FMO DATABASE

FMODB ID: PZNMN

Calculation Name: 4AY0-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AY0

Chain ID: A

ChEMBL ID:

UniProt ID: P26926

Base Structure: X-ray

Registration Date: 2019-02-15

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	340
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2506425.225032
FMO2-HF: Nuclear repulsion	2421344.787691
FMO2-HF: Total energy	-85080.43734
FMO2-MP2: Total energy	-85327.535436

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.
-1.772	-0.429	0.89	-1.182	-1.051	-0.004

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 : -0.019 / q_NPA : -0.024

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	14	VAL	0	0.002	0.012	3.804	0.975	1.843	-0.015	-0.377	-0.476	-0.001
4	A	15	THR	0	-0.044	-0.009	4.561	0.170	0.255	-0.001	-0.010	-0.074	0.000
5	A	16	ILE	0	0.034	0.014	6.346	-0.116	-0.116	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.046	0.053	9.527	0.112	0.112	0.000	0.000	0.000	0.000
7	A	18	GLU	-1	-0.723	-0.746	10.871	0.132	0.132	0.000	0.000	0.000	0.000
8	A	19	SER	0	0.009	0.026	11.619	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.770	0.871	13.555	-0.153	-0.153	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.007	0.016	16.002	0.013	0.013	0.000	0.000	0.000	0.000
11	A	22	ILE	0	0.017	0.015	18.928	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	23	TYR	0	-0.013	-0.015	22.620	0.012	0.012	0.000	0.000	0.000	0.000
13	A	24	PRO	0	0.034	0.018	24.896	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	25	LEU	0	0.009	0.017	28.498	0.003	0.003	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.813	-0.911	30.873	0.069	0.069	0.000	0.000	0.000	0.000
16	A	27	ALA	0	-0.064	-0.018	28.300	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	28	ALA	0	0.048	0.033	29.843	0.001	0.001	0.000	0.000	0.000	0.000
18	A	29	GLY	0	0.046	0.014	26.325	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.022	0.045	21.245	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	31	MET	0	0.005	0.005	20.629	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.000	0.013	14.427	0.002	0.002	0.000	0.000	0.000	0.000
22	A	33	SER	0	-0.024	-0.019	13.360	0.018	0.018	0.000	0.000	0.000	0.000
23	A	34	VAL	0	0.012	0.008	11.142	0.060	0.060	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.920	0.944	7.930	-0.865	-0.865	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.021	-0.006	7.596	0.497	0.497	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.016	-0.023	2.123	-1.868	-1.432	0.907	-0.784	-0.559	-0.003
27	A	38	GLN	0	0.023	0.034	4.215	-0.630	-0.676	-0.001	-0.011	0.058	0.000
28	A	39	ASP	-1	-0.826	-0.917	6.982	0.109	0.109	0.000	0.000	0.000	0.000
29	A	40	TYR	0	-0.023	-0.010	8.627	0.000	0.000	0.000	0.000	0.000	0.000
30	A	41	PRO	0	-0.010	0.010	11.208	0.088	0.088	0.000	0.000	0.000	0.000
31	A	42	VAL	0	0.003	-0.001	10.290	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	43	LEU	0	-0.032	-0.026	13.280	0.004	0.004	0.000	0.000	0.000	0.000
33	A	44	ILE	0	0.009	0.008	11.202	0.014	0.014	0.000	0.000	0.000	0.000
34	A	45	GLN	0	0.002	0.004	14.643	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	46	SER	0	0.001	-0.015	15.413	0.048	0.048	0.000	0.000	0.000	0.000
36	A	47	ARG	1	0.851	0.909	17.089	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.006	0.002	18.476	0.022	0.022	0.000	0.000	0.000	0.000
38	A	49	TYR	0	-0.038	-0.012	18.049	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	50	ASP	-1	-0.615	-0.788	22.028	0.076	0.076	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.793	-0.883	22.364	0.065	0.065	0.000	0.000	0.000	0.000
41	A	52	ASN	0	-0.030	-0.008	22.341	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	53	LYS	1	0.849	0.934	15.610	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.830	-0.849	20.716	0.043	0.043	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.897	0.935	22.889	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.772	-0.873	25.110	0.076	0.076	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.063	-0.025	28.090	0.002	0.002	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.881	-0.926	31.118	0.069	0.069	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.782	-0.844	25.564	0.111	0.111	0.000	0.000	0.000	0.000
49	A	60	PRO	0	0.063	0.058	26.417	0.001	0.001	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.016	-0.013	24.225	0.003	0.003	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.030	0.024	25.087	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	VAL	0	-0.045	-0.029	18.677	0.009	0.009	0.000	0.000	0.000	0.000
53	A	64	THR	0	-0.029	0.022	22.126	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.039	0.004	19.783	0.011	0.011	0.000	0.000	0.000	0.000
55	A	66	PRO	0	0.063	0.030	19.790	0.027	0.027	0.000	0.000	0.000	0.000
56	A	67	LEU	0	-0.021	-0.016	18.432	0.012	0.012	0.000	0.000	0.000	0.000
57	A	68	PHE	0	-0.009	0.003	15.029	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.896	0.940	16.755	-0.147	-0.147	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.033	0.000	11.076	0.002	0.002	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.800	-0.916	13.185	0.236	0.236	0.000	0.000	0.000	0.000
61	A	72	ALA	0	0.016	0.013	10.977	0.083	0.083	0.000	0.000	0.000	0.000
62	A	73	LYS	1	0.826	0.908	7.350	-0.275	-0.275	0.000	0.000	0.000	0.000
63	A	74	GLN	0	-0.046	-0.006	10.139	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	75	GLN	0	0.010	-0.011	11.264	0.177	0.177	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.063	0.050	13.175	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.029	-0.026	15.301	0.048	0.048	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.016	0.016	15.143	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.982	0.976	18.605	-0.147	-0.147	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.028	-0.009	18.290	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.008	-0.008	22.488	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	GLN	0	-0.025	-0.001	26.261	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.014	-0.032	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	84	GLY	0	0.052	0.032	30.503	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.001	0.023	31.095	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.015	0.010	32.100	0.001	0.001	0.000	0.000	0.000	0.000
76	A	87	PHE	0	-0.020	0.010	28.547	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	PRO	0	-0.012	0.012	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.929	0.920	33.644	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.792	-0.873	35.872	0.044	0.044	0.000	0.000	0.000	0.000
80	A	91	LYS	1	0.923	0.969	32.168	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.707	-0.838	26.313	0.091	0.091	0.000	0.000	0.000	0.000
82	A	93	SER	0	-0.013	-0.012	27.860	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.000	0.013	20.532	0.010	0.010	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.833	0.936	22.522	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	96	TRP	0	-0.033	-0.029	14.991	0.013	0.013	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.024	0.027	15.161	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	120	CYS	0	-0.078	-0.002	9.703	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.045	0.006	11.305	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.947	0.969	11.383	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	101	GLY	0	0.029	0.018	10.586	0.007	0.007	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.062	-0.043	11.546	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	103	PRO	0	0.058	0.027	13.326	0.023	0.023	0.000	0.000	0.000	0.000
93	A	104	PRO	0	-0.026	-0.011	15.415	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	105	NME	0	0.031	0.038	18.855	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	118	ACE	0	-0.020	-0.022	9.947	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	119	ASN	0	-0.011	-0.013	6.946	-0.152	-0.152	0.000	0.000	0.000	0.000
97	A	121	ILE	0	-0.001	0.024	12.246	0.007	0.007	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.845	0.909	14.100	-0.124	-0.124	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.004	0.005	17.677	0.022	0.022	0.000	0.000	0.000	0.000
100	A	124	LEU	0	0.002	-0.008	20.349	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	125	VAL	0	0.005	0.015	23.248	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	ARG	1	0.760	0.836	24.837	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	127	PRO	0	0.031	0.035	28.705	0.003	0.003	0.000	0.000	0.000	0.000
104	A	128	ASN	0	0.009	0.002	32.354	0.004	0.004	0.000	0.000	0.000	0.000
105	A	129	GLU	-1	-0.752	-0.846	33.870	0.057	0.057	0.000	0.000	0.000	0.000
106	A	130	LEU	0	-0.044	0.009	30.824	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	131	LYS	1	0.884	0.937	34.044	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	132	GLY	0	0.046	0.036	32.629	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	133	THR	0	0.017	-0.017	27.040	0.004	0.004	0.000	0.000	0.000	0.000
110	A	134	PRO	0	0.024	0.008	24.959	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	135	ILE	0	0.056	0.030	25.288	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	136	GLN	0	-0.010	-0.001	27.871	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	137	PHE	0	-0.009	-0.008	30.511	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	138	ALA	0	0.028	0.018	27.975	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	139	GLU	-1	-0.866	-0.929	29.786	0.007	0.007	0.000	0.000	0.000	0.000
116	A	140	ASN	0	-0.039	-0.040	32.831	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	141	LEU	0	-0.010	0.018	28.463	0.000	0.000	0.000	0.000	0.000	0.000
118	A	142	SER	0	-0.028	0.002	33.214	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	143	TRP	0	0.038	0.000	28.448	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	LYS	1	0.934	0.989	35.616	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	145	VAL	0	-0.006	0.003	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	146	ASP	-1	-0.770	-0.835	37.264	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	147	GLY	0	0.015	0.015	37.354	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	GLY	0	-0.018	-0.006	36.499	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	149	LYS	1	0.896	0.942	31.459	0.007	0.007	0.000	0.000	0.000	0.000
126	A	150	LEU	0	0.008	0.018	29.868	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	ILE	0	0.018	-0.001	31.506	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.003	0.009	30.310	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.881	-0.938	32.289	0.015	0.015	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.016	-0.021	29.617	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.002	0.019	32.967	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	SER	0	0.005	0.014	31.382	0.003	0.003	0.000	0.000	0.000	0.000
133	A	157	PRO	0	0.038	0.019	32.864	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	PHE	0	0.010	-0.008	27.696	0.006	0.006	0.000	0.000	0.000	0.000
135	A	159	TYR	0	-0.027	-0.032	24.425	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	160	MET	0	-0.026	0.017	25.648	0.003	0.003	0.000	0.000	0.000	0.000
137	A	161	ASN	0	-0.003	-0.027	20.285	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	162	ILE	0	0.004	0.009	21.719	0.001	0.001	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.013	0.005	19.035	0.005	0.005	0.000	0.000	0.000	0.000
140	A	164	GLU	-1	-0.857	-0.919	19.466	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	165	LEU	0	-0.016	-0.006	22.157	0.010	0.010	0.000	0.000	0.000	0.000
142	A	166	THR	0	0.003	0.006	25.195	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	167	PHE	0	0.022	-0.001	27.766	0.006	0.006	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.025	0.019	31.110	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	169	GLY	0	-0.027	0.003	30.830	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	170	LYS	1	0.926	0.980	28.493	0.044	0.044	0.000	0.000	0.000	0.000
147	A	171	SER	0	0.027	0.001	23.169	0.009	0.009	0.000	0.000	0.000	0.000
148	A	172	ILE	0	-0.030	-0.002	24.893	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	173	PRO	0	0.015	0.021	20.703	0.002	0.002	0.000	0.000	0.000	0.000
150	A	174	SER	0	0.031	0.003	18.418	0.013	0.013	0.000	0.000	0.000	0.000
151	A	175	HIS	1	0.867	0.921	20.681	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	176	TYR	0	-0.039	0.004	21.363	0.000	0.000	0.000	0.000	0.000	0.000
153	A	177	ILE	0	0.015	0.014	23.521	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	178	PRO	0	0.004	0.010	27.262	0.006	0.006	0.000	0.000	0.000	0.000
155	A	179	PRO	0	-0.009	0.003	28.177	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	180	LYS	1	0.844	0.921	31.042	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	181	SER	0	-0.001	0.018	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	182	THR	0	0.031	0.005	32.590	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	183	TRP	0	-0.025	-0.030	26.136	0.007	0.007	0.000	0.000	0.000	0.000
160	A	184	ALA	0	0.044	0.047	30.076	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	185	PHE	0	0.010	0.007	24.395	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.833	-0.921	28.008	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.025	0.027	28.673	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	188	PRO	0	0.005	0.005	28.941	0.000	0.000	0.000	0.000	0.000	0.000
165	A	189	LYS	1	0.916	0.941	31.372	0.035	0.035	0.000	0.000	0.000	0.000
166	A	190	GLY	0	0.029	0.035	34.985	0.003	0.003	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.017	-0.039	31.428	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.037	0.030	36.126	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	GLY	0	0.031	0.026	39.466	0.002	0.002	0.000	0.000	0.000	0.000
170	A	194	ALA	0	-0.040	0.016	35.720	0.001	0.001	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.972	0.948	37.798	0.013	0.013	0.000	0.000	0.000	0.000
172	A	196	ASN	0	0.077	0.059	34.711	0.003	0.003	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.048	0.022	30.554	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	198	SER	0	-0.023	-0.008	29.183	0.003	0.003	0.000	0.000	0.000	0.000
175	A	199	TRP	0	-0.037	-0.026	26.362	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.887	0.944	22.306	0.019	0.019	0.000	0.000	0.000	0.000
177	A	201	ILE	0	-0.029	-0.016	23.227	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	202	ILE	0	0.007	0.015	16.831	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	203	ASN	0	0.051	0.024	20.121	0.019	0.019	0.000	0.000	0.000	0.000
180	A	204	ASP	-1	-0.657	-0.810	19.910	0.114	0.114	0.000	0.000	0.000	0.000
181	A	205	GLN	0	0.027	0.021	18.700	0.010	0.010	0.000	0.000	0.000	0.000
182	A	206	GLY	0	0.049	0.036	15.510	0.024	0.024	0.000	0.000	0.000	0.000
183	A	207	GLY	0	0.031	0.033	15.488	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	208	LEU	0	0.002	0.006	17.697	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	ASP	-1	-0.710	-0.815	19.916	0.033	0.033	0.000	0.000	0.000	0.000
186	A	210	ARG	1	0.903	0.954	23.618	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	211	LEU	0	-0.021	-0.011	26.421	0.002	0.002	0.000	0.000	0.000	0.000
188	A	212	TYR	0	-0.050	-0.022	27.878	0.001	0.001	0.000	0.000	0.000	0.000
189	A	213	SER	0	-0.003	-0.018	30.491	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	214	LYS	1	0.826	0.913	33.240	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	215	ASN	0	-0.012	-0.009	35.640	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	216	VAL	0	-0.018	-0.011	35.987	0.002	0.002	0.000	0.000	0.000	0.000
193	A	217	THR	0	-0.044	-0.040	38.387	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	218	NME	0	0.006	0.015	40.948	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2002	HOH	0	-0.020	-0.020	10.115	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	2004	HOH	0	-0.017	-0.013	7.660	0.039	0.039	0.000	0.000	0.000	0.000
197	A	2005	HOH	0	0.008	0.011	6.806	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	2006	HOH	0	-0.054	-0.060	9.207	0.059	0.059	0.000	0.000	0.000	0.000
199	A	2008	HOH	0	-0.036	-0.054	14.680	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	2009	HOH	0	-0.034	-0.037	11.996	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	2010	HOH	0	0.026	0.012	16.830	0.001	0.001	0.000	0.000	0.000	0.000
202	A	2011	HOH	0	0.008	-0.014	14.405	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	2013	HOH	0	0.027	0.023	9.422	-0.062	-0.062	0.000	0.000	0.000	0.000
204	A	2014	HOH	0	-0.066	-0.046	11.565	0.035	0.035	0.000	0.000	0.000	0.000
205	A	2015	HOH	0	-0.034	-0.021	14.703	0.001	0.001	0.000	0.000	0.000	0.000
206	A	2016	HOH	0	0.010	-0.002	9.429	0.030	0.030	0.000	0.000	0.000	0.000
207	A	2017	HOH	0	-0.020	-0.026	13.669	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	2019	HOH	0	0.036	0.014	16.653	0.011	0.011	0.000	0.000	0.000	0.000
209	A	2020	HOH	0	-0.020	-0.025	16.554	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	2021	HOH	0	-0.001	-0.006	20.964	0.003	0.003	0.000	0.000	0.000	0.000
211	A	2025	HOH	0	0.013	0.014	19.539	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	2026	HOH	0	-0.030	-0.030	23.267	0.005	0.005	0.000	0.000	0.000	0.000
213	A	2029	HOH	0	-0.023	-0.027	32.586	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	2031	HOH	0	0.013	0.003	31.432	0.002	0.002	0.000	0.000	0.000	0.000
215	A	2032	HOH	0	0.036	0.025	31.107	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2034	HOH	0	-0.060	-0.040	29.620	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	2036	HOH	0	0.044	0.068	26.833	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2038	HOH	0	-0.125	-0.147	26.948	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	2043	HOH	0	0.013	-0.001	14.421	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	2045	HOH	0	0.015	0.022	14.496	0.028	0.028	0.000	0.000	0.000	0.000
221	A	2047	HOH	0	-0.031	-0.026	15.765	0.005	0.005	0.000	0.000	0.000	0.000
222	A	2055	HOH	0	-0.004	-0.017	14.481	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	2057	HOH	0	-0.008	-0.002	17.266	0.016	0.016	0.000	0.000	0.000	0.000
224	A	2059	HOH	0	0.002	0.001	21.175	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	2061	HOH	0	-0.009	-0.010	24.376	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	2064	HOH	0	-0.024	-0.025	27.124	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	2065	HOH	0	-0.028	-0.027	27.955	0.000	0.000	0.000	0.000	0.000	0.000
228	A	2066	HOH	0	-0.032	-0.030	27.423	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	2067	HOH	0	-0.027	-0.032	26.758	0.003	0.003	0.000	0.000	0.000	0.000
230	A	2068	HOH	0	-0.017	-0.050	23.431	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	2069	HOH	0	0.000	-0.002	27.370	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2070	HOH	0	-0.040	-0.042	29.289	0.000	0.000	0.000	0.000	0.000	0.000
233	A	2073	HOH	0	-0.091	-0.086	27.969	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	2074	HOH	0	-0.050	-0.028	26.858	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	2075	HOH	0	0.045	0.024	23.888	0.003	0.003	0.000	0.000	0.000	0.000
236	A	2076	HOH	0	0.019	0.012	29.812	0.002	0.002	0.000	0.000	0.000	0.000
237	A	2077	HOH	0	-0.058	-0.048	30.975	0.000	0.000	0.000	0.000	0.000	0.000
238	A	2082	HOH	0	0.035	0.024	29.262	0.002	0.002	0.000	0.000	0.000	0.000
239	A	2083	HOH	0	-0.035	-0.031	30.053	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2084	HOH	0	-0.015	-0.020	25.706	0.002	0.002	0.000	0.000	0.000	0.000
241	A	2087	HOH	0	0.022	0.018	24.563	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2088	HOH	0	-0.010	-0.027	23.194	0.003	0.003	0.000	0.000	0.000	0.000
243	A	2089	HOH	0	-0.025	-0.021	24.098	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	2090	HOH	0	-0.028	-0.029	22.953	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	2095	HOH	0	-0.021	-0.023	22.524	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2097	HOH	0	0.037	0.024	20.845	0.007	0.007	0.000	0.000	0.000	0.000
247	A	2098	HOH	0	0.041	0.026	20.888	0.008	0.008	0.000	0.000	0.000	0.000
248	A	2100	HOH	0	0.030	0.014	16.332	0.019	0.019	0.000	0.000	0.000	0.000
249	A	2102	HOH	0	-0.062	-0.064	20.560	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	2103	HOH	0	-0.016	-0.012	18.177	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	2108	HOH	0	0.005	0.014	20.850	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	2109	HOH	0	0.047	0.038	19.805	0.011	0.011	0.000	0.000	0.000	0.000
253	A	2112	HOH	0	0.038	0.021	29.841	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2114	HOH	0	-0.021	-0.025	31.852	0.001	0.001	0.000	0.000	0.000	0.000
255	A	2116	HOH	0	-0.022	-0.018	33.366	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	2117	HOH	0	0.037	0.024	33.614	0.001	0.001	0.000	0.000	0.000	0.000
257	A	2118	HOH	0	-0.036	-0.052	32.259	0.002	0.002	0.000	0.000	0.000	0.000
258	A	2122	HOH	0	0.007	0.017	30.869	0.002	0.002	0.000	0.000	0.000	0.000
259	A	2126	HOH	0	0.032	0.020	38.537	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2127	HOH	0	-0.030	-0.023	37.826	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	2128	HOH	0	-0.009	0.001	37.711	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	2130	HOH	0	-0.006	-0.005	34.635	0.002	0.002	0.000	0.000	0.000	0.000
263	A	2132	HOH	0	-0.032	-0.029	36.556	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	2133	HOH	0	-0.032	-0.032	36.837	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2134	HOH	0	-0.028	-0.015	37.219	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	2135	HOH	0	-0.008	-0.004	34.333	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2136	HOH	0	-0.042	-0.047	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	2137	HOH	0	0.004	0.022	29.381	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	2138	HOH	0	-0.029	-0.024	24.501	0.004	0.004	0.000	0.000	0.000	0.000
270	A	2139	HOH	0	0.002	-0.010	30.673	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	2140	HOH	0	0.118	0.125	28.150	0.004	0.004	0.000	0.000	0.000	0.000
272	A	2141	HOH	0	-0.152	-0.139	26.109	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	2144	HOH	0	0.015	0.012	7.744	0.060	0.060	0.000	0.000	0.000	0.000
274	A	2146	HOH	0	0.012	-0.010	11.514	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	2149	HOH	0	-0.033	-0.031	30.179	0.001	0.001	0.000	0.000	0.000	0.000
276	A	2150	HOH	0	-0.006	-0.005	28.350	0.002	0.002	0.000	0.000	0.000	0.000
277	A	2151	HOH	0	-0.006	0.005	31.725	0.001	0.001	0.000	0.000	0.000	0.000
278	A	2152	HOH	0	-0.047	-0.042	39.692	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	2153	HOH	0	-0.017	-0.011	30.856	0.002	0.002	0.000	0.000	0.000	0.000
280	A	2154	HOH	0	-0.047	-0.050	34.723	0.000	0.000	0.000	0.000	0.000	0.000
281	A	2156	HOH	0	0.017	0.036	29.190	0.003	0.003	0.000	0.000	0.000	0.000
282	A	2158	HOH	0	-0.042	-0.036	28.147	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	2160	HOH	0	-0.001	0.006	31.638	0.000	0.000	0.000	0.000	0.000	0.000
284	A	2161	HOH	0	-0.003	-0.008	31.850	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2162	HOH	0	0.013	0.011	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	2163	HOH	0	0.013	0.002	37.557	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	2164	HOH	0	0.027	0.036	39.057	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	2165	HOH	0	0.002	0.004	37.677	0.001	0.001	0.000	0.000	0.000	0.000
289	A	2168	HOH	0	0.011	-0.001	40.724	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2170	HOH	0	-0.013	-0.010	41.272	0.000	0.000	0.000	0.000	0.000	0.000
291	A	2171	HOH	0	-0.069	-0.086	41.246	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2172	HOH	0	0.027	0.018	38.803	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2173	HOH	0	-0.025	-0.020	35.104	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	2174	HOH	0	0.010	0.012	32.001	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	2175	HOH	0	-0.004	-0.003	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2176	HOH	0	0.001	0.033	29.088	0.002	0.002	0.000	0.000	0.000	0.000
297	A	2177	HOH	0	-0.043	-0.032	35.782	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2179	HOH	0	-0.010	-0.020	36.596	0.001	0.001	0.000	0.000	0.000	0.000
299	A	2180	HOH	0	-0.041	-0.027	37.787	0.000	0.000	0.000	0.000	0.000	0.000
300	A	2181	HOH	0	0.019	0.015	23.165	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	2183	HOH	0	-0.037	-0.029	16.619	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	2184	HOH	0	-0.017	-0.009	24.556	0.003	0.003	0.000	0.000	0.000	0.000
303	A	2185	HOH	0	0.066	0.045	21.364	0.003	0.003	0.000	0.000	0.000	0.000
304	A	2186	HOH	0	-0.054	-0.053	21.606	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2187	HOH	0	-0.025	-0.019	30.703	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2188	HOH	0	-0.037	-0.031	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	2189	HOH	0	-0.034	-0.026	29.418	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	2190	HOH	0	-0.007	-0.018	22.674	0.002	0.002	0.000	0.000	0.000	0.000
309	A	2191	HOH	0	-0.004	-0.008	17.965	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	2192	HOH	0	0.054	0.068	18.479	0.003	0.003	0.000	0.000	0.000	0.000
311	A	2193	HOH	0	-0.025	-0.017	17.745	0.004	0.004	0.000	0.000	0.000	0.000
312	A	2194	HOH	0	-0.003	-0.002	17.252	0.009	0.009	0.000	0.000	0.000	0.000
313	A	2195	HOH	0	0.003	0.014	24.048	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	2197	HOH	0	0.006	0.007	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2198	HOH	0	-0.008	-0.013	32.828	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	2199	HOH	0	-0.021	-0.024	24.709	0.003	0.003	0.000	0.000	0.000	0.000
317	A	2201	HOH	0	-0.023	-0.017	29.687	0.000	0.000	0.000	0.000	0.000	0.000
318	A	2202	HOH	0	-0.057	-0.057	27.588	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	2204	HOH	0	-0.025	-0.034	26.225	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	2205	HOH	0	-0.030	-0.026	37.807	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2206	HOH	0	-0.048	-0.046	42.019	0.001	0.001	0.000	0.000	0.000	0.000
322	A	2207	HOH	0	0.006	0.000	37.631	0.001	0.001	0.000	0.000	0.000	0.000
323	A	2208	HOH	0	0.007	-0.002	27.495	0.001	0.001	0.000	0.000	0.000	0.000
324	A	2209	HOH	0	0.026	0.035	26.993	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2210	HOH	0	0.000	-0.006	26.338	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2211	HOH	0	0.001	-0.008	24.086	0.003	0.003	0.000	0.000	0.000	0.000
327	A	2213	HOH	0	-0.025	-0.020	21.578	0.002	0.002	0.000	0.000	0.000	0.000
328	A	2215	HOH	0	-0.005	-0.007	22.674	0.003	0.003	0.000	0.000	0.000	0.000
329	A	2216	HOH	0	0.019	0.000	25.003	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2217	HOH	0	-0.042	-0.033	24.759	0.003	0.003	0.000	0.000	0.000	0.000
331	A	2218	HOH	0	-0.026	-0.017	16.457	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	2219	HOH	0	-0.051	-0.033	15.379	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	2220	HOH	0	-0.028	-0.020	23.894	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	2221	HOH	0	-0.029	-0.030	15.572	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	2223	HOH	0	-0.026	-0.014	19.900	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2226	HOH	0	-0.044	-0.027	21.827	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	2227	HOH	0	-0.031	-0.022	27.165	0.000	0.000	0.000	0.000	0.000	0.000
338	A	2228	HOH	0	-0.033	-0.029	32.809	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2229	HOH	0	0.040	0.022	34.126	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2231	HOH	0	0.033	0.020	39.615	-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:12:ACE)