	0.000	0.000	0.000	0.000
216	A	385	HOH	0	0.049	0.034	35.791	0.000	0.000	0.000	0.000	0.000	0.000
217	A	386	HOH	0	-0.026	-0.026	31.807	0.000	0.000	0.000	0.000	0.000	0.000
218	A	388	HOH	0	0.032	0.018	29.547	0.000	0.000	0.000	0.000	0.000	0.000
219	A	392	HOH	0	-0.032	-0.034	13.190	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	393	HOH	0	-0.025	-0.006	39.464	0.000	0.000	0.000	0.000	0.000	0.000
221	A	395	HOH	0	0.007	0.007	27.985	0.000	0.000	0.000	0.000	0.000	0.000
222	A	401	HOH	0	0.006	0.009	36.983	0.000	0.000	0.000	0.000	0.000	0.000
223	A	403	HOH	0	0.021	0.017	40.684	0.000	0.000	0.000	0.000	0.000	0.000
224	A	405	HOH	0	-0.038	-0.033	32.027	0.000	0.000	0.000	0.000	0.000	0.000
225	A	407	HOH	0	0.022	0.008	28.514	0.000	0.000	0.000	0.000	0.000	0.000
226	A	408	HOH	0	-0.070	-0.055	26.674	0.001	0.001	0.000	0.000	0.000	0.000
227	A	409	HOH	0	0.003	0.002	26.797	0.000	0.000	0.000	0.000	0.000	0.000
228	A	410	HOH	0	-0.036	-0.017	27.462	0.000	0.000	0.000	0.000	0.000	0.000
229	A	411	HOH	0	-0.011	-0.023	32.745	0.000	0.000	0.000	0.000	0.000	0.000
230	A	413	HOH	0	-0.005	-0.002	14.961	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	415	HOH	0	-0.013	-0.012	29.497	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	417	HOH	0	-0.022	-0.020	38.322	0.000	0.000	0.000	0.000	0.000	0.000
233	A	420	HOH	0	-0.022	-0.017	18.817	0.003	0.003	0.000	0.000	0.000	0.000
234	A	426	HOH	0	-0.036	-0.030	40.923	0.000	0.000	0.000	0.000	0.000	0.000
235	A	427	HOH	0	0.021	0.016	17.544	0.001	0.001	0.000	0.000	0.000	0.000
236	A	429	HOH	0	-0.030	-0.030	19.368	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	431	HOH	0	0.026	0.022	23.758	0.000	0.000	0.000	0.000	0.000	0.000
238	A	435	HOH	0	-0.002	0.003	23.501	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	436	HOH	0	-0.037	-0.024	19.306	0.005	0.005	0.000	0.000	0.000	0.000
240	A	440	HOH	0	-0.012	-0.015	23.703	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	441	HOH	0	-0.029	-0.025	36.628	0.000	0.000	0.000	0.000	0.000	0.000
242	A	445	HOH	0	-0.014	-0.010	20.317	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	448	HOH	0	-0.044	-0.027	23.754	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	450	HOH	0	-0.006	-0.018	38.599	0.000	0.000	0.000	0.000	0.000	0.000
245	A	455	HOH	0	0.005	-0.017	30.529	0.000	0.000	0.000	0.000	0.000	0.000
246	A	457	HOH	0	-0.015	-0.007	19.864	0.001	0.001	0.000	0.000	0.000	0.000
247	A	458	HOH	0	0.004	-0.003	23.019	0.000	0.000	0.000	0.000	0.000	0.000
248	A	461	HOH	0	-0.012	-0.005	39.697	0.000	0.000	0.000	0.000	0.000	0.000
249	A	468	HOH	0	-0.048	-0.036	22.742	0.001	0.001	0.000	0.000	0.000	0.000
250	A	469	HOH	0	0.003	0.002	24.847	0.000	0.000	0.000	0.000	0.000	0.000
251	A	476	HOH	0	-0.022	-0.021	24.676	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	477	HOH	0	-0.046	-0.029	9.734	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	480	HOH	0	-0.059	-0.046	29.536	0.000	0.000	0.000	0.000	0.000	0.000
254	A	483	HOH	0	-0.008	-0.014	9.142	0.001	0.001	0.000	0.000	0.000	0.000
255	A	488	HOH	0	-0.030	-0.019	23.816	0.000	0.000	0.000	0.000	0.000	0.000
256	A	493	HOH	0	-0.010	0.003	44.905	0.000	0.000	0.000	0.000	0.000	0.000
257	A	497	HOH	0	0.024	0.015	13.175	0.003	0.003	0.000	0.000	0.000	0.000
258	A	499	HOH	0	0.007	-0.003	28.447	0.001	0.001	0.000	0.000	0.000	0.000
259	A	504	HOH	0	-0.047	-0.028	39.613	0.000	0.000	0.000	0.000	0.000	0.000
260	A	511	HOH	0	-0.051	-0.039	17.840	0.003	0.003	0.000	0.000	0.000	0.000
261	A	517	HOH	0	-0.066	-0.052	17.695	0.000	0.000	0.000	0.000	0.000	0.000
262	A	518	HOH	0	0.006	0.005	29.071	0.001	0.001	0.000	0.000	0.000	0.000
263	A	529	HOH	0	-0.048	-0.035	12.852	0.001	0.001	0.000	0.000	0.000	0.000
264	A	530	HOH	0	-0.023	-0.013	39.849	0.000	0.000	0.000	0.000	0.000	0.000
265	A	535	HOH	0	-0.038	-0.029	21.287	0.000	0.000	0.000	0.000	0.000	0.000
266	A	537	HOH	0	0.031	0.023	29.137	0.000	0.000	0.000	0.000	0.000	0.000
267	A	541	HOH	0	-0.037	-0.028	24.811	0.002	0.002	0.000	0.000	0.000	0.000
268	A	546	HOH	0	-0.054	-0.032	27.179	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	551	HOH	0	-0.026	-0.017	36.211	0.000	0.000	0.000	0.000	0.000	0.000
270	A	552	HOH	0	0.008	0.011	25.319	0.000	0.000	0.000	0.000	0.000	0.000
271	A	553	HOH	0	-0.068	-0.049	14.411	0.006	0.006	0.000	0.000	0.000	0.000
272	A	555	HOH	0	-0.047	-0.023	41.916	0.000	0.000	0.000	0.000	0.000	0.000
273	A	556	HOH	0	-0.006	-0.007	25.995	0.000	0.000	0.000	0.000	0.000	0.000
274	A	557	HOH	0	-0.027	-0.015	35.715	0.000	0.000	0.000	0.000	0.000	0.000
275	A	565	HOH	0	-0.034	-0.026	33.749	0.000	0.000	0.000	0.000	0.000	0.000
276	A	566	HOH	0	0.039	0.028	16.875	0.000	0.000	0.000	0.000	0.000	0.000
277	A	567	HOH	0	-0.051	-0.031	35.169	0.000	0.000	0.000	0.000	0.000	0.000
278	A	572	HOH	0	-0.051	-0.028	13.669	0.012	0.012	0.000	0.000	0.000	0.000
279	A	578	HOH	0	-0.020	-0.018	28.813	0.000	0.000	0.000	0.000	0.000	0.000
280	A	602	HOH	0	-0.060	-0.048	17.040	0.002	0.002	0.000	0.000	0.000	0.000
281	A	603	HOH	0	-0.005	-0.003	42.524	0.000	0.000	0.000	0.000	0.000	0.000
282	A	604	HOH	0	-0.023	-0.014	36.329	0.000	0.000	0.000	0.000	0.000	0.000
283	A	605	HOH	0	-0.008	-0.007	29.560	0.000	0.000	0.000	0.000	0.000	0.000

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