FMO DATABASE

FMODB ID: XVK91

Calculation Name: 4C5B-B-Xray34

Preferred Name: D-alanylalanine synthetase

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-diphosphate

ligand 3-letter code: ADP

PDB ID: 4C5B

Chain ID: B

ChEMBL ID: CHEMBL1956

UniProt ID: P07862

Base Structure: X-ray

Registration Date: 2018-09-07

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	336
LigandCharge	DAL=-1,MG2=2,CO3=-2,ADP=-3
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4427820.317602
FMO2-HF: Nuclear repulsion	4306204.557137
FMO2-HF: Total energy	-121615.760465
FMO2-MP2: Total energy	-121963.062042

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(B:0:ACE)

Summations of interaction energy for fragment #1(B:0: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.
-0.536	0.294	-0.011	-0.356	-0.464	-0.001

Interaction energy analysis for fragmet #1(B:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.022

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	B	2	THR	0	0.011	0.023	3.863	0.670	1.500	-0.011	-0.356	-0.464	-0.001
4	B	3	ASP	-1	-0.897	-0.942	7.053	-0.406	-0.406	0.000	0.000	0.000	0.000
5	B	4	LYS	1	0.903	0.971	9.602	0.428	0.428	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.007	-0.009	11.960	0.085	0.085	0.000	0.000	0.000	0.000
7	B	6	ALA	0	0.006	0.001	15.459	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	7	VAL	0	0.001	-0.012	18.625	0.018	0.018	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.019	-0.007	21.845	0.002	0.002	0.000	0.000	0.000	0.000
10	B	9	LEU	0	-0.006	-0.001	24.594	0.006	0.006	0.000	0.000	0.000	0.000
11	B	10	GLY	0	0.049	0.012	27.853	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	11	GLY	0	0.006	0.000	30.774	0.006	0.006	0.000	0.000	0.000	0.000
13	B	12	THR	0	-0.033	-0.046	31.993	0.000	0.000	0.000	0.000	0.000	0.000
14	B	13	SER	0	0.030	0.016	35.545	0.004	0.004	0.000	0.000	0.000	0.000
15	B	14	ALA	0	0.024	0.009	37.526	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	15	GLU	-1	-0.840	-0.892	36.680	-0.048	-0.048	0.000	0.000	0.000	0.000
17	B	16	ARG	1	0.806	0.905	32.204	0.074	0.074	0.000	0.000	0.000	0.000
18	B	17	GLU	-1	-0.900	-0.967	34.524	-0.071	-0.071	0.000	0.000	0.000	0.000
19	B	18	VAL	0	-0.018	0.002	35.177	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	19	SER	0	0.018	0.003	30.538	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	20	LEU	0	-0.003	-0.003	30.603	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	21	ASN	0	-0.014	-0.011	30.640	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	22	SER	0	-0.037	-0.034	30.204	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	23	GLY	0	0.053	0.012	26.828	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	24	ALA	0	-0.039	-0.009	26.042	-0.014	-0.014	0.000	0.000	0.000	0.000
26	B	25	ALA	0	0.000	0.003	26.867	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	26	VAL	0	0.003	-0.009	23.121	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	27	LEU	0	-0.013	0.006	20.656	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	28	ALA	0	-0.012	-0.006	21.774	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	29	GLY	0	0.042	0.020	22.930	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	30	LEU	0	0.013	0.015	18.657	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	31	ARG	1	0.859	0.931	18.086	0.251	0.251	0.000	0.000	0.000	0.000
33	B	32	GLU	-1	-0.997	-0.982	18.734	-0.149	-0.149	0.000	0.000	0.000	0.000
34	B	33	GLY	0	-0.014	-0.006	19.217	0.008	0.008	0.000	0.000	0.000	0.000
35	B	34	GLY	0	-0.063	-0.029	15.565	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	35	ILE	0	-0.011	-0.006	13.741	-0.069	-0.069	0.000	0.000	0.000	0.000
37	B	36	ASP	-1	-0.860	-0.927	11.601	-0.664	-0.664	0.000	0.000	0.000	0.000
38	B	37	ALA	0	0.003	0.007	13.779	0.006	0.006	0.000	0.000	0.000	0.000
39	B	38	TYR	0	-0.095	-0.063	14.064	0.044	0.044	0.000	0.000	0.000	0.000
40	B	39	PRO	0	-0.014	0.012	19.111	0.010	0.010	0.000	0.000	0.000	0.000
41	B	40	VAL	0	-0.005	-0.010	20.499	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	41	ASP	-1	-0.638	-0.807	23.539	-0.082	-0.082	0.000	0.000	0.000	0.000
43	B	42	PRO	0	-0.015	-0.017	26.787	0.002	0.002	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.860	0.949	28.114	0.072	0.072	0.000	0.000	0.000	0.000
45	B	44	GLU	-1	-1.019	-1.007	28.447	-0.101	-0.101	0.000	0.000	0.000	0.000
46	B	45	VAL	0	-0.043	-0.020	23.137	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	46	ASP	-1	-0.811	-0.901	26.050	-0.069	-0.069	0.000	0.000	0.000	0.000
48	B	47	VAL	0	0.051	0.011	23.871	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	48	THR	0	-0.043	-0.039	23.188	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	49	GLN	0	-0.021	-0.010	21.722	0.002	0.002	0.000	0.000	0.000	0.000
51	B	50	LEU	0	0.022	0.005	18.725	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	51	LYS	1	0.937	0.970	15.335	0.008	0.008	0.000	0.000	0.000	0.000
53	B	52	SER	0	-0.001	-0.011	15.347	-0.016	-0.016	0.000	0.000	0.000	0.000
54	B	53	MET	0	-0.079	-0.006	16.596	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	54	GLY	0	-0.031	-0.018	12.656	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.047	-0.019	11.811	-0.082	-0.082	0.000	0.000	0.000	0.000
57	B	56	GLN	0	0.007	-0.003	9.439	-0.076	-0.076	0.000	0.000	0.000	0.000
58	B	57	LYS	1	0.945	0.993	12.773	0.167	0.167	0.000	0.000	0.000	0.000
59	B	58	VAL	0	-0.015	-0.006	15.841	-0.031	-0.031	0.000	0.000	0.000	0.000
60	B	59	PHE	0	0.019	-0.004	19.271	0.015	0.015	0.000	0.000	0.000	0.000
61	B	60	ILE	0	-0.032	-0.023	21.656	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	61	ALA	0	-0.004	0.006	25.117	0.004	0.004	0.000	0.000	0.000	0.000
63	B	62	LEU	0	-0.023	0.015	27.548	0.002	0.002	0.000	0.000	0.000	0.000
64	B	63	HIS	0	0.065	0.048	30.025	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	64	GLY	0	0.098	0.061	33.577	0.000	0.000	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.853	0.898	34.413	0.032	0.032	0.000	0.000	0.000	0.000
67	B	66	GLY	0	-0.022	0.000	33.261	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	67	GLY	0	-0.030	-0.018	29.907	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	68	GLU	-1	-0.787	-0.896	29.845	-0.052	-0.052	0.000	0.000	0.000	0.000
70	B	69	ASP	-1	-0.832	-0.908	32.386	-0.035	-0.035	0.000	0.000	0.000	0.000
71	B	70	GLY	0	0.047	0.012	31.253	0.004	0.004	0.000	0.000	0.000	0.000
72	B	71	THR	0	-0.058	-0.041	30.850	0.002	0.002	0.000	0.000	0.000	0.000
73	B	72	LEU	0	-0.013	-0.002	25.350	0.000	0.000	0.000	0.000	0.000	0.000
74	B	73	GLN	0	0.042	0.022	26.270	0.000	0.000	0.000	0.000	0.000	0.000
75	B	74	GLY	0	0.029	0.021	26.170	0.003	0.003	0.000	0.000	0.000	0.000
76	B	75	MET	0	-0.045	-0.014	23.836	0.003	0.003	0.000	0.000	0.000	0.000
77	B	76	LEU	0	-0.009	-0.011	21.236	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	77	GLU	-1	-0.847	-0.908	21.847	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	78	LEU	0	-0.046	-0.025	22.991	0.008	0.008	0.000	0.000	0.000	0.000
80	B	79	MET	0	-0.114	-0.040	19.878	0.004	0.004	0.000	0.000	0.000	0.000
81	B	80	GLY	0	0.000	0.006	18.878	0.000	0.000	0.000	0.000	0.000	0.000
82	B	81	LEU	0	-0.074	-0.039	15.600	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	82	PRO	0	0.056	0.034	15.607	0.001	0.001	0.000	0.000	0.000	0.000
84	B	83	TYR	0	-0.076	-0.068	18.646	-0.027	-0.027	0.000	0.000	0.000	0.000
85	B	84	THR	0	0.011	0.025	21.103	0.008	0.008	0.000	0.000	0.000	0.000
86	B	85	GLY	0	-0.012	-0.004	23.276	0.002	0.002	0.000	0.000	0.000	0.000
87	B	86	SER	0	0.035	0.010	26.534	0.006	0.006	0.000	0.000	0.000	0.000
88	B	87	GLY	0	0.115	0.067	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	88	VAL	0	0.004	-0.005	28.901	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	89	MET	0	-0.006	0.015	31.146	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	90	ALA	0	0.079	0.036	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	91	SER	0	-0.046	-0.026	30.613	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	92	ALA	0	-0.007	0.007	33.442	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	93	LEU	0	-0.021	-0.025	36.174	0.000	0.000	0.000	0.000	0.000	0.000
95	B	94	SER	0	-0.012	-0.015	35.954	0.001	0.001	0.000	0.000	0.000	0.000
96	B	95	MET	0	-0.013	0.020	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	96	ASP	-1	-0.811	-0.881	38.652	-0.020	-0.020	0.000	0.000	0.000	0.000
98	B	97	LYS	1	0.977	0.989	41.889	0.032	0.032	0.000	0.000	0.000	0.000
99	B	98	LEU	0	-0.032	-0.005	44.296	0.001	0.001	0.000	0.000	0.000	0.000
100	B	99	ARG	1	0.795	0.861	43.358	0.017	0.017	0.000	0.000	0.000	0.000
101	B	100	SER	0	0.013	0.015	41.482	0.001	0.001	0.000	0.000	0.000	0.000
102	B	101	LYS	1	0.836	0.925	43.537	0.018	0.018	0.000	0.000	0.000	0.000
103	B	102	LEU	0	-0.032	-0.011	47.209	0.001	0.001	0.000	0.000	0.000	0.000
104	B	103	LEU	0	0.012	0.012	41.647	0.002	0.002	0.000	0.000	0.000	0.000
105	B	104	TRP	0	-0.013	-0.015	41.024	0.001	0.001	0.000	0.000	0.000	0.000
106	B	105	GLN	0	0.003	0.004	46.322	0.001	0.001	0.000	0.000	0.000	0.000
107	B	106	GLY	0	-0.032	-0.013	48.883	0.001	0.001	0.000	0.000	0.000	0.000
108	B	107	ALA	0	-0.023	-0.006	45.693	0.001	0.001	0.000	0.000	0.000	0.000
109	B	108	GLY	0	-0.054	-0.021	47.764	0.000	0.000	0.000	0.000	0.000	0.000
110	B	109	LEU	0	-0.070	-0.030	44.503	0.000	0.000	0.000	0.000	0.000	0.000
111	B	110	PRO	0	-0.007	0.013	48.486	0.000	0.000	0.000	0.000	0.000	0.000
112	B	111	VAL	0	0.040	0.009	48.209	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	112	ALA	0	0.034	0.024	50.829	0.001	0.001	0.000	0.000	0.000	0.000
114	B	113	PRO	0	0.001	-0.011	53.292	0.000	0.000	0.000	0.000	0.000	0.000
115	B	114	TRP	0	-0.034	-0.026	51.896	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	115	VAL	0	0.055	0.043	55.206	0.001	0.001	0.000	0.000	0.000	0.000
117	B	116	ALA	0	-0.035	-0.019	51.853	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	117	LEU	0	-0.009	0.007	53.323	0.001	0.001	0.000	0.000	0.000	0.000
119	B	118	THR	0	0.020	0.008	51.986	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	119	ARG	1	0.902	0.936	50.985	0.021	0.021	0.000	0.000	0.000	0.000
121	B	120	ALA	0	-0.008	-0.005	53.890	0.000	0.000	0.000	0.000	0.000	0.000
122	B	121	GLU	-1	-0.930	-0.969	56.212	-0.012	-0.012	0.000	0.000	0.000	0.000
123	B	122	PHE	0	-0.016	-0.008	56.587	0.000	0.000	0.000	0.000	0.000	0.000
124	B	123	GLU	-1	-0.918	-0.957	55.691	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	124	LYS	1	0.876	0.957	59.444	0.010	0.010	0.000	0.000	0.000	0.000
126	B	125	GLY	0	-0.005	0.010	61.735	0.000	0.000	0.000	0.000	0.000	0.000
127	B	126	LEU	0	-0.031	-0.016	59.816	0.000	0.000	0.000	0.000	0.000	0.000
128	B	127	SER	0	-0.027	-0.015	63.670	0.001	0.001	0.000	0.000	0.000	0.000
129	B	128	ASP	-1	-0.819	-0.926	66.016	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	129	LYS	1	0.865	0.938	62.037	0.009	0.009	0.000	0.000	0.000	0.000
131	B	130	GLN	0	0.046	0.008	59.451	0.000	0.000	0.000	0.000	0.000	0.000
132	B	131	LEU	0	0.046	0.031	62.894	0.000	0.000	0.000	0.000	0.000	0.000
133	B	132	ALA	0	-0.018	-0.003	65.113	0.000	0.000	0.000	0.000	0.000	0.000
134	B	133	GLU	-1	-0.945	-0.985	59.238	-0.010	-0.010	0.000	0.000	0.000	0.000
135	B	134	ILE	0	0.019	0.005	59.714	0.000	0.000	0.000	0.000	0.000	0.000
136	B	135	SER	0	-0.001	0.008	61.964	0.000	0.000	0.000	0.000	0.000	0.000
137	B	136	ALA	0	-0.036	-0.014	63.504	0.000	0.000	0.000	0.000	0.000	0.000
138	B	137	LEU	0	-0.077	-0.029	57.936	0.000	0.000	0.000	0.000	0.000	0.000
139	B	138	GLY	0	-0.026	0.006	61.566	0.000	0.000	0.000	0.000	0.000	0.000
140	B	139	LEU	0	-0.046	-0.012	62.207	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	140	PRO	0	-0.039	-0.045	59.344	0.000	0.000	0.000	0.000	0.000	0.000
142	B	141	VAL	0	0.021	0.019	57.374	0.000	0.000	0.000	0.000	0.000	0.000
143	B	142	ILE	0	-0.039	-0.013	50.770	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	143	VAL	0	0.000	0.006	53.188	0.001	0.001	0.000	0.000	0.000	0.000
145	B	144	LYS	1	0.941	0.964	47.252	0.022	0.022	0.000	0.000	0.000	0.000
146	B	145	PRO	0	0.063	0.036	45.894	0.002	0.002	0.000	0.000	0.000	0.000
147	B	146	SER	0	-0.037	-0.018	45.445	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	147	ARG	1	0.802	0.885	41.006	0.023	0.023	0.000	0.000	0.000	0.000
149	B	148	GLU	-1	-0.863	-0.944	41.090	-0.041	-0.041	0.000	0.000	0.000	0.000
150	B	149	GLY	0	0.083	0.044	39.772	0.001	0.001	0.000	0.000	0.000	0.000
151	B	150	SER	0	-0.064	-0.058	39.053	0.000	0.000	0.000	0.000	0.000	0.000
152	B	151	SER	0	-0.081	-0.060	41.652	0.000	0.000	0.000	0.000	0.000	0.000
153	B	152	VAL	0	0.015	0.024	42.666	0.002	0.002	0.000	0.000	0.000	0.000
154	B	153	GLY	0	0.020	0.006	45.577	0.001	0.001	0.000	0.000	0.000	0.000
155	B	154	MET	0	-0.045	-0.012	47.635	0.002	0.002	0.000	0.000	0.000	0.000
156	B	155	SER	0	-0.017	-0.008	50.444	0.000	0.000	0.000	0.000	0.000	0.000
157	B	156	LYS	1	0.937	0.988	54.026	0.021	0.021	0.000	0.000	0.000	0.000
158	B	157	VAL	0	0.006	0.008	56.526	0.000	0.000	0.000	0.000	0.000	0.000
159	B	158	VAL	0	-0.013	-0.027	59.750	0.000	0.000	0.000	0.000	0.000	0.000
160	B	159	ALA	0	0.009	0.002	62.852	0.001	0.001	0.000	0.000	0.000	0.000
161	B	160	GLU	-1	-0.870	-0.937	64.209	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	161	ASN	0	-0.060	-0.037	65.049	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	162	ALA	0	0.024	0.021	62.142	0.000	0.000	0.000	0.000	0.000	0.000
164	B	163	LEU	0	0.016	0.012	58.629	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	164	GLN	0	0.036	-0.004	59.570	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	165	ASP	-1	-0.904	-0.946	59.544	-0.019	-0.019	0.000	0.000	0.000	0.000
167	B	166	ALA	0	0.011	0.011	56.268	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	167	LEU	0	-0.016	-0.007	55.065	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	168	ARG	1	0.939	0.970	54.891	0.018	0.018	0.000	0.000	0.000	0.000
170	B	169	LEU	0	0.003	0.012	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	170	ALA	0	0.041	0.019	50.713	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	171	PHE	0	0.004	-0.015	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	172	GLN	0	-0.143	-0.061	50.330	0.001	0.001	0.000	0.000	0.000	0.000
174	B	173	HIS	0	-0.020	-0.007	45.499	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	174	ASP	-1	-0.771	-0.869	45.134	-0.027	-0.027	0.000	0.000	0.000	0.000
176	B	175	GLU	-1	-0.870	-0.944	46.598	-0.022	-0.022	0.000	0.000	0.000	0.000
177	B	176	GLU	-1	-0.892	-0.947	46.994	-0.015	-0.015	0.000	0.000	0.000	0.000
178	B	177	VAL	0	-0.009	0.001	48.472	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	178	LEU	0	-0.022	-0.013	47.938	0.001	0.001	0.000	0.000	0.000	0.000
180	B	179	ILE	0	0.001	0.001	51.754	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	180	GLU	-1	-0.812	-0.927	50.356	-0.019	-0.019	0.000	0.000	0.000	0.000
182	B	181	LYS	1	0.865	0.911	54.549	0.014	0.014	0.000	0.000	0.000	0.000
183	B	182	TRP	0	0.011	-0.005	54.203	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	183	LEU	0	-0.003	-0.004	51.463	0.001	0.001	0.000	0.000	0.000	0.000
185	B	184	SER	0	-0.055	-0.040	55.201	0.000	0.000	0.000	0.000	0.000	0.000
186	B	185	GLY	0	-0.010	0.030	52.665	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	186	PRO	0	-0.023	-0.037	51.071	0.001	0.001	0.000	0.000	0.000	0.000
188	B	187	GLU	-1	-0.877	-0.937	46.389	-0.028	-0.028	0.000	0.000	0.000	0.000
189	B	188	PHE	0	0.000	-0.020	45.039	0.000	0.000	0.000	0.000	0.000	0.000
190	B	189	THR	0	0.011	0.001	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	190	VAL	0	0.006	0.002	38.261	0.000	0.000	0.000	0.000	0.000	0.000
192	B	191	ALA	0	0.008	0.012	33.803	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	192	ILE	0	-0.013	-0.001	32.227	0.003	0.003	0.000	0.000	0.000	0.000
194	B	193	LEU	0	0.012	-0.003	26.421	-0.006	-0.006	0.000	0.000	0.000	0.000
195	B	194	GLY	0	0.008	-0.009	27.963	0.003	0.003	0.000	0.000	0.000	0.000
196	B	195	GLU	-1	-0.998	-0.999	28.553	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	196	GLU	-1	-0.987	-0.981	31.134	-0.030	-0.030	0.000	0.000	0.000	0.000
198	B	197	ILE	0	-0.031	-0.018	32.874	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	198	LEU	0	-0.020	-0.011	31.959	0.000	0.000	0.000	0.000	0.000	0.000
200	B	199	PRO	0	-0.024	-0.021	36.162	0.002	0.002	0.000	0.000	0.000	0.000
201	B	200	SER	0	-0.040	-0.034	39.296	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	201	ILE	0	-0.046	-0.022	38.421	0.000	0.000	0.000	0.000	0.000	0.000
203	B	202	ARG	1	0.880	0.944	42.722	0.025	0.025	0.000	0.000	0.000	0.000
204	B	203	ILE	0	0.005	-0.008	42.766	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	204	GLN	0	-0.039	-0.026	46.583	0.002	0.002	0.000	0.000	0.000	0.000
206	B	205	PRO	0	0.027	0.012	48.468	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	206	SER	0	0.019	0.021	50.211	0.001	0.001	0.000	0.000	0.000	0.000
208	B	207	GLY	0	0.032	0.024	52.553	0.001	0.001	0.000	0.000	0.000	0.000
209	B	208	THR	0	-0.063	-0.046	54.395	0.001	0.001	0.000	0.000	0.000	0.000
210	B	209	PHE	0	0.023	-0.005	49.146	0.001	0.001	0.000	0.000	0.000	0.000
211	B	210	TYR	0	0.079	0.047	41.660	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	211	ASP	-1	-0.849	-0.908	46.617	-0.034	-0.034	0.000	0.000	0.000	0.000
213	B	212	TYR	0	0.062	0.007	40.412	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	213	GLU	-1	-0.933	-0.965	44.550	-0.037	-0.037	0.000	0.000	0.000	0.000
215	B	214	ALA	0	-0.001	-0.006	46.098	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	215	LYS	1	0.839	0.932	41.742	0.037	0.037	0.000	0.000	0.000	0.000
217	B	216	TYR	0	-0.079	-0.084	38.303	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	217	LEU	0	-0.035	-0.009	41.732	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	218	SER	0	0.035	0.048	44.503	0.001	0.001	0.000	0.000	0.000	0.000
220	B	219	ASP	-1	-0.931	-0.969	45.340	-0.046	-0.046	0.000	0.000	0.000	0.000
221	B	220	GLU	-1	-1.017	-1.027	47.228	-0.030	-0.030	0.000	0.000	0.000	0.000
222	B	221	THR	0	-0.079	-0.036	45.632	0.002	0.002	0.000	0.000	0.000	0.000
223	B	222	GLN	0	-0.042	-0.014	46.984	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	223	TYR	0	0.056	0.011	42.870	0.000	0.000	0.000	0.000	0.000	0.000
225	B	224	PHE	0	-0.087	-0.034	45.231	0.000	0.000	0.000	0.000	0.000	0.000
226	B	225	CYS	0	0.013	0.018	40.309	0.000	0.000	0.000	0.000	0.000	0.000
227	B	226	PRO	0	0.053	-0.001	42.594	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	227	ALA	0	0.037	0.036	43.960	0.000	0.000	0.000	0.000	0.000	0.000
229	B	228	GLY	0	-0.056	-0.026	46.385	0.001	0.001	0.000	0.000	0.000	0.000
230	B	229	LEU	0	-0.019	0.010	47.024	0.001	0.001	0.000	0.000	0.000	0.000
231	B	230	GLU	-1	-0.894	-0.948	49.740	-0.014	-0.014	0.000	0.000	0.000	0.000
232	B	231	ALA	0	0.030	0.006	48.333	0.000	0.000	0.000	0.000	0.000	0.000
233	B	232	SER	0	-0.021	-0.016	48.102	0.000	0.000	0.000	0.000	0.000	0.000
234	B	233	GLN	0	0.053	0.018	49.459	0.000	0.000	0.000	0.000	0.000	0.000
235	B	234	GLU	-1	-0.726	-0.834	42.805	-0.024	-0.024	0.000	0.000	0.000	0.000
236	B	235	ALA	0	-0.011	-0.008	44.717	0.000	0.000	0.000	0.000	0.000	0.000
237	B	236	ASN	0	-0.059	-0.033	45.203	0.001	0.001	0.000	0.000	0.000	0.000
238	B	237	LEU	0	0.030	0.026	43.927	0.000	0.000	0.000	0.000	0.000	0.000
239	B	238	GLN	0	-0.009	-0.017	40.167	0.001	0.001	0.000	0.000	0.000	0.000
240	B	239	ALA	0	-0.020	-0.006	41.367	0.000	0.000	0.000	0.000	0.000	0.000
241	B	240	LEU	0	-0.043	-0.020	43.129	0.001	0.001	0.000	0.000	0.000	0.000
242	B	241	VAL	0	0.050	0.018	38.940	0.000	0.000	0.000	0.000	0.000	0.000
243	B	242	LEU	0	0.042	0.032	36.687	0.000	0.000	0.000	0.000	0.000	0.000
244	B	243	LYS	1	0.953	0.964	39.194	0.009	0.009	0.000	0.000	0.000	0.000
245	B	244	ALA	0	0.027	0.028	41.406	0.001	0.001	0.000	0.000	0.000	0.000
246	B	245	TRP	0	0.041	0.013	31.417	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	246	THR	0	-0.044	-0.032	36.423	0.001	0.001	0.000	0.000	0.000	0.000
248	B	247	THR	0	-0.045	-0.029	37.741	0.002	0.002	0.000	0.000	0.000	0.000
249	B	248	LEU	0	-0.022	-0.011	37.608	0.001	0.001	0.000	0.000	0.000	0.000
250	B	249	GLY	0	-0.021	0.006	35.295	0.000	0.000	0.000	0.000	0.000	0.000
251	B	250	CYS	0	-0.043	-0.015	32.785	0.000	0.000	0.000	0.000	0.000	0.000
252	B	251	LYS	1	0.969	0.985	24.648	0.022	0.022	0.000	0.000	0.000	0.000
253	B	252	GLY	0	0.017	0.012	26.524	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	253	TRP	0	0.028	-0.014	26.928	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	254	GLY	0	0.048	0.019	29.624	0.000	0.000	0.000	0.000	0.000	0.000
256	B	255	ARG	1	0.783	0.881	32.833	0.042	0.042	0.000	0.000	0.000	0.000
257	B	256	ILE	0	0.004	0.011	36.239	0.001	0.001	0.000	0.000	0.000	0.000
258	B	257	ASP	-1	-0.784	-0.860	39.722	-0.035	-0.035	0.000	0.000	0.000	0.000
259	B	258	VAL	0	-0.016	-0.020	42.877	0.002	0.002	0.000	0.000	0.000	0.000
260	B	259	MET	0	-0.002	0.003	46.075	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	260	LEU	0	-0.005	0.004	49.652	0.001	0.001	0.000	0.000	0.000	0.000
262	B	261	ASP	-1	-0.737	-0.842	52.676	-0.016	-0.016	0.000	0.000	0.000	0.000
263	B	262	SER	0	-0.036	-0.024	55.904	0.000	0.000	0.000	0.000	0.000	0.000
264	B	263	ASP	-1	-0.811	-0.888	57.278	-0.012	-0.012	0.000	0.000	0.000	0.000
265	B	264	GLY	0	-0.045	-0.028	56.844	0.001	0.001	0.000	0.000	0.000	0.000
266	B	265	GLN	0	-0.096	-0.034	54.237	0.000	0.000	0.000	0.000	0.000	0.000
267	B	266	PHE	0	0.001	-0.012	48.823	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	267	TYR	0	-0.095	-0.063	50.167	0.001	0.001	0.000	0.000	0.000	0.000
269	B	268	LEU	0	-0.034	-0.020	43.778	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	269	LEU	0	-0.065	-0.034	45.199	0.001	0.001	0.000	0.000	0.000	0.000
271	B	270	GLU	-1	-0.884	-0.956	41.047	-0.033	-0.033	0.000	0.000	0.000	0.000
272	B	271	ALA	0	0.005	0.001	37.521	0.000	0.000	0.000	0.000	0.000	0.000
273	B	272	ASN	0	-0.030	-0.005	36.036	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	273	THR	0	0.029	-0.011	31.693	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	274	SER	0	-0.052	-0.014	29.749	-0.005	-0.005	0.000	0.000	0.000	0.000
276	B	275	PRO	0	-0.023	-0.003	30.871	0.000	0.000	0.000	0.000	0.000	0.000
277	B	276	GLY	0	0.012	0.016	31.788	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	277	MET	0	-0.045	-0.046	27.742	0.003	0.003	0.000	0.000	0.000	0.000
279	B	278	THR	0	0.033	0.033	31.451	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	279	SER	0	0.020	-0.003	33.946	0.001	0.001	0.000	0.000	0.000	0.000
281	B	280	HIS	0	0.013	0.019	35.670	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	281	SER	0	-0.070	-0.027	34.587	0.004	0.004	0.000	0.000	0.000	0.000
283	B	282	LEU	0	0.030	-0.001	36.628	0.000	0.000	0.000	0.000	0.000	0.000
284	B	283	VAL	0	0.039	0.020	31.103	0.002	0.002	0.000	0.000	0.000	0.000
285	B	284	PRO	0	0.007	-0.003	31.515	0.000	0.000	0.000	0.000	0.000	0.000
286	B	285	MET	0	-0.069	-0.016	33.049	0.002	0.002	0.000	0.000	0.000	0.000
287	B	286	ALA	0	0.066	0.031	35.218	0.002	0.002	0.000	0.000	0.000	0.000
288	B	287	ALA	0	0.011	0.011	30.633	0.002	0.002	0.000	0.000	0.000	0.000
289	B	288	ARG	1	0.955	0.978	32.748	0.055	0.055	0.000	0.000	0.000	0.000
290	B	289	GLN	0	-0.061	-0.031	34.110	0.002	0.002	0.000	0.000	0.000	0.000
291	B	290	ALA	0	-0.011	-0.007	33.538	0.002	0.002	0.000	0.000	0.000	0.000
292	B	291	GLY	0	-0.030	-0.003	33.326	0.001	0.001	0.000	0.000	0.000	0.000
293	B	292	MET	0	-0.007	0.015	27.735	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.039	-0.025	26.026	0.000	0.000	0.000	0.000	0.000	0.000
295	B	294	PHE	0	0.068	0.007	26.267	0.001	0.001	0.000	0.000	0.000	0.000
296	B	295	SER	0	-0.007	-0.023	22.181	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	296	GLN	0	0.026	0.009	22.993	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	297	LEU	0	0.031	0.024	23.834	0.002	0.002	0.000	0.000	0.000	0.000
299	B	298	VAL	0	-0.012	-0.010	22.359	0.002	0.002	0.000	0.000	0.000	0.000
300	B	299	VAL	0	0.027	0.016	18.189	-0.006	-0.006	0.000	0.000	0.000	0.000
301	B	300	ARG	1	0.901	0.962	20.009	0.047	0.047	0.000	0.000	0.000	0.000
302	B	301	ILE	0	-0.013	-0.013	22.383	0.007	0.007	0.000	0.000	0.000	0.000
303	B	302	LEU	0	0.009	-0.003	16.080	0.005	0.005	0.000	0.000	0.000	0.000
304	B	303	GLU	-1	-0.965	-0.982	17.931	-0.056	-0.056	0.000	0.000	0.000	0.000
305	B	304	LEU	0	-0.092	-0.044	18.988	0.016	0.016	0.000	0.000	0.000	0.000
306	B	305	ALA	0	-0.118	-0.049	19.151	0.009	0.009	0.000	0.000	0.000	0.000
307	B	306	ASP	-2	-1.796	-1.890	18.330	-0.046	-0.046	0.000	0.000	0.000	0.000
308	B	310	ADP	-3	-2.625	-3.619	44.302	0.024	0.024	0.000	0.000	0.000	0.000
309	B	311	DAL	-1	3.169	3.017	42.632	0.008	0.008	0.000	0.000	0.000	0.000
310	B	312	DAL	-1	-0.445	-0.320	44.333	0.006	0.006	0.000	0.000	0.000	0.000
311	B	313	CO3	-2	0.718	0.063	44.818	0.015	0.015	0.000	0.000	0.000	0.000
312	B	1307	MG2	2	-2.494	-1.627	44.391	-0.013	-0.013	0.000	0.000	0.000	0.000
313	B	1308	MG2	2	-0.419	0.551	47.801	-0.013	-0.013	0.000	0.000	0.000	0.000
314	B	1309	MG2	2	1.302	1.913	53.216	-0.027	-0.027	0.000	0.000	0.000	0.000
315	B	1310	MG2	2	1.502	1.947	48.676	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	2112	HOH	0	-0.038	-0.030	23.162	0.003	0.003	0.000	0.000	0.000	0.000
317	A	2153	HOH	0	0.003	0.001	36.297	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2184	HOH	0	-0.031	-0.016	38.418	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2189	HOH	0	-0.035	-0.023	40.682	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2205	HOH	0	-0.035	-0.023	49.870	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2359	HOH	0	-0.027	-0.015	35.594	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2362	HOH	0	-0.032	-0.016	32.955	0.001	0.001	0.000	0.000	0.000	0.000
323	B	2108	HOH	0	-0.470	-0.495	42.491	0.000	0.000	0.000	0.000	0.000	0.000
324	B	2198	HOH	0	-0.413	-0.511	41.579	0.000	0.000	0.000	0.000	0.000	0.000
325	B	2200	HOH	0	-0.042	-0.025	42.894	0.001	0.001	0.000	0.000	0.000	0.000
326	B	2224	HOH	0	0.163	0.018	46.567	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	2225	HOH	0	0.165	0.017	49.628	0.001	0.001	0.000	0.000	0.000	0.000
328	B	2278	HOH	0	0.113	0.026	48.789	0.000	0.000	0.000	0.000	0.000	0.000
329	B	2281	HOH	0	0.147	0.020	50.510	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	2285	HOH	0	0.145	0.020	54.394	0.000	0.000	0.000	0.000	0.000	0.000
331	B	2319	HOH	0	-0.055	-0.033	48.374	0.000	0.000	0.000	0.000	0.000	0.000
332	B	2334	HOH	0	0.153	0.020	51.843	0.000	0.000	0.000	0.000	0.000	0.000
333	B	2336	HOH	0	0.132	0.014	54.899	0.000	0.000	0.000	0.000	0.000	0.000
334	B	2356	HOH	0	-0.037	-0.028	54.816	0.000	0.000	0.000	0.000	0.000	0.000
335	B	2357	HOH	0	0.120	0.013	52.984	0.000	0.000	0.000	0.000	0.000	0.000
336	B	2358	HOH	0	0.170	0.019	47.084	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:ACE)