FMO DATABASE

FMODB ID: PG571

Calculation Name: 1K7J-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K7J

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFR4

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	363
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3110549.207004
FMO2-HF: Nuclear repulsion	3015725.375214
FMO2-HF: Total energy	-94823.83179
FMO2-MP2: Total energy	-95092.147543

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.
-25.865	-26.965	22.351	-10.123	-11.128	-0.022

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 : -0.007 / q_NPA : 0.014

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	GLN	0	-0.037	-0.026	3.670	-0.929	0.920	-0.003	-0.911	-0.936	0.003
4	A	4	PHE	0	0.055	0.027	6.048	0.485	0.485	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.028	-0.011	8.338	0.298	0.298	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.060	0.037	11.991	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.049	-0.017	14.927	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.034	0.010	17.858	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.042	0.012	21.129	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.824	-0.903	22.743	-0.376	-0.376	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.008	-0.010	25.243	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.027	0.017	21.847	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.015	0.007	19.562	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.057	0.023	20.588	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.951	0.986	16.355	0.852	0.852	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.017	0.007	14.698	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.047	0.044	16.514	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.043	0.012	18.275	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.054	-0.036	13.495	0.182	0.182	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.060	0.029	13.635	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.031	0.016	14.603	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.859	-0.912	15.185	-0.715	-0.715	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.042	-0.012	9.712	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.029	0.022	12.654	0.047	0.047	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.905	0.946	14.945	0.673	0.673	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.859	0.944	13.022	0.949	0.949	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.027	0.004	13.801	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.005	0.008	10.715	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.022	-0.010	10.152	0.208	0.208	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.016	-0.013	9.918	-0.424	-0.424	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.026	0.018	10.734	0.258	0.258	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.007	-0.034	12.927	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.017	0.017	15.931	0.085	0.085	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.026	-0.007	18.703	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.730	-0.845	22.177	-0.300	-0.300	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.029	-0.008	24.375	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.099	0.050	21.082	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.053	-0.016	15.551	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.001	0.012	17.152	0.085	0.085	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.005	0.008	12.749	-0.138	-0.138	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	0.001	14.789	0.098	0.098	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.042	-0.022	14.779	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.917	0.970	16.600	0.583	0.583	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.010	-0.008	19.190	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.744	-0.851	21.671	-0.337	-0.337	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.851	-0.904	16.390	-0.402	-0.402	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.929	0.977	18.843	0.078	0.078	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.015	0.012	15.116	0.072	0.072	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.082	0.041	14.218	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.004	0.007	15.216	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.866	-0.916	17.153	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.812	0.880	7.901	1.000	1.000	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.075	0.036	14.089	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.041	-0.013	15.546	0.037	0.037	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.875	0.934	14.510	-0.149	-0.149	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.080	-0.024	10.672	0.068	0.068	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.889	0.934	14.609	0.170	0.170	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.039	-0.019	17.902	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.028	-0.012	19.808	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.010	0.011	22.516	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.812	-0.893	25.770	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.128	-0.068	28.877	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.041	-0.019	25.793	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.037	-0.016	26.976	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.048	0.018	20.691	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.013	-0.017	23.384	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.035	-0.015	23.618	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.004	0.007	21.858	0.038	0.038	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.038	-0.029	24.801	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.960	0.980	27.816	0.340	0.340	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.738	-0.852	29.075	-0.248	-0.248	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.038	0.014	32.528	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.003	0.028	35.300	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.687	-0.813	28.441	-0.319	-0.319	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.016	0.001	32.002	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.067	-0.054	32.935	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.013	0.035	33.397	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.003	-0.024	28.563	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.032	-0.024	32.738	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.027	-0.016	34.879	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.035	0.024	37.659	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ASH	0	-0.080	-0.084	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.020	-0.023	43.367	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.000	0.011	43.710	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.086	0.041	39.532	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.037	0.015	40.533	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.893	0.912	41.717	0.089	0.089	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.039	0.028	40.757	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.028	0.039	36.295	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.868	0.983	38.108	0.108	0.108	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.078	-0.038	40.368	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.018	-0.006	37.085	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.003	0.043	33.981	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.031	0.020	30.984	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.005	-0.010	29.123	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.013	-0.017	29.012	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.037	-0.027	30.290	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	0.006	27.091	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.011	0.000	30.113	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.008	0.009	30.471	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.019	0.007	33.238	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.962	0.970	33.874	0.086	0.086	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.048	0.032	32.648	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.027	0.030	33.599	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.892	0.930	33.424	0.103	0.103	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.859	-0.909	31.234	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.008	0.022	27.960	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.014	25.553	0.026	0.026	0.000	0.000	0.000	0.000
109	A	109	ARG	1	1.013	0.992	28.476	0.077	0.077	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.810	0.885	22.171	0.239	0.239	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.015	0.021	22.817	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.032	0.017	26.450	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.121	0.082	29.900	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.900	-0.970	30.724	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.928	0.962	32.574	0.037	0.037	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.831	0.876	35.020	0.075	0.075	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.796	0.909	33.669	0.065	0.065	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.006	-0.008	32.222	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.016	0.002	26.244	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.023	28.241	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.058	-0.009	27.990	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.840	0.894	22.710	0.327	0.327	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.013	0.029	27.449	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.002	0.018	24.728	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.025	-0.022	26.996	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ASN	0	-0.023	-0.002	21.939	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.068	0.024	25.100	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.009	0.019	18.756	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.010	0.005	21.607	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.006	-0.008	22.554	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.031	0.031	22.796	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.034	-0.020	17.856	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.030	-0.008	21.479	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.886	-0.922	24.093	-0.362	-0.362	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.010	0.008	22.085	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.064	-0.027	19.891	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.004	0.011	22.704	0.021	0.021	0.000	0.000	0.000	0.000
138	A	138	GLH	0	-0.022	-0.011	23.834	0.049	0.049	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.017	0.016	24.629	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.010	0.015	18.469	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.025	-0.005	19.736	0.041	0.041	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.034	-0.033	19.142	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.028	0.014	18.773	0.045	0.045	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.007	-0.025	19.202	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.057	-0.013	13.126	0.012	0.012	0.000	0.000	0.000	0.000
146	A	146	MET	0	0.006	0.002	17.421	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.006	-0.012	15.681	0.023	0.023	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.018	0.015	17.495	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	0.001	20.668	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.029	0.007	21.855	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.880	-0.929	23.845	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.005	0.009	23.050	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.028	0.027	20.272	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.824	-0.898	13.881	-0.225	-0.225	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.010	0.003	17.763	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.789	-0.882	15.473	-0.354	-0.354	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.057	0.013	13.349	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.888	-0.954	10.971	-1.007	-1.007	0.000	0.000	0.000	0.000
159	A	159	GLH	0	-0.040	-0.032	10.786	0.116	0.116	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.039	-0.017	9.885	0.084	0.084	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.885	0.953	5.193	1.987	1.987	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.894	-0.942	6.357	0.152	0.152	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.857	0.948	8.089	0.403	0.403	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.032	-0.032	7.416	0.345	0.345	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.859	-0.920	2.424	-5.456	-3.123	1.077	-1.222	-2.188	-0.010
166	A	166	LYS	1	0.906	0.952	2.408	-11.550	-9.093	4.604	-2.564	-4.497	-0.017
167	A	167	GLN	0	-0.034	-0.024	3.390	0.683	0.742	0.002	0.259	-0.320	0.000
168	A	168	VAL	0	0.019	0.030	5.839	0.224	0.224	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.727	-0.848	5.041	-3.655	-3.624	-0.001	-0.011	-0.019	0.000
170	A	170	LEU	0	-0.030	0.001	6.624	-0.941	-0.941	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.021	0.034	6.841	0.527	0.527	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.033	-0.024	10.023	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.033	0.017	13.107	0.130	0.130	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.043	0.000	14.628	0.021	0.021	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.027	0.016	17.760	0.085	0.085	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.047	-0.020	16.638	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.039	0.002	19.522	0.025	0.025	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.062	0.038	22.065	0.030	0.030	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.004	-0.008	22.528	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.888	0.981	23.630	0.144	0.144	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.061	0.030	24.616	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.021	-0.006	25.860	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.027	-0.028	28.192	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.047	-0.021	29.103	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.044	0.023	31.934	0.013	0.013	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.749	-0.814	35.038	-0.101	-0.101	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.031	0.000	36.543	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.070	-0.035	37.363	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.834	-0.925	40.124	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.835	-0.855	43.224	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.005	-0.004	43.327	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.044	-0.006	40.668	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.029	0.037	38.282	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.012	-0.004	35.890	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.066	-0.027	31.703	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.840	0.887	25.564	0.163	0.163	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.875	-0.922	32.371	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.019	0.002	30.173	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.061	-0.042	28.125	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.028	0.036	31.154	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.825	-0.889	33.830	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.104	0.051	36.612	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.956	0.988	38.735	0.079	0.079	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.011	0.016	40.121	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.026	-0.018	37.750	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	-1	-0.999	-0.958	42.028	-0.069	-0.069	0.000	0.000	0.000	0.000
207	A	207	SO4	-2	-1.627	-1.716	22.996	-0.404	-0.404	0.000	0.000	0.000	0.000
208	A	301	HOH	0	-0.027	-0.020	22.612	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	302	HOH	0	0.022	0.004	25.181	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	303	HOH	0	-0.012	-0.007	29.071	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	304	HOH	0	0.002	-0.013	32.389	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	305	HOH	0	-0.017	-0.017	27.744	0.000	0.000	0.000	0.000	0.000	0.000
213	A	306	HOH	0	0.012	0.012	22.623	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	307	HOH	0	-0.037	-0.025	40.282	0.001	0.001	0.000	0.000	0.000	0.000
215	A	308	HOH	0	-0.022	-0.021	14.553	0.058	0.058	0.000	0.000	0.000	0.000
216	A	309	HOH	0	-0.007	-0.016	21.127	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	310	HOH	0	-0.034	-0.022	26.294	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	311	HOH	0	-0.004	-0.008	31.150	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	312	HOH	0	0.004	0.003	38.436	0.000	0.000	0.000	0.000	0.000	0.000
220	A	313	HOH	0	-0.003	0.000	23.666	0.012	0.012	0.000	0.000	0.000	0.000
221	A	314	HOH	0	0.005	-0.003	22.038	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	315	HOH	0	-0.012	-0.008	23.495	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	316	HOH	0	-0.031	-0.023	20.447	0.009	0.009	0.000	0.000	0.000	0.000
224	A	317	HOH	0	-0.004	-0.005	23.811	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	318	HOH	0	-0.032	-0.029	24.543	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	319	HOH	0	-0.064	-0.035	17.514	0.030	0.030	0.000	0.000	0.000	0.000
227	A	320	HOH	0	-0.017	-0.017	24.408	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	321	HOH	0	-0.035	-0.026	25.939	0.008	0.008	0.000	0.000	0.000	0.000
229	A	323	HOH	0	-0.059	-0.040	35.445	0.004	0.004	0.000	0.000	0.000	0.000
230	A	324	HOH	0	-0.018	-0.011	39.966	0.001	0.001	0.000	0.000	0.000	0.000
231	A	325	HOH	0	0.057	0.034	17.089	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	326	HOH	0	-0.032	-0.024	35.861	0.005	0.005	0.000	0.000	0.000	0.000
233	A	327	HOH	0	0.013	0.009	40.985	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	328	HOH	0	-0.022	-0.017	31.798	0.007	0.007	0.000	0.000	0.000	0.000
235	A	329	HOH	0	-0.031	-0.034	26.050	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	332	HOH	0	-0.003	-0.003	34.367	0.003	0.003	0.000	0.000	0.000	0.000
237	A	334	HOH	0	0.015	0.003	33.677	0.004	0.004	0.000	0.000	0.000	0.000
238	A	335	HOH	0	-0.038	-0.022	12.583	0.069	0.069	0.000	0.000	0.000	0.000
239	A	336	HOH	0	-0.031	-0.016	9.377	0.009	0.009	0.000	0.000	0.000	0.000
240	A	337	HOH	0	-0.028	-0.028	34.018	0.001	0.001	0.000	0.000	0.000	0.000
241	A	338	HOH	0	-0.020	-0.018	24.259	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	339	HOH	0	0.009	0.006	25.320	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	340	HOH	0	0.008	-0.001	42.920	0.002	0.002	0.000	0.000	0.000	0.000
244	A	341	HOH	0	0.048	0.043	36.334	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	342	HOH	0	-0.048	-0.030	36.808	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	343	HOH	0	0.021	0.014	6.698	-0.199	-0.199	0.000	0.000	0.000	0.000
247	A	345	HOH	0	-0.042	-0.025	31.626	0.006	0.006	0.000	0.000	0.000	0.000
248	A	346	HOH	0	-0.035	-0.033	32.937	0.006	0.006	0.000	0.000	0.000	0.000
249	A	347	HOH	0	-0.018	-0.022	27.622	0.002	0.002	0.000	0.000	0.000	0.000
250	A	348	HOH	0	-0.032	-0.023	40.845	0.003	0.003	0.000	0.000	0.000	0.000
251	A	349	HOH	0	0.042	0.027	47.455	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	350	HOH	0	-0.028	-0.027	27.762	0.008	0.008	0.000	0.000	0.000	0.000
253	A	351	HOH	0	-0.032	-0.020	30.531	0.005	0.005	0.000	0.000	0.000	0.000
254	A	352	HOH	0	-0.017	-0.015	17.849	0.017	0.017	0.000	0.000	0.000	0.000
255	A	353	HOH	0	0.054	0.039	28.829	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	355	HOH	0	-0.016	-0.017	37.868	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	356	HOH	0	-0.033	-0.021	25.144	0.001	0.001	0.000	0.000	0.000	0.000
258	A	357	HOH	0	0.037	0.023	25.191	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	358	HOH	0	-0.053	-0.033	34.934	0.004	0.004	0.000	0.000	0.000	0.000
260	A	359	HOH	0	-0.009	-0.025	19.774	0.021	0.021	0.000	0.000	0.000	0.000
261	A	361	HOH	0	0.037	0.019	5.901	0.044	0.044	0.000	0.000	0.000	0.000
262	A	362	HOH	0	-0.012	-0.015	30.401	0.008	0.008	0.000	0.000	0.000	0.000
263	A	363	HOH	0	-0.018	-0.015	23.362	0.009	0.009	0.000	0.000	0.000	0.000
264	A	364	HOH	0	0.030	0.007	45.939	0.002	0.002	0.000	0.000	0.000	0.000
265	A	366	HOH	0	0.002	-0.007	20.241	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	367	HOH	0	0.014	0.001	29.758	0.000	0.000	0.000	0.000	0.000	0.000
267	A	368	HOH	0	-0.030	-0.024	22.167	0.004	0.004	0.000	0.000	0.000	0.000
268	A	370	HOH	0	-0.026	-0.019	41.430	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	371	HOH	0	-0.005	-0.001	32.613	0.005	0.005	0.000	0.000	0.000	0.000
270	A	372	HOH	0	0.029	0.019	9.007	0.026	0.026	0.000	0.000	0.000	0.000
271	A	373	HOH	0	-0.039	-0.029	33.503	0.000	0.000	0.000	0.000	0.000	0.000
272	A	375	HOH	0	-0.030	-0.024	43.753	0.001	0.001	0.000	0.000	0.000	0.000
273	A	376	HOH	0	0.039	0.024	32.496	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	377	HOH	0	-0.036	-0.025	29.190	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	378	HOH	0	0.007	0.001	14.848	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	379	HOH	0	-0.021	-0.008	3.229	-1.054	-0.260	0.104	-0.486	-0.411	-0.004
277	A	380	HOH	0	-0.012	-0.014	33.352	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	381	HOH	0	0.008	0.019	30.119	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	383	HOH	0	0.012	0.006	19.648	0.011	0.011	0.000	0.000	0.000	0.000
280	A	384	HOH	0	-0.014	-0.016	35.230	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	385	HOH	0	-0.035	-0.021	25.734	0.005	0.005	0.000	0.000	0.000	0.000
282	A	387	HOH	0	0.008	0.017	11.229	0.120	0.120	0.000	0.000	0.000	0.000
283	A	388	HOH	0	-0.030	-0.030	44.705	0.001	0.001	0.000	0.000	0.000	0.000
284	A	389	HOH	0	-0.007	0.001	5.889	0.279	0.279	0.000	0.000	0.000	0.000
285	A	391	HOH	0	0.012	0.011	26.984	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	393	HOH	0	0.031	0.020	28.251	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	394	HOH	0	-0.032	-0.023	15.472	0.028	0.028	0.000	0.000	0.000	0.000
288	A	395	HOH	0	0.011	0.000	35.484	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	396	HOH	0	-0.014	-0.016	44.960	0.000	0.000	0.000	0.000	0.000	0.000
290	A	397	HOH	0	-0.019	-0.015	12.311	0.017	0.017	0.000	0.000	0.000	0.000
291	A	398	HOH	0	-0.037	-0.027	44.441	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	399	HOH	0	-0.025	-0.026	27.501	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	400	HOH	0	-0.004	-0.008	27.470	0.002	0.002	0.000	0.000	0.000	0.000
294	A	401	HOH	0	-0.059	-0.038	30.091	0.006	0.006	0.000	0.000	0.000	0.000
295	A	402	HOH	0	-0.015	-0.004	12.121	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	403	HOH	0	-0.025	-0.016	28.313	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	404	HOH	0	0.018	0.025	19.120	0.023	0.023	0.000	0.000	0.000	0.000
298	A	405	HOH	0	0.017	0.025	15.504	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	408	HOH	0	0.019	0.016	25.597	0.000	0.000	0.000	0.000	0.000	0.000
300	A	409	HOH	0	-0.032	-0.029	21.952	0.002	0.002	0.000	0.000	0.000	0.000
301	A	411	HOH	0	-0.051	-0.054	14.081	0.020	0.020	0.000	0.000	0.000	0.000
302	A	412	HOH	0	-0.040	-0.039	34.857	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	414	HOH	0	-0.056	-0.034	37.683	0.004	0.004	0.000	0.000	0.000	0.000
304	A	415	HOH	0	-0.024	-0.014	26.560	0.002	0.002	0.000	0.000	0.000	0.000
305	A	416	HOH	0	-0.030	-0.028	30.890	0.005	0.005	0.000	0.000	0.000	0.000
306	A	417	HOH	0	-0.037	-0.027	9.372	-0.080	-0.080	0.000	0.000	0.000	0.000
307	A	421	HOH	0	-0.038	-0.028	3.514	0.999	1.148	0.002	-0.037	-0.114	0.000
308	A	422	HOH	0	-0.023	-0.021	20.286	0.014	0.014	0.000	0.000	0.000	0.000
309	A	423	HOH	0	-0.028	-0.023	29.338	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	424	HOH	0	-0.048	-0.055	27.177	0.003	0.003	0.000	0.000	0.000	0.000
311	A	425	HOH	0	0.030	0.016	40.095	0.000	0.000	0.000	0.000	0.000	0.000
312	A	426	HOH	0	-0.029	-0.018	33.311	0.005	0.005	0.000	0.000	0.000	0.000
313	A	427	HOH	0	-0.053	-0.038	3.654	-0.852	-0.706	0.001	-0.065	-0.083	0.000
314	A	428	HOH	0	-0.022	-0.015	45.028	0.001	0.001	0.000	0.000	0.000	0.000
315	A	429	HOH	0	0.013	-0.015	23.083	0.003	0.003	0.000	0.000	0.000	0.000
316	A	430	HOH	0	-0.017	-0.023	10.542	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	431	HOH	0	-0.015	-0.009	28.850	0.005	0.005	0.000	0.000	0.000	0.000
318	A	432	HOH	0	-0.063	-0.037	41.704	0.000	0.000	0.000	0.000	0.000	0.000
319	A	433	HOH	0	0.016	-0.011	14.908	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	434	HOH	0	-0.047	-0.033	6.932	0.083	0.083	0.000	0.000	0.000	0.000
321	A	436	HOH	0	0.004	-0.001	15.886	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	437	HOH	0	0.022	0.008	33.253	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	438	HOH	0	-0.006	-0.007	20.869	0.014	0.014	0.000	0.000	0.000	0.000
324	A	451	HOH	0	0.000	0.000	18.535	0.041	0.041	0.000	0.000	0.000	0.000
325	A	456	HOH	0	-0.018	-0.013	10.345	-0.111	-0.111	0.000	0.000	0.000	0.000
326	A	457	HOH	0	-0.001	-0.006	37.188	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	458	HOH	0	0.018	0.015	43.764	0.000	0.000	0.000	0.000	0.000	0.000
328	A	465	HOH	0	-0.035	-0.029	38.116	0.003	0.003	0.000	0.000	0.000	0.000
329	A	467	HOH	0	-0.032	-0.020	35.323	0.006	0.006	0.000	0.000	0.000	0.000
330	A	469	HOH	0	-0.028	-0.043	18.899	0.010	0.010	0.000	0.000	0.000	0.000
331	A	472	HOH	0	-0.012	-0.001	27.751	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	473	HOH	0	-0.052	-0.037	13.583	0.028	0.028	0.000	0.000	0.000	0.000
333	A	474	HOH	0	-0.030	-0.014	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	475	HOH	0	-0.051	-0.031	6.021	0.231	0.231	0.000	0.000	0.000	0.000
335	A	476	HOH	0	-0.029	-0.032	21.371	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	483	HOH	0	-0.008	-0.002	32.791	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	484	HOH	0	-0.052	-0.036	18.316	0.005	0.005	0.000	0.000	0.000	0.000
338	A	486	HOH	0	-0.003	-0.006	29.229	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	487	HOH	0	0.017	0.021	28.369	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	488	HOH	0	0.030	0.024	14.446	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	491	HOH	0	-0.021	-0.018	45.527	0.001	0.001	0.000	0.000	0.000	0.000
342	A	493	HOH	0	-0.039	-0.026	19.571	0.012	0.012	0.000	0.000	0.000	0.000
343	A	494	HOH	0	-0.004	0.002	29.685	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	495	HOH	0	-0.042	-0.023	26.312	0.002	0.002	0.000	0.000	0.000	0.000
345	A	497	HOH	0	-0.031	-0.020	31.556	0.005	0.005	0.000	0.000	0.000	0.000
346	A	498	HOH	0	0.010	0.005	20.277	0.000	0.000	0.000	0.000	0.000	0.000
347	A	499	HOH	0	0.027	0.010	34.250	0.004	0.004	0.000	0.000	0.000	0.000
348	A	500	HOH	0	0.009	0.016	15.989	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	501	HOH	0	-0.046	-0.034	28.251	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	502	HOH	0	-0.021	-0.026	20.694	0.001	0.001	0.000	0.000	0.000	0.000
351	A	507	HOH	0	-0.021	-0.023	40.061	0.002	0.002	0.000	0.000	0.000	0.000
352	A	513	HOH	0	0.021	0.013	20.709	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	518	HOH	0	-0.030	-0.018	25.479	0.007	0.007	0.000	0.000	0.000	0.000
354	A	519	HOH	0	-0.006	-0.008	24.232	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	520	HOH	0	-0.006	-0.031	1.839	-8.906	-17.824	16.565	-5.086	-2.560	0.006
356	A	523	HOH	0	-0.031	-0.026	26.686	0.001	0.001	0.000	0.000	0.000	0.000
357	A	524	HOH	0	-0.041	-0.026	26.109	0.007	0.007	0.000	0.000	0.000	0.000
358	A	525	HOH	0	-0.030	-0.019	36.941	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	526	HOH	0	0.013	-0.003	18.099	0.010	0.010	0.000	0.000	0.000	0.000
360	A	527	HOH	0	0.008	-0.001	29.215	0.008	0.008	0.000	0.000	0.000	0.000
361	A	529	HOH	0	0.028	0.009	24.886	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	530	HOH	0	0.059	0.038	13.151	0.003	0.003	0.000	0.000	0.000	0.000
363	A	531	HOH	0	-0.028	-0.015	22.631	-0.002	-0.002	0.000	0.000	0.000	0.000

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