FMO DATABASE

FMODB ID: XM9RZ

Calculation Name: 1K7K-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K7K

Chain ID: A

ChEMBL ID:

UniProt ID: P52061

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	350
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2700804.645346
FMO2-HF: Nuclear repulsion	2611914.099449
FMO2-HF: Total energy	-88890.545897
FMO2-MP2: Total energy	-89148.400047

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:-12:ACE)

Summations of interaction energy for fragment #1(A:-12: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.
9.215	2.181	15.896	-2.577	-6.283	-0.051

Interaction energy analysis for fragmet #1(A:-12:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.106 / q_NPA : 0.036

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	-10	SER	0	-0.049	0.001	3.653	0.753	1.823	-0.007	-0.475	-0.587	0.000
4	A	-9	GLY	0	0.069	0.039	5.499	-0.053	-0.053	0.000	0.000	0.000	0.000
5	A	-8	ARG	1	0.909	0.958	8.648	0.259	0.259	0.000	0.000	0.000	0.000
6	A	-7	GLU	-1	-0.889	-0.940	11.045	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	-6	ASN	0	0.039	0.046	7.355	0.005	0.005	0.000	0.000	0.000	0.000
8	A	-5	LEU	0	0.031	0.034	8.582	0.053	0.053	0.000	0.000	0.000	0.000
9	A	-4	TYR	0	0.021	0.035	12.032	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	-3	PHE	0	0.016	0.010	14.563	0.001	0.001	0.000	0.000	0.000	0.000
11	A	-2	GLN	0	-0.010	-0.023	16.038	0.001	0.001	0.000	0.000	0.000	0.000
12	A	-1	GLY	0	0.002	0.002	19.063	0.010	0.010	0.000	0.000	0.000	0.000
13	A	0	HIS	0	-0.023	-0.001	20.455	0.000	0.000	0.000	0.000	0.000	0.000
14	A	1	MET	0	0.009	0.007	19.168	0.004	0.004	0.000	0.000	0.000	0.000
15	A	2	GLN	0	-0.071	-0.032	16.670	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	3	LYS	1	0.886	0.935	18.402	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	4	VAL	0	-0.008	0.002	15.416	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	5	VAL	0	0.011	0.026	18.696	0.009	0.009	0.000	0.000	0.000	0.000
19	A	6	LEU	0	0.005	-0.002	17.769	0.007	0.007	0.000	0.000	0.000	0.000
20	A	7	ALA	0	0.016	0.010	20.141	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	8	THR	0	-0.040	-0.020	22.205	0.001	0.001	0.000	0.000	0.000	0.000
22	A	9	GLY	0	0.135	0.064	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	10	ASN	0	-0.077	-0.031	25.116	0.005	0.005	0.000	0.000	0.000	0.000
24	A	11	VAL	0	0.138	0.061	25.425	0.008	0.008	0.000	0.000	0.000	0.000
25	A	12	GLY	0	0.037	0.025	25.717	0.006	0.006	0.000	0.000	0.000	0.000
26	A	13	LYS	1	0.935	1.003	21.529	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	14	VAL	0	0.073	0.047	20.869	0.017	0.017	0.000	0.000	0.000	0.000
28	A	15	ARG	1	0.944	0.967	21.496	-0.086	-0.086	0.000	0.000	0.000	0.000
29	A	16	GLU	-1	-0.811	-0.898	18.821	0.196	0.196	0.000	0.000	0.000	0.000
30	A	17	LEU	0	0.017	0.002	14.177	0.020	0.020	0.000	0.000	0.000	0.000
31	A	18	ALA	0	0.016	0.004	17.165	0.015	0.015	0.000	0.000	0.000	0.000
32	A	19	SER	0	-0.025	-0.021	19.022	0.003	0.003	0.000	0.000	0.000	0.000
33	A	20	LEU	0	0.000	0.002	14.787	0.004	0.004	0.000	0.000	0.000	0.000
34	A	21	LEU	0	0.042	0.002	11.747	0.038	0.038	0.000	0.000	0.000	0.000
35	A	22	SER	0	-0.036	-0.005	14.950	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	23	ASP	-1	-0.970	-0.967	14.255	0.232	0.232	0.000	0.000	0.000	0.000
37	A	24	PHE	0	-0.017	-0.004	9.763	0.005	0.005	0.000	0.000	0.000	0.000
38	A	25	GLY	0	-0.004	-0.004	13.775	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	26	LEU	0	-0.036	-0.011	12.251	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	27	ASP	-1	-0.804	-0.871	16.649	0.079	0.079	0.000	0.000	0.000	0.000
41	A	28	ILE	0	-0.010	0.005	16.053	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	29	VAL	0	0.015	0.001	20.011	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	30	ALA	0	-0.017	0.007	22.717	0.002	0.002	0.000	0.000	0.000	0.000
44	A	31	GLN	0	0.049	0.014	24.239	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	32	THR	0	0.027	0.006	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	33	ASP	-1	-0.884	-0.901	27.653	0.055	0.055	0.000	0.000	0.000	0.000
47	A	34	LEU	0	-0.083	-0.050	24.829	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	35	GLY	0	-0.004	0.008	29.087	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	36	VAL	0	-0.044	-0.009	26.264	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	37	ASP	-1	-0.919	-0.952	29.452	0.029	0.029	0.000	0.000	0.000	0.000
51	A	38	SER	0	-0.055	-0.056	28.410	0.001	0.001	0.000	0.000	0.000	0.000
52	A	39	ALA	0	-0.045	-0.002	26.439	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	40	GLU	-1	-0.860	-0.911	28.360	0.028	0.028	0.000	0.000	0.000	0.000
54	A	41	GLU	-1	-0.891	-0.927	25.418	0.053	0.053	0.000	0.000	0.000	0.000
55	A	42	THR	0	0.002	0.000	27.184	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	43	GLY	0	0.031	0.037	24.544	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	44	LEU	0	0.009	-0.002	25.264	0.005	0.005	0.000	0.000	0.000	0.000
58	A	45	THR	0	-0.028	-0.045	20.689	0.005	0.005	0.000	0.000	0.000	0.000
59	A	46	PHE	0	-0.003	0.004	19.094	0.001	0.001	0.000	0.000	0.000	0.000
60	A	47	ILE	0	0.018	0.011	14.323	0.007	0.007	0.000	0.000	0.000	0.000
61	A	48	GLU	-1	-0.788	-0.856	17.842	0.000	0.000	0.000	0.000	0.000	0.000
62	A	49	ASN	0	0.010	-0.010	20.720	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	50	ALA	0	-0.016	0.003	17.387	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	51	ILE	0	0.012	-0.005	15.888	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	52	LEU	0	-0.017	0.009	18.794	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	53	LYS	1	0.838	0.926	21.294	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	54	ALA	0	0.016	0.007	17.752	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	55	ARG	1	0.872	0.920	19.687	0.017	0.017	0.000	0.000	0.000	0.000
69	A	56	HIS	0	-0.012	0.031	21.422	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	57	ALA	0	0.038	0.020	21.705	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	58	ALA	0	0.000	0.017	19.960	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	59	LYS	1	0.912	0.963	22.023	0.007	0.007	0.000	0.000	0.000	0.000
73	A	60	VAL	0	-0.019	-0.008	25.130	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	61	THR	0	-0.015	-0.017	23.773	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	62	ALA	0	-0.039	-0.005	24.130	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	63	LEU	0	-0.019	0.015	20.841	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	64	PRO	0	0.022	0.023	15.865	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	65	ALA	0	0.004	0.003	16.810	0.011	0.011	0.000	0.000	0.000	0.000
79	A	66	ILE	0	0.003	0.006	13.448	0.005	0.005	0.000	0.000	0.000	0.000
80	A	67	ALA	0	0.001	0.007	16.052	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	68	ASP	-1	-0.745	-0.808	16.449	0.158	0.158	0.000	0.000	0.000	0.000
82	A	69	ASP	-1	-0.707	-0.856	18.368	0.052	0.052	0.000	0.000	0.000	0.000
83	A	70	SER	0	-0.011	-0.013	19.366	0.021	0.021	0.000	0.000	0.000	0.000
84	A	71	GLY	0	0.010	0.006	21.578	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	72	LEU	0	-0.022	0.004	23.334	0.010	0.010	0.000	0.000	0.000	0.000
86	A	73	ALA	0	-0.023	-0.004	23.857	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	74	VAL	0	0.024	-0.010	25.841	0.005	0.005	0.000	0.000	0.000	0.000
88	A	75	ASP	-1	-0.873	-0.921	26.156	0.050	0.050	0.000	0.000	0.000	0.000
89	A	76	VAL	0	0.026	-0.001	28.609	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	77	LEU	0	-0.031	-0.006	31.277	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	78	GLY	0	0.023	0.011	29.440	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	79	GLY	0	0.000	0.004	26.583	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	80	ALA	0	0.014	0.029	27.116	0.005	0.005	0.000	0.000	0.000	0.000
94	A	81	PRO	0	0.037	-0.012	29.240	0.002	0.002	0.000	0.000	0.000	0.000
95	A	82	GLY	0	0.061	0.044	25.723	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	83	ILE	0	0.002	0.030	24.112	0.006	0.006	0.000	0.000	0.000	0.000
97	A	84	TYR	0	0.000	-0.001	26.565	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	85	SER	0	-0.013	-0.024	27.139	0.001	0.001	0.000	0.000	0.000	0.000
99	A	86	ALA	0	0.028	0.020	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	87	ARG	1	0.971	0.994	29.568	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	88	TYR	0	0.032	0.045	32.764	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	89	SER	0	-0.087	-0.073	34.368	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	90	GLY	0	-0.032	-0.007	37.026	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	91	GLU	-1	-0.937	-0.980	38.245	0.023	0.023	0.000	0.000	0.000	0.000
105	A	92	ASP	-1	-0.924	-0.965	40.364	0.025	0.025	0.000	0.000	0.000	0.000
106	A	93	ALA	0	-0.069	-0.025	36.303	0.001	0.001	0.000	0.000	0.000	0.000
107	A	94	THR	0	0.006	-0.012	37.097	0.001	0.001	0.000	0.000	0.000	0.000
108	A	95	ASP	-1	-0.749	-0.887	33.255	0.060	0.060	0.000	0.000	0.000	0.000
109	A	96	GLN	0	0.070	0.034	35.374	0.003	0.003	0.000	0.000	0.000	0.000
110	A	97	LYS	1	0.928	0.977	38.361	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	98	ASN	0	0.026	0.026	33.310	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	99	LEU	0	0.031	0.007	34.785	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	100	GLN	0	-0.035	-0.029	35.957	0.001	0.001	0.000	0.000	0.000	0.000
114	A	101	LYS	1	0.859	0.935	37.180	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	102	LEU	0	-0.038	-0.006	31.931	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	103	LEU	0	0.041	0.015	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	104	GLU	-1	-0.767	-0.838	38.530	0.024	0.024	0.000	0.000	0.000	0.000
118	A	105	THR	0	-0.062	-0.017	36.395	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	106	MET	0	0.006	0.010	32.954	0.000	0.000	0.000	0.000	0.000	0.000
120	A	107	LYS	1	0.835	0.944	38.036	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	108	ASP	-1	-0.785	-0.856	41.341	0.022	0.022	0.000	0.000	0.000	0.000
122	A	109	VAL	0	-0.053	-0.007	35.406	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	110	PRO	0	0.042	0.021	38.201	0.002	0.002	0.000	0.000	0.000	0.000
124	A	111	ASP	-1	-0.776	-0.898	37.116	0.037	0.037	0.000	0.000	0.000	0.000
125	A	112	ASP	-1	-0.944	-0.929	34.930	0.035	0.035	0.000	0.000	0.000	0.000
126	A	113	GLN	0	0.004	0.001	33.336	0.001	0.001	0.000	0.000	0.000	0.000
127	A	114	ARG	1	0.799	0.873	32.925	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	115	GLN	0	-0.023	0.012	27.446	0.002	0.002	0.000	0.000	0.000	0.000
129	A	116	ALA	0	0.051	0.024	26.805	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	117	ARG	1	0.880	0.924	17.931	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	118	PHE	0	0.011	0.027	22.259	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	119	HIS	0	0.029	0.014	18.789	0.027	0.027	0.000	0.000	0.000	0.000
133	A	120	CYS	0	-0.079	-0.029	16.887	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	121	VAL	0	0.023	0.016	14.024	0.032	0.032	0.000	0.000	0.000	0.000
135	A	122	LEU	0	0.024	0.014	11.698	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	123	VAL	0	-0.033	-0.028	12.354	0.023	0.023	0.000	0.000	0.000	0.000
137	A	124	TYR	0	0.003	-0.026	10.099	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	125	LEU	0	-0.030	-0.003	12.099	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	126	ARG	1	0.805	0.886	8.925	0.235	0.235	0.000	0.000	0.000	0.000
140	A	127	HIS	0	0.093	0.055	15.329	0.019	0.019	0.000	0.000	0.000	0.000
141	A	128	ALA	0	0.013	0.008	18.603	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	129	GLU	-1	-0.815	-0.886	20.970	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	130	ASP	-1	-0.791	-0.861	13.939	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	131	PRO	0	0.065	0.038	16.209	0.014	0.014	0.000	0.000	0.000	0.000
145	A	132	THR	0	-0.062	-0.022	11.705	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	133	PRO	0	0.044	0.041	11.417	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	134	LEU	0	0.019	0.016	5.566	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	135	VAL	0	0.002	-0.010	8.661	0.033	0.033	0.000	0.000	0.000	0.000
149	A	136	CYS	0	-0.061	-0.003	8.255	0.163	0.163	0.000	0.000	0.000	0.000
150	A	137	HIS	0	-0.043	-0.058	9.836	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	138	GLY	0	0.006	0.027	12.368	0.029	0.029	0.000	0.000	0.000	0.000
152	A	139	SER	0	-0.038	-0.034	14.328	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	140	TRP	0	0.002	0.000	17.468	0.018	0.018	0.000	0.000	0.000	0.000
154	A	141	PRO	0	0.014	0.017	20.225	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	142	GLY	0	0.053	0.022	23.168	0.005	0.005	0.000	0.000	0.000	0.000
156	A	143	VAL	0	-0.047	-0.015	26.806	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	144	ILE	0	-0.022	-0.006	29.782	0.002	0.002	0.000	0.000	0.000	0.000
158	A	145	THR	0	0.018	0.017	32.629	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	146	ARG	1	0.877	0.935	35.794	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	147	GLU	-1	-0.815	-0.914	38.969	0.038	0.038	0.000	0.000	0.000	0.000
161	A	148	PRO	0	-0.020	0.000	37.311	0.003	0.003	0.000	0.000	0.000	0.000
162	A	149	ALA	0	-0.004	0.012	36.667	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	150	GLY	0	0.027	0.010	35.677	0.004	0.004	0.000	0.000	0.000	0.000
164	A	151	THR	0	-0.050	-0.042	36.612	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	152	GLY	0	0.011	0.023	33.074	0.000	0.000	0.000	0.000	0.000	0.000
166	A	153	GLY	0	-0.028	-0.025	29.819	0.000	0.000	0.000	0.000	0.000	0.000
167	A	154	PHE	0	-0.031	-0.011	25.760	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	155	GLY	0	-0.058	-0.013	30.291	0.004	0.004	0.000	0.000	0.000	0.000
169	A	156	TYR	0	0.014	-0.034	29.177	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	157	ASP	-1	-0.679	-0.795	27.951	0.095	0.095	0.000	0.000	0.000	0.000
171	A	158	PRO	0	0.022	0.000	30.488	0.001	0.001	0.000	0.000	0.000	0.000
172	A	159	ILE	0	0.009	0.018	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	160	PHE	0	-0.033	0.005	24.641	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	161	PHE	0	0.056	0.023	29.995	0.005	0.005	0.000	0.000	0.000	0.000
175	A	162	VAL	0	0.030	0.007	25.737	0.003	0.003	0.000	0.000	0.000	0.000
176	A	163	PRO	0	-0.004	-0.008	27.704	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	164	SER	0	-0.028	-0.015	25.754	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	165	GLU	-1	-0.833	-0.884	26.144	0.112	0.112	0.000	0.000	0.000	0.000
179	A	166	GLY	0	0.001	0.006	29.548	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	167	LYS	1	0.900	0.955	31.508	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	168	THR	0	-0.008	-0.006	31.002	0.006	0.006	0.000	0.000	0.000	0.000
182	A	169	ALA	0	0.013	0.008	27.586	0.003	0.003	0.000	0.000	0.000	0.000
183	A	170	ALA	0	-0.032	0.008	29.178	0.004	0.004	0.000	0.000	0.000	0.000
184	A	171	GLU	-1	-0.738	-0.870	32.196	0.057	0.057	0.000	0.000	0.000	0.000
185	A	172	LEU	0	-0.026	0.023	26.660	0.000	0.000	0.000	0.000	0.000	0.000
186	A	173	THR	0	0.019	-0.004	29.790	0.000	0.000	0.000	0.000	0.000	0.000
187	A	174	ARG	1	0.963	0.971	23.864	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	175	GLU	-1	-0.958	-0.979	25.600	0.128	0.128	0.000	0.000	0.000	0.000
189	A	176	GLU	-1	-0.727	-0.836	24.652	0.106	0.106	0.000	0.000	0.000	0.000
190	A	177	LYS	1	0.778	0.875	24.244	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	178	SER	0	-0.057	-0.058	21.981	0.014	0.014	0.000	0.000	0.000	0.000
192	A	179	ALA	0	0.002	0.017	20.170	0.025	0.025	0.000	0.000	0.000	0.000
193	A	180	ILE	0	-0.027	0.002	19.544	0.025	0.025	0.000	0.000	0.000	0.000
194	A	181	SER	0	0.009	0.015	20.014	0.010	0.010	0.000	0.000	0.000	0.000
195	A	182	HIS	0	0.018	0.010	17.732	0.035	0.035	0.000	0.000	0.000	0.000
196	A	183	ARG	1	0.700	0.817	16.468	-0.147	-0.147	0.000	0.000	0.000	0.000
197	A	184	GLY	0	0.046	0.031	16.093	0.032	0.032	0.000	0.000	0.000	0.000
198	A	185	GLN	0	-0.032	-0.003	13.919	0.063	0.063	0.000	0.000	0.000	0.000
199	A	186	ALA	0	0.046	0.019	12.076	0.086	0.086	0.000	0.000	0.000	0.000
200	A	187	LEU	0	-0.014	-0.008	11.339	0.083	0.083	0.000	0.000	0.000	0.000
201	A	188	LYS	1	0.895	0.957	11.233	-0.269	-0.269	0.000	0.000	0.000	0.000
202	A	189	LEU	0	-0.032	-0.007	7.460	0.155	0.155	0.000	0.000	0.000	0.000
203	A	190	LEU	0	0.009	-0.005	6.799	0.383	0.383	0.000	0.000	0.000	0.000
204	A	191	LEU	0	-0.028	-0.020	7.271	0.104	0.104	0.000	0.000	0.000	0.000
205	A	192	ASP	-1	-0.923	-0.957	3.835	3.558	3.983	0.009	-0.105	-0.327	0.000
206	A	193	ALA	0	0.029	-0.001	2.182	1.163	1.086	2.218	-1.399	-0.742	-0.005
207	A	194	LEU	0	-0.035	-0.016	2.723	-2.580	-1.577	0.521	-0.564	-0.960	-0.016
208	A	195	ARG	1	0.899	0.967	5.435	-0.839	-0.839	0.000	0.000	0.000	0.000
209	A	196	ASN	0	-0.054	-0.035	2.742	-1.798	-1.573	0.303	-0.206	-0.323	0.000
210	A	197	GLY	0	0.032	-0.030	2.340	3.034	-3.994	12.874	-3.272	-2.574	-0.027
211	A	198	NME	0	-0.014	-0.015	2.920	4.397	1.745	-0.022	3.444	-0.770	-0.003
212	A	200	HOH	0	-0.002	-0.001	25.297	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	201	HOH	0	-0.019	-0.025	23.830	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	202	HOH	0	-0.051	-0.042	22.814	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	203	HOH	0	-0.020	-0.019	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	204	HOH	0	-0.026	-0.016	26.852	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	206	HOH	0	-0.063	-0.043	20.763	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	207	HOH	0	-0.020	-0.019	23.430	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	209	HOH	0	-0.018	-0.012	14.720	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	210	HOH	0	-0.011	-0.009	39.324	0.001	0.001	0.000	0.000	0.000	0.000
221	A	211	HOH	0	-0.021	-0.011	29.421	0.000	0.000	0.000	0.000	0.000	0.000
222	A	212	HOH	0	-0.026	-0.018	18.544	0.004	0.004	0.000	0.000	0.000	0.000
223	A	214	HOH	0	0.048	0.034	29.965	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	215	HOH	0	-0.028	-0.022	12.214	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	217	HOH	0	-0.008	-0.016	24.899	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	218	HOH	0	-0.025	-0.017	26.452	0.002	0.002	0.000	0.000	0.000	0.000
227	A	219	HOH	0	-0.029	-0.029	24.389	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	221	HOH	0	-0.025	-0.044	32.868	0.000	0.000	0.000	0.000	0.000	0.000
229	A	223	HOH	0	0.052	0.038	22.455	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	224	HOH	0	-0.016	-0.015	33.910	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	225	HOH	0	0.006	0.000	25.536	0.001	0.001	0.000	0.000	0.000	0.000
232	A	226	HOH	0	0.008	0.012	22.309	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	227	HOH	0	-0.016	-0.004	23.969	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	228	HOH	0	-0.008	-0.010	24.896	0.003	0.003	0.000	0.000	0.000	0.000
235	A	229	HOH	0	-0.010	-0.013	24.443	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	230	HOH	0	0.029	0.021	31.399	0.002	0.002	0.000	0.000	0.000	0.000
237	A	232	HOH	0	-0.038	-0.034	35.234	0.000	0.000	0.000	0.000	0.000	0.000
238	A	234	HOH	0	-0.011	-0.018	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	HOH	0	-0.034	-0.025	24.888	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	HOH	0	-0.056	-0.043	33.448	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	HOH	0	-0.035	-0.027	34.306	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	HOH	0	-0.007	-0.021	13.899	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	HOH	0	0.001	-0.005	29.423	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	HOH	0	0.031	0.027	27.299	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	HOH	0	-0.005	-0.019	23.850	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	HOH	0	-0.059	-0.046	24.629	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	250	HOH	0	-0.047	-0.042	19.066	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	251	HOH	0	-0.044	-0.053	27.883	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	HOH	0	0.032	0.016	21.910	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	HOH	0	-0.039	-0.030	38.426	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	HOH	0	-0.105	-0.097	27.318	0.001	0.001	0.000	0.000	0.000	0.000
252	A	256	HOH	0	0.010	0.007	33.630	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	HOH	0	-0.038	-0.024	18.700	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	258	HOH	0	0.028	0.023	41.879	0.000	0.000	0.000	0.000	0.000	0.000
255	A	259	HOH	0	0.037	0.025	8.379	0.006	0.006	0.000	0.000	0.000	0.000
256	A	262	HOH	0	0.006	0.001	19.096	0.003	0.003	0.000	0.000	0.000	0.000
257	A	264	HOH	0	-0.037	-0.023	32.996	0.000	0.000	0.000	0.000	0.000	0.000
258	A	265	HOH	0	-0.039	-0.033	40.424	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	HOH	0	-0.035	-0.020	24.216	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	268	HOH	0	0.025	0.031	31.121	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	HOH	0	-0.029	-0.029	24.352	0.003	0.003	0.000	0.000	0.000	0.000
262	A	273	HOH	0	0.006	0.003	25.358	0.001	0.001	0.000	0.000	0.000	0.000
263	A	274	HOH	0	0.047	0.035	23.415	0.004	0.004	0.000	0.000	0.000	0.000
264	A	276	HOH	0	-0.009	-0.023	9.019	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	279	HOH	0	0.021	0.015	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	280	HOH	0	-0.030	-0.015	33.369	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	281	HOH	0	0.022	0.019	24.828	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	282	HOH	0	-0.044	-0.053	45.212	0.000	0.000	0.000	0.000	0.000	0.000
269	A	283	HOH	0	-0.064	-0.046	28.626	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	285	HOH	0	-0.047	-0.060	43.046	0.000	0.000	0.000	0.000	0.000	0.000
271	A	286	HOH	0	0.005	0.011	46.952	0.000	0.000	0.000	0.000	0.000	0.000
272	A	287	HOH	0	0.018	0.012	32.634	0.000	0.000	0.000	0.000	0.000	0.000
273	A	289	HOH	0	-0.024	-0.018	29.338	0.002	0.002	0.000	0.000	0.000	0.000
274	A	292	HOH	0	0.023	0.020	41.231	0.000	0.000	0.000	0.000	0.000	0.000
275	A	293	HOH	0	-0.027	-0.019	43.946	0.000	0.000	0.000	0.000	0.000	0.000
276	A	294	HOH	0	-0.026	-0.008	28.875	0.001	0.001	0.000	0.000	0.000	0.000
277	A	296	HOH	0	-0.021	-0.035	21.999	0.004	0.004	0.000	0.000	0.000	0.000
278	A	300	HOH	0	0.005	0.001	27.868	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	304	HOH	0	-0.013	-0.026	20.995	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	306	HOH	0	-0.001	0.001	35.844	0.001	0.001	0.000	0.000	0.000	0.000
281	A	308	HOH	0	0.011	0.022	27.135	0.002	0.002	0.000	0.000	0.000	0.000
282	A	311	HOH	0	0.009	0.008	7.963	0.067	0.067	0.000	0.000	0.000	0.000
283	A	312	HOH	0	-0.104	-0.102	23.798	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	313	HOH	0	-0.063	-0.040	12.629	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	315	HOH	0	-0.088	-0.087	21.275	0.003	0.003	0.000	0.000	0.000	0.000
286	A	317	HOH	0	-0.036	-0.023	27.826	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	HOH	0	-0.007	-0.008	41.238	0.000	0.000	0.000	0.000	0.000	0.000
288	A	319	HOH	0	0.028	0.021	36.132	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	324	HOH	0	-0.015	-0.020	38.954	0.000	0.000	0.000	0.000	0.000	0.000
290	A	326	HOH	0	0.028	0.021	40.167	0.001	0.001	0.000	0.000	0.000	0.000
291	A	327	HOH	0	-0.031	-0.024	23.628	0.000	0.000	0.000	0.000	0.000	0.000
292	A	328	HOH	0	0.003	-0.010	8.328	0.030	0.030	0.000	0.000	0.000	0.000
293	A	329	HOH	0	-0.046	-0.039	16.243	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	331	HOH	0	0.028	0.021	7.622	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	332	HOH	0	-0.026	-0.039	25.973	0.002	0.002	0.000	0.000	0.000	0.000
296	A	338	HOH	0	-0.014	-0.027	14.331	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	340	HOH	0	-0.025	-0.040	14.923	0.003	0.003	0.000	0.000	0.000	0.000
298	A	341	HOH	0	-0.034	-0.037	32.746	0.001	0.001	0.000	0.000	0.000	0.000
299	A	345	HOH	0	-0.051	-0.046	42.084	0.000	0.000	0.000	0.000	0.000	0.000
300	A	346	HOH	0	-0.005	-0.001	36.415	0.000	0.000	0.000	0.000	0.000	0.000
301	A	348	HOH	0	-0.047	-0.027	33.575	0.000	0.000	0.000	0.000	0.000	0.000
302	A	352	HOH	0	-0.028	-0.016	14.379	0.001	0.001	0.000	0.000	0.000	0.000
303	A	354	HOH	0	-0.002	-0.004	43.091	0.001	0.001	0.000	0.000	0.000	0.000
304	A	358	HOH	0	-0.042	-0.038	29.301	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	359	HOH	0	0.046	0.024	35.589	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	362	HOH	0	-0.046	-0.027	46.201	0.000	0.000	0.000	0.000	0.000	0.000
307	A	363	HOH	0	-0.028	-0.018	27.077	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	366	HOH	0	0.009	0.004	23.816	0.005	0.005	0.000	0.000	0.000	0.000
309	A	367	HOH	0	0.045	0.024	27.292	0.002	0.002	0.000	0.000	0.000	0.000
310	A	368	HOH	0	-0.025	-0.027	18.926	0.003	0.003	0.000	0.000	0.000	0.000
311	A	369	HOH	0	-0.027	-0.019	25.613	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	371	HOH	0	0.046	0.019	30.895	0.001	0.001	0.000	0.000	0.000	0.000
313	A	372	HOH	0	0.051	0.058	27.341	0.002	0.002	0.000	0.000	0.000	0.000
314	A	373	HOH	0	0.004	0.000	40.437	0.000	0.000	0.000	0.000	0.000	0.000
315	A	374	HOH	0	-0.027	-0.017	20.999	0.006	0.006	0.000	0.000	0.000	0.000
316	A	376	HOH	0	-0.065	-0.046	29.662	0.001	0.001	0.000	0.000	0.000	0.000
317	A	377	HOH	0	-0.022	-0.021	29.508	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	378	HOH	0	-0.045	-0.028	26.728	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	379	HOH	0	-0.007	-0.022	27.609	0.003	0.003	0.000	0.000	0.000	0.000
320	A	380	HOH	0	-0.017	0.003	31.630	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	381	HOH	0	-0.057	-0.038	32.154	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	382	HOH	0	-0.058	-0.029	37.216	0.000	0.000	0.000	0.000	0.000	0.000
323	A	384	HOH	0	-0.029	-0.019	38.321	0.000	0.000	0.000	0.000	0.000	0.000
324	A	388	HOH	0	-0.043	-0.025	28.472	0.001	0.001	0.000	0.000	0.000	0.000
325	A	391	HOH	0	0.040	0.032	40.636	0.000	0.000	0.000	0.000	0.000	0.000
326	A	394	HOH	0	-0.010	-0.010	20.587	0.003	0.003	0.000	0.000	0.000	0.000
327	A	395	HOH	0	-0.031	-0.027	24.834	0.004	0.004	0.000	0.000	0.000	0.000
328	A	396	HOH	0	-0.004	-0.038	25.368	0.004	0.004	0.000	0.000	0.000	0.000
329	A	397	HOH	0	0.011	0.010	39.158	0.000	0.000	0.000	0.000	0.000	0.000
330	A	399	HOH	0	0.045	0.029	41.817	0.000	0.000	0.000	0.000	0.000	0.000
331	A	404	HOH	0	0.004	0.025	42.076	0.000	0.000	0.000	0.000	0.000	0.000
332	A	405	HOH	0	-0.007	-0.023	42.928	0.000	0.000	0.000	0.000	0.000	0.000
333	A	406	HOH	0	-0.021	-0.018	11.231	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	411	HOH	0	-0.036	-0.019	46.325	0.000	0.000	0.000	0.000	0.000	0.000
335	A	415	HOH	0	-0.035	-0.039	35.906	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	420	HOH	0	-0.037	-0.071	26.977	0.001	0.001	0.000	0.000	0.000	0.000
337	A	424	HOH	0	-0.025	-0.022	14.665	0.009	0.009	0.000	0.000	0.000	0.000
338	A	426	HOH	0	0.000	0.003	17.545	0.016	0.016	0.000	0.000	0.000	0.000
339	A	427	HOH	0	-0.037	-0.029	23.209	0.005	0.005	0.000	0.000	0.000	0.000
340	A	429	HOH	0	0.010	-0.001	11.238	-0.020	-0.020	0.000	0.000	0.000	0.000
341	A	430	HOH	0	0.012	0.011	23.676	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	432	HOH	0	-0.031	-0.015	31.820	0.001	0.001	0.000	0.000	0.000	0.000
343	A	435	HOH	0	0.040	0.018	18.202	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	436	HOH	0	0.025	0.011	26.367	0.004	0.004	0.000	0.000	0.000	0.000
345	A	438	HOH	0	-0.038	-0.032	24.389	0.001	0.001	0.000	0.000	0.000	0.000
346	A	443	HOH	0	-0.052	-0.043	32.189	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	445	HOH	0	-0.005	-0.003	21.836	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	446	HOH	0	-0.009	-0.008	40.002	0.000	0.000	0.000	0.000	0.000	0.000
349	A	447	HOH	0	-0.023	-0.011	38.723	0.000	0.000	0.000	0.000	0.000	0.000
350	A	450	HOH	0	0.044	0.024	22.761	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-12:ACE)