FMO DATABASE

FMODB ID: 2KQ4R

Calculation Name: 6XDH-A-Xray160

Preferred Name:

Target Type:

Ligand Name: citric acid

ligand 3-letter code: CIT

PDB ID: 6XDH

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-09-23

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	480
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5940994.398523
FMO2-HF: Nuclear repulsion	5794577.712067
FMO2-HF: Total energy	-146416.686456
FMO2-MP2: Total energy	-146841.743592

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:0:HIS )

Summations of interaction energy for fragment #1(A:0:HIS )

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.
-121.429	-117.873	0.246	-1.746	-2.057	-0.009

Interaction energy analysis for fragmet #1(A:0:HIS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.909

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	2	SER	0	0.039	-0.002	3.784	3.930	5.774	-0.025	-0.720	-1.100	0.000
4	A	3	LEU	0	0.041	0.029	6.267	1.413	1.413	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.758	-0.848	7.799	-26.261	-26.261	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.071	-0.038	5.296	-0.304	-0.304	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.026	-0.014	7.404	2.252	2.252	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.027	0.010	10.277	2.153	2.153	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.016	0.011	9.609	1.553	1.553	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.024	-0.019	8.625	2.882	2.882	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.006	0.007	12.344	1.604	1.604	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.022	-0.007	15.174	1.273	1.273	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.077	-0.046	13.920	1.882	1.882	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.791	0.883	14.300	19.635	19.635	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.046	0.041	16.868	0.675	0.675	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.034	-0.016	15.787	1.205	1.205	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.016	-0.017	6.816	-0.794	-0.794	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.785	-0.859	11.559	-19.358	-19.358	0.000	0.000	0.000	0.000
19	A	18	GLY	0	-0.021	-0.008	7.864	0.205	0.205	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.057	-0.029	8.060	-1.784	-1.784	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.020	-0.013	5.027	-3.441	-3.441	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.031	0.025	6.053	4.246	4.246	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.842	-0.888	4.669	-49.919	-49.823	-0.001	-0.008	-0.087	0.000
24	A	23	VAL	0	0.045	0.041	8.932	2.099	2.099	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.006	0.010	11.976	-1.082	-1.082	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.009	-0.006	12.898	0.855	0.855	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.017	-0.016	15.166	0.335	0.335	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.017	-0.004	15.805	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	ILE	0	-0.011	-0.007	19.255	0.350	0.350	0.000	0.000	0.000	0.000
30	A	29	ASN	0	0.059	0.033	23.016	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.065	0.052	22.876	-0.441	-0.441	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.032	0.021	22.359	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.038	-0.017	16.016	-0.402	-0.402	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.029	0.014	18.931	0.437	0.437	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.031	-0.026	15.961	-1.031	-1.031	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.860	0.923	17.980	14.720	14.720	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.018	0.018	19.146	-0.738	-0.738	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.903	-0.957	21.776	-12.109	-12.109	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.052	-0.022	22.718	0.460	0.460	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.002	0.003	24.219	0.403	0.403	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.797	-0.845	21.529	-14.241	-14.241	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.016	0.026	21.891	0.644	0.644	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.845	-0.907	21.341	-12.933	-12.933	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.043	-0.016	16.539	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.009	0.001	19.310	-0.357	-0.357	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.789	-0.870	21.236	-11.336	-11.336	0.000	0.000	0.000	0.000
47	A	46	ASN	0	-0.051	-0.016	21.574	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.835	0.918	23.374	11.367	11.367	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.024	-0.012	22.197	0.191	0.191	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.019	-0.003	25.052	0.151	0.151	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.001	0.021	19.194	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.016	0.013	18.014	0.253	0.253	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.048	0.035	18.663	-0.709	-0.709	0.000	0.000	0.000	0.000
54	A	53	ASN	0	0.008	-0.003	12.988	0.788	0.788	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.008	0.003	14.454	-1.467	-1.467	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.006	0.006	15.575	-0.568	-0.568	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.047	0.025	13.205	-0.222	-0.222	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.721	-0.801	9.445	-31.638	-31.638	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.021	-0.019	13.606	-0.284	-0.284	0.000	0.000	0.000	0.000
60	A	59	TRP	0	0.072	0.040	15.820	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.005	0.013	13.831	0.395	0.395	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.771	0.868	7.939	31.679	31.679	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.869	0.955	14.599	16.125	16.125	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.008	-0.007	18.097	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.034	0.034	19.063	0.769	0.769	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.876	0.947	20.535	14.572	14.572	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.009	0.004	23.939	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.004	0.009	23.683	-0.197	-0.197	0.000	0.000	0.000	0.000
69	A	68	PRO	0	-0.002	0.003	27.079	0.331	0.331	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.680	-0.758	28.757	-9.382	-9.382	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.016	0.008	27.590	0.067	0.067	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.818	0.916	30.140	8.435	8.435	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.033	-0.007	32.562	0.169	0.169	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.011	-0.009	26.613	0.061	0.061	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.038	0.015	30.401	-0.318	-0.318	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.024	0.011	32.283	0.083	0.083	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.017	0.001	32.586	0.192	0.192	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.015	0.025	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.023	-0.005	26.348	-0.187	-0.187	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.751	-0.830	26.439	-10.644	-10.644	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.026	0.004	19.786	-0.405	-0.405	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.027	0.028	20.424	0.481	0.481	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.021	0.019	19.061	-0.769	-0.769	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.067	-0.032	13.704	1.105	1.105	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.006	0.000	15.739	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.030	0.028	15.904	0.034	0.034	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.011	0.003	18.577	0.157	0.157	0.000	0.000	0.000	0.000
88	A	87	TRP	0	0.007	-0.010	19.827	-0.364	-0.364	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.734	-0.837	22.937	-10.288	-10.288	0.000	0.000	0.000	0.000
90	A	89	TYR	0	0.029	0.006	23.974	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.850	0.952	27.984	9.718	9.718	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.878	0.935	26.459	11.463	11.463	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.802	-0.812	26.283	-11.386	-11.386	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.047	0.013	23.686	-0.411	-0.411	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.029	0.000	20.067	0.146	0.146	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.029	0.030	22.455	0.529	0.529	0.000	0.000	0.000	0.000
97	A	96	HIS	0	-0.026	0.001	22.156	-0.127	-0.127	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.012	0.006	21.902	-0.562	-0.562	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.042	0.032	19.471	-0.762	-0.762	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.008	-0.006	14.729	0.315	0.315	0.000	0.000	0.000	0.000
101	A	100	ILE	0	-0.025	-0.008	16.053	0.056	0.056	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.006	-0.002	11.944	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.064	-0.027	11.558	-1.124	-1.124	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.003	-0.006	10.159	-3.124	-3.124	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.061	-0.036	8.786	2.482	2.482	0.000	0.000	0.000	0.000
106	A	105	MET	0	0.004	-0.004	10.859	1.790	1.790	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.061	0.012	14.057	0.980	0.980	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.797	-0.823	11.972	-22.096	-22.096	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.035	0.021	15.111	0.234	0.234	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.046	-0.023	16.398	0.500	0.500	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.804	0.876	9.680	23.296	23.296	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.948	0.963	13.988	17.870	17.870	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.088	0.034	16.953	0.407	0.407	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.008	-0.001	20.344	0.423	0.423	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.777	-0.852	16.665	-17.173	-17.173	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.031	-0.001	21.414	0.068	0.068	0.000	0.000	0.000	0.000
117	A	116	ILE	0	0.007	0.011	20.424	0.495	0.495	0.000	0.000	0.000	0.000
118	A	117	CYS	0	0.006	0.003	20.927	0.049	0.049	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.004	0.023	23.773	0.335	0.335	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.017	-0.021	26.966	0.312	0.312	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.002	0.015	23.715	0.200	0.200	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.019	-0.005	27.310	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	VAL	0	-0.051	-0.020	22.460	-0.278	-0.278	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.016	0.004	23.180	0.401	0.401	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.009	-0.018	22.583	-0.673	-0.673	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.692	-0.825	22.631	-12.227	-12.227	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.003	-0.015	23.895	-0.350	-0.350	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.723	0.825	24.662	11.968	11.968	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.027	0.002	18.756	-0.333	-0.333	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.831	-0.879	20.577	-13.191	-13.191	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.012	-0.006	20.773	-0.663	-0.663	0.000	0.000	0.000	0.000
132	A	131	GLN	0	0.018	0.005	18.979	0.717	0.717	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.021	0.020	23.413	0.351	0.351	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.838	-0.902	25.710	-10.595	-10.595	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.004	0.002	20.253	0.190	0.190	0.000	0.000	0.000	0.000
136	A	135	PHE	0	0.020	0.023	24.863	0.192	0.192	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.802	0.895	27.556	9.731	9.731	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.080	-0.056	26.753	0.528	0.528	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.008	0.041	26.191	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.822	0.908	27.872	9.526	9.526	0.000	0.000	0.000	0.000
141	A	140	ASN	0	-0.003	0.008	29.020	0.692	0.692	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.054	0.024	28.110	-0.510	-0.510	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.003	0.001	28.190	0.471	0.471	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.043	-0.008	27.367	-0.461	-0.461	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.008	0.017	26.784	0.377	0.377	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.027	-0.041	28.471	-0.353	-0.353	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.730	-0.826	29.723	-10.294	-10.294	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.040	0.022	32.355	0.327	0.327	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.004	0.016	34.417	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.015	0.010	32.032	-0.227	-0.227	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.953	0.977	33.079	9.446	9.446	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.020	-0.001	36.754	-0.154	-0.154	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.029	0.001	33.339	0.133	0.133	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.037	0.024	37.828	0.136	0.136	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.017	0.008	37.612	-0.151	-0.151	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.006	0.025	37.560	0.157	0.157	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.001	0.005	37.439	-0.296	-0.296	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.058	0.037	36.240	0.099	0.099	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.013	0.022	35.399	0.212	0.212	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.990	0.988	36.718	7.188	7.188	0.000	0.000	0.000	0.000
161	A	160	GLN	0	-0.017	0.008	35.865	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.017	-0.003	30.524	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.021	-0.025	28.193	0.299	0.299	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.008	-0.013	25.687	-0.376	-0.376	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.017	-0.021	23.191	-0.298	-0.298	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.046	0.022	25.836	0.139	0.139	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.003	0.012	28.632	0.451	0.451	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.034	-0.011	31.181	-0.282	-0.282	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.017	-0.001	31.335	0.262	0.262	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.012	-0.006	34.672	-0.126	-0.126	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.022	-0.007	33.895	0.053	0.053	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.903	-0.948	34.794	-7.861	-7.861	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.014	-0.011	32.696	0.043	0.043	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.033	-0.016	28.525	-0.306	-0.306	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.871	0.943	30.967	9.279	9.279	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.040	0.011	30.897	-0.341	-0.341	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.073	-0.002	32.813	0.044	0.044	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.052	-0.030	29.216	-0.143	-0.143	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.000	0.020	33.616	0.449	0.449	0.000	0.000	0.000	0.000
180	A	179	TYR	0	0.050	0.019	31.960	-0.406	-0.406	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.024	-0.006	32.325	0.446	0.446	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.921	0.951	32.469	8.661	8.661	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.804	0.918	31.075	9.977	9.977	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.047	0.021	32.879	-0.248	-0.248	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.831	-0.905	34.194	-8.551	-8.551	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.046	-0.033	33.492	0.157	0.157	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.089	-0.036	34.475	0.071	0.071	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.030	-0.020	35.280	-0.117	-0.117	0.000	0.000	0.000	0.000
189	A	188	GLN	0	0.015	-0.005	37.062	0.159	0.159	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.028	-0.006	38.623	-0.154	-0.154	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.014	-0.006	35.826	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	PRO	0	-0.011	0.001	40.394	0.148	0.148	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.849	-0.911	42.779	-7.145	-7.145	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.038	-0.039	40.876	0.015	0.015	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.010	-0.008	44.376	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	195	PHE	0	-0.009	-0.005	38.399	-0.207	-0.207	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.040	-0.033	40.056	0.088	0.088	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.016	0.009	40.503	-0.243	-0.243	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.032	-0.049	36.680	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.736	0.853	38.638	6.803	6.803	0.000	0.000	0.000	0.000
201	A	200	ASN	0	0.031	0.011	38.782	0.117	0.117	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.033	0.020	41.670	0.102	0.102	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.012	0.010	42.810	0.036	0.036	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.891	-0.941	40.468	-7.379	-7.379	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.044	-0.013	43.448	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.851	0.908	43.027	7.395	7.395	0.000	0.000	0.000	0.000
207	A	206	PRO	0	-0.012	0.004	46.327	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.839	0.901	40.443	7.461	7.461	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.017	-0.048	48.145	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.004	-0.004	51.599	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	210	MET	0	0.015	0.035	54.684	0.050	0.050	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.717	-0.848	49.066	-6.580	-6.580	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.030	-0.019	52.427	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.766	-0.852	54.603	-5.335	-5.335	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.028	-0.002	54.254	0.055	0.055	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.018	-0.022	50.933	0.023	0.023	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.948	-0.955	55.630	-5.495	-5.495	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.066	-0.020	58.583	0.091	0.091	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.008	0.003	60.717	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	219	MET	0	0.014	0.004	62.006	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.904	-0.965	62.970	-4.844	-4.844	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.896	-0.943	64.865	-4.873	-4.873	0.000	0.000	0.000	0.000
223	A	222	PHE	0	-0.021	-0.012	57.430	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.005	-0.011	62.305	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.845	-0.892	63.838	-4.589	-4.589	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.855	0.929	61.724	5.158	5.158	0.000	0.000	0.000	0.000
227	A	226	TYR	0	-0.080	-0.071	59.297	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.722	0.835	62.758	4.662	4.662	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.014	-0.011	59.294	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.781	-0.892	63.614	-4.819	-4.819	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.000	0.007	66.377	0.011	0.011	0.000	0.000	0.000	0.000
232	A	231	TYR	0	0.017	-0.008	60.737	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.035	0.027	60.672	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.072	0.020	56.410	-0.115	-0.115	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.855	-0.944	59.243	-5.128	-5.128	0.000	0.000	0.000	0.000
236	A	235	HIS	0	-0.027	-0.001	59.000	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.015	-0.016	54.909	-0.110	-0.110	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.071	-0.033	53.882	-0.140	-0.140	0.000	0.000	0.000	0.000
239	A	238	TYR	0	0.049	0.006	54.956	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.004	0.024	56.870	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.792	-0.862	57.597	-5.043	-5.043	0.000	0.000	0.000	0.000
242	A	241	PHE	0	0.014	-0.011	55.380	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.072	-0.063	60.561	0.055	0.055	0.000	0.000	0.000	0.000
244	A	243	HIS	1	0.856	0.921	62.796	5.082	5.082	0.000	0.000	0.000	0.000
245	A	244	SER	0	0.045	0.031	61.266	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	245	GLN	0	0.064	0.059	55.854	-0.117	-0.117	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.014	0.004	54.027	0.065	0.065	0.000	0.000	0.000	0.000
248	A	247	GLY	0	-0.022	-0.010	56.820	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.007	-0.001	56.047	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.012	0.010	52.111	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	250	HIS	0	-0.017	-0.019	50.461	0.011	0.011	0.000	0.000	0.000	0.000
252	A	251	LEU	0	0.000	0.002	49.144	-0.141	-0.141	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.012	0.002	43.606	0.068	0.068	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.002	-0.002	47.762	0.023	0.023	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.035	0.019	50.049	0.089	0.089	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.002	0.001	47.585	0.049	0.049	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.001	-0.014	48.434	0.018	0.018	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.786	0.896	50.098	5.576	5.576	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.917	0.958	53.526	5.686	5.686	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.025	-0.026	47.653	0.010	0.010	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.879	0.942	48.982	6.438	6.438	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.948	-0.952	53.169	-5.511	-5.511	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.035	-0.025	55.516	0.098	0.098	0.000	0.000	0.000	0.000
264	A	263	PRO	0	-0.011	0.006	51.271	-0.054	-0.054	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.033	-0.035	48.670	0.095	0.095	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.900	-0.936	47.199	-6.970	-6.970	0.000	0.000	0.000	0.000
267	A	266	LEU	0	-0.035	-0.022	44.924	0.095	0.095	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.851	-0.901	43.360	-7.383	-7.383	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.748	-0.834	38.833	-8.156	-8.156	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.005	0.000	39.713	-0.201	-0.201	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.048	-0.017	37.037	-0.098	-0.098	0.000	0.000	0.000	0.000
272	A	271	PRO	0	0.004	0.018	34.865	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.007	0.000	33.251	-0.356	-0.356	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.728	-0.830	32.529	-9.051	-9.051	0.000	0.000	0.000	0.000
275	A	274	SER	0	-0.012	-0.008	34.439	-0.148	-0.148	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.003	0.006	37.228	0.018	0.018	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.006	0.007	39.924	0.171	0.171	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.787	0.926	37.443	8.171	8.171	0.000	0.000	0.000	0.000
279	A	278	ASN	0	0.021	0.004	42.257	0.326	0.326	0.000	0.000	0.000	0.000
280	A	279	TYR	0	0.008	0.004	41.557	-0.235	-0.235	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.088	0.057	45.679	0.188	0.188	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.049	-0.001	47.985	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.035	-0.012	50.146	0.183	0.183	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.784	-0.860	52.471	-5.767	-5.767	0.000	0.000	0.000	0.000
285	A	284	ALA	0	0.008	0.002	53.748	0.087	0.087	0.000	0.000	0.000	0.000
286	A	285	GLN	0	-0.057	-0.017	55.657	0.080	0.080	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.046	-0.058	58.883	0.098	0.098	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.002	0.015	58.035	0.084	0.084	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.044	-0.019	58.178	-0.041	-0.041	0.000	0.000	0.000	0.000
290	A	289	SER	0	-0.019	-0.026	53.991	-0.127	-0.127	0.000	0.000	0.000	0.000
291	A	290	LYS	1	0.808	0.906	52.378	6.055	6.055	0.000	0.000	0.000	0.000
292	A	291	CYS	0	-0.044	-0.012	50.665	-0.077	-0.077	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.025	0.011	47.188	-0.163	-0.163	0.000	0.000	0.000	0.000
294	A	293	CYS	0	-0.023	0.000	48.678	0.185	0.185	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.007	0.014	46.777	-0.109	-0.109	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.026	-0.011	45.523	0.142	0.142	0.000	0.000	0.000	0.000
297	A	296	ILE	0	-0.001	0.006	44.047	-0.197	-0.197	0.000	0.000	0.000	0.000
298	A	297	ASP	-1	-0.768	-0.881	42.901	-7.097	-7.097	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.015	0.002	44.082	-0.167	-0.167	0.000	0.000	0.000	0.000
300	A	299	LEU	0	-0.012	0.005	46.632	0.027	0.027	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.010	-0.005	48.144	0.072	0.072	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.764	-0.873	51.738	-5.967	-5.967	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.853	-0.926	47.393	-6.575	-6.575	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.042	-0.020	51.005	0.059	0.059	0.000	0.000	0.000	0.000
305	A	304	VAL	0	0.009	-0.003	52.308	0.109	0.109	0.000	0.000	0.000	0.000
306	A	305	GLU	-1	-0.880	-0.913	52.483	-5.933	-5.933	0.000	0.000	0.000	0.000
307	A	306	ILE	0	-0.012	-0.010	49.500	0.076	0.076	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.037	-0.016	54.156	0.093	0.093	0.000	0.000	0.000	0.000
309	A	308	LYS	1	0.862	0.931	56.945	5.303	5.303	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.073	-0.016	56.268	0.081	0.081	0.000	0.000	0.000	0.000
311	A	310	GLN	0	-0.067	-0.028	55.658	0.039	0.039	0.000	0.000	0.000	0.000
312	A	311	ASP	-1	-0.866	-0.908	59.711	-4.868	-4.868	0.000	0.000	0.000	0.000
313	A	312	LEU	0	0.037	-0.005	62.111	-0.048	-0.048	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.076	-0.058	64.869	0.074	0.074	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.052	-0.024	63.332	0.049	0.049	0.000	0.000	0.000	0.000
316	A	315	VAL	0	0.034	0.022	64.863	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	316	SER	0	-0.008	-0.012	60.721	-0.044	-0.044	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.864	0.948	58.111	5.357	5.357	0.000	0.000	0.000	0.000
319	A	318	VAL	0	0.013	0.002	52.746	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	319	VAL	0	-0.018	0.000	53.150	0.027	0.027	0.000	0.000	0.000	0.000
321	A	320	LYS	1	0.812	0.901	48.320	6.389	6.389	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.036	0.014	47.954	0.067	0.067	0.000	0.000	0.000	0.000
323	A	322	THR	0	-0.008	0.007	43.295	-0.108	-0.108	0.000	0.000	0.000	0.000
324	A	323	ILE	0	0.024	0.005	42.484	0.047	0.047	0.000	0.000	0.000	0.000
325	A	324	ASP	-1	-0.748	-0.818	38.004	-8.149	-8.149	0.000	0.000	0.000	0.000
326	A	325	TYR	0	-0.014	-0.029	36.183	-0.331	-0.331	0.000	0.000	0.000	0.000
327	A	326	THR	0	0.022	0.014	39.276	-0.082	-0.082	0.000	0.000	0.000	0.000
328	A	327	GLU	-1	-0.826	-0.892	41.142	-6.522	-6.522	0.000	0.000	0.000	0.000
329	A	328	ILE	0	-0.039	-0.014	42.344	-0.062	-0.062	0.000	0.000	0.000	0.000
330	A	329	SER	0	-0.001	-0.009	46.055	0.193	0.193	0.000	0.000	0.000	0.000
331	A	330	PHE	0	0.007	0.008	48.399	-0.076	-0.076	0.000	0.000	0.000	0.000
332	A	331	MET	0	-0.050	-0.016	52.030	0.052	0.052	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.025	-0.004	55.236	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	333	TRP	0	0.017	-0.002	58.102	0.079	0.079	0.000	0.000	0.000	0.000
335	A	334	CYS	0	-0.006	0.022	61.448	-0.034	-0.034	0.000	0.000	0.000	0.000
336	A	335	LYS	1	0.878	0.939	64.622	4.640	4.640	0.000	0.000	0.000	0.000
337	A	336	ASP	-1	-0.901	-0.948	68.309	-4.456	-4.456	0.000	0.000	0.000	0.000
338	A	337	GLY	0	-0.011	0.001	68.624	0.033	0.033	0.000	0.000	0.000	0.000
339	A	338	HIS	0	-0.044	-0.007	66.518	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.008	-0.007	60.057	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	340	GLU	-1	-0.936	-0.981	63.213	-4.840	-4.840	0.000	0.000	0.000	0.000
342	A	341	THR	0	-0.025	-0.037	57.864	-0.077	-0.077	0.000	0.000	0.000	0.000
343	A	342	PHE	0	0.053	-0.001	53.816	0.027	0.027	0.000	0.000	0.000	0.000
344	A	343	TYR	0	0.002	0.021	52.404	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	344	PRO	0	0.015	0.008	47.794	0.041	0.041	0.000	0.000	0.000	0.000
346	A	345	LYS	1	0.915	0.943	49.842	6.075	6.075	0.000	0.000	0.000	0.000
347	A	346	LEU	-1	-0.957	-0.963	47.990	-6.586	-6.586	0.000	0.000	0.000	0.000
348	A	501	HOH	0	-0.013	-0.020	22.452	0.172	0.172	0.000	0.000	0.000	0.000
349	A	502	HOH	0	-0.045	-0.044	41.526	-0.068	-0.068	0.000	0.000	0.000	0.000
350	A	503	HOH	0	0.014	-0.012	36.220	0.106	0.106	0.000	0.000	0.000	0.000
351	A	505	HOH	0	-0.031	-0.028	19.479	-0.202	-0.202	0.000	0.000	0.000	0.000
352	A	506	HOH	0	-0.029	-0.035	30.360	0.133	0.133	0.000	0.000	0.000	0.000
353	A	507	HOH	0	-0.019	-0.035	32.726	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	511	HOH	0	-0.052	-0.043	21.225	-0.089	-0.089	0.000	0.000	0.000	0.000
355	A	513	HOH	0	-0.010	-0.015	16.876	-0.163	-0.163	0.000	0.000	0.000	0.000
356	A	516	HOH	0	0.006	-0.012	40.416	-0.036	-0.036	0.000	0.000	0.000	0.000
357	A	517	HOH	0	-0.022	-0.032	25.194	-0.153	-0.153	0.000	0.000	0.000	0.000
358	A	518	HOH	0	-0.009	-0.005	28.988	-0.043	-0.043	0.000	0.000	0.000	0.000
359	A	519	HOH	0	-0.003	-0.010	24.279	0.156	0.156	0.000	0.000	0.000	0.000
360	A	520	HOH	0	0.018	-0.002	36.890	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	521	HOH	0	-0.034	-0.031	34.602	-0.094	-0.094	0.000	0.000	0.000	0.000
362	A	523	HOH	0	-0.050	-0.047	11.362	0.772	0.772	0.000	0.000	0.000	0.000
363	A	524	HOH	0	-0.049	-0.039	28.011	0.033	0.033	0.000	0.000	0.000	0.000
364	A	525	HOH	0	-0.006	-0.023	38.387	0.058	0.058	0.000	0.000	0.000	0.000
365	A	526	HOH	0	-0.035	-0.043	32.447	-0.125	-0.125	0.000	0.000	0.000	0.000
366	A	527	HOH	0	-0.004	0.003	18.407	-0.205	-0.205	0.000	0.000	0.000	0.000
367	A	528	HOH	0	-0.016	-0.016	37.778	-0.052	-0.052	0.000	0.000	0.000	0.000
368	A	529	HOH	0	0.018	-0.011	33.839	-0.057	-0.057	0.000	0.000	0.000	0.000
369	A	530	HOH	0	-0.040	-0.038	9.167	-0.632	-0.632	0.000	0.000	0.000	0.000
370	A	531	HOH	0	0.008	-0.018	17.599	-0.189	-0.189	0.000	0.000	0.000	0.000
371	A	532	HOH	0	-0.026	-0.021	2.644	-1.236	0.317	0.272	-1.001	-0.824	-0.009
372	A	534	HOH	0	-0.016	-0.020	25.465	-0.122	-0.122	0.000	0.000	0.000	0.000
373	A	535	HOH	0	-0.062	-0.046	31.958	0.134	0.134	0.000	0.000	0.000	0.000
374	A	537	HOH	0	0.000	-0.018	54.832	-0.043	-0.043	0.000	0.000	0.000	0.000
375	A	538	HOH	0	-0.039	-0.033	15.743	-0.212	-0.212	0.000	0.000	0.000	0.000
376	A	539	HOH	0	-0.001	-0.008	25.307	-0.132	-0.132	0.000	0.000	0.000	0.000
377	A	540	HOH	0	-0.020	-0.018	18.647	0.055	0.055	0.000	0.000	0.000	0.000
378	A	541	HOH	0	-0.033	-0.033	38.889	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	542	HOH	0	-0.011	-0.008	25.950	0.189	0.189	0.000	0.000	0.000	0.000
380	A	543	HOH	0	-0.024	-0.015	30.638	0.009	0.009	0.000	0.000	0.000	0.000
381	A	544	HOH	0	-0.045	-0.026	58.363	-0.018	-0.018	0.000	0.000	0.000	0.000
382	A	545	HOH	0	-0.012	-0.023	42.278	-0.087	-0.087	0.000	0.000	0.000	0.000
383	A	548	HOH	0	-0.021	-0.026	36.837	-0.113	-0.113	0.000	0.000	0.000	0.000
384	A	549	HOH	0	-0.016	-0.015	18.916	-0.254	-0.254	0.000	0.000	0.000	0.000
385	A	550	HOH	0	0.006	-0.013	23.269	-0.244	-0.244	0.000	0.000	0.000	0.000
386	A	551	HOH	0	0.033	0.004	37.174	0.034	0.034	0.000	0.000	0.000	0.000
387	A	553	HOH	0	-0.017	-0.027	12.380	0.143	0.143	0.000	0.000	0.000	0.000
388	A	554	HOH	0	-0.041	-0.041	38.955	-0.066	-0.066	0.000	0.000	0.000	0.000
389	A	556	HOH	0	-0.037	-0.037	16.415	0.385	0.385	0.000	0.000	0.000	0.000
390	A	557	HOH	0	-0.048	-0.039	36.865	0.099	0.099	0.000	0.000	0.000	0.000
391	A	559	HOH	0	0.012	-0.006	50.922	0.033	0.033	0.000	0.000	0.000	0.000
392	A	560	HOH	0	-0.004	-0.023	30.439	0.138	0.138	0.000	0.000	0.000	0.000
393	A	561	HOH	0	-0.042	-0.037	28.658	-0.195	-0.195	0.000	0.000	0.000	0.000
394	A	562	HOH	0	-0.005	-0.013	28.676	-0.126	-0.126	0.000	0.000	0.000	0.000
395	A	563	HOH	0	-0.009	-0.016	22.182	-0.244	-0.244	0.000	0.000	0.000	0.000
396	A	564	HOH	0	-0.015	-0.014	36.542	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	565	HOH	0	0.013	0.001	39.837	0.040	0.040	0.000	0.000	0.000	0.000
398	A	566	HOH	0	0.003	-0.010	23.667	0.199	0.199	0.000	0.000	0.000	0.000
399	A	567	HOH	0	-0.008	-0.011	23.905	-0.150	-0.150	0.000	0.000	0.000	0.000
400	A	568	HOH	0	-0.003	-0.016	20.618	-0.147	-0.147	0.000	0.000	0.000	0.000
401	A	569	HOH	0	-0.010	-0.015	28.651	0.119	0.119	0.000	0.000	0.000	0.000
402	A	572	HOH	0	-0.040	-0.027	24.026	0.021	0.021	0.000	0.000	0.000	0.000
403	A	573	HOH	0	0.023	0.013	39.135	-0.097	-0.097	0.000	0.000	0.000	0.000
404	A	574	HOH	0	0.028	0.010	16.370	0.508	0.508	0.000	0.000	0.000	0.000
405	A	575	HOH	0	0.004	-0.005	26.749	0.001	0.001	0.000	0.000	0.000	0.000
406	A	576	HOH	0	0.011	0.002	26.228	-0.115	-0.115	0.000	0.000	0.000	0.000
407	A	577	HOH	0	-0.007	-0.004	25.187	-0.133	-0.133	0.000	0.000	0.000	0.000
408	A	578	HOH	0	0.016	0.005	31.282	-0.026	-0.026	0.000	0.000	0.000	0.000
409	A	579	HOH	0	-0.007	-0.004	48.874	0.065	0.065	0.000	0.000	0.000	0.000
410	A	580	HOH	0	-0.005	-0.023	24.817	-0.246	-0.246	0.000	0.000	0.000	0.000
411	A	581	HOH	0	0.045	0.026	39.155	-0.036	-0.036	0.000	0.000	0.000	0.000
412	A	582	HOH	0	-0.033	-0.030	15.600	-0.513	-0.513	0.000	0.000	0.000	0.000
413	A	583	HOH	0	-0.051	-0.052	28.625	0.010	0.010	0.000	0.000	0.000	0.000
414	A	585	HOH	0	-0.003	-0.019	20.686	-0.191	-0.191	0.000	0.000	0.000	0.000
415	A	588	HOH	0	-0.042	-0.042	8.087	-0.039	-0.039	0.000	0.000	0.000	0.000
416	A	589	HOH	0	-0.027	-0.021	17.891	0.146	0.146	0.000	0.000	0.000	0.000
417	A	591	HOH	0	-0.023	-0.014	27.780	0.067	0.067	0.000	0.000	0.000	0.000
418	A	592	HOH	0	-0.016	-0.017	28.187	0.088	0.088	0.000	0.000	0.000	0.000
419	A	593	HOH	0	-0.017	-0.017	19.078	0.296	0.296	0.000	0.000	0.000	0.000
420	A	595	HOH	0	-0.013	-0.014	37.061	0.034	0.034	0.000	0.000	0.000	0.000
421	A	596	HOH	0	-0.032	-0.028	21.388	0.097	0.097	0.000	0.000	0.000	0.000
422	A	597	HOH	0	-0.021	-0.028	25.013	0.035	0.035	0.000	0.000	0.000	0.000
423	A	599	HOH	0	-0.026	-0.027	38.238	-0.117	-0.117	0.000	0.000	0.000	0.000
424	A	600	HOH	0	-0.020	-0.017	40.901	0.065	0.065	0.000	0.000	0.000	0.000
425	A	602	HOH	0	-0.065	-0.059	35.226	0.083	0.083	0.000	0.000	0.000	0.000
426	A	603	HOH	0	-0.006	-0.005	25.131	-0.041	-0.041	0.000	0.000	0.000	0.000
427	A	606	HOH	0	0.003	-0.004	39.262	0.021	0.021	0.000	0.000	0.000	0.000
428	A	607	HOH	0	-0.011	-0.012	27.520	-0.206	-0.206	0.000	0.000	0.000	0.000
429	A	608	HOH	0	-0.024	-0.034	4.368	-1.529	-1.466	0.000	-0.017	-0.046	0.000
430	A	610	HOH	0	-0.011	0.002	41.190	0.074	0.074	0.000	0.000	0.000	0.000
431	A	611	HOH	0	0.011	0.000	17.743	0.429	0.429	0.000	0.000	0.000	0.000
432	A	612	HOH	0	-0.041	-0.039	24.465	0.118	0.118	0.000	0.000	0.000	0.000
433	A	613	HOH	0	-0.003	-0.008	33.405	-0.123	-0.123	0.000	0.000	0.000	0.000
434	A	614	HOH	0	-0.011	-0.022	39.977	0.038	0.038	0.000	0.000	0.000	0.000
435	A	615	HOH	0	-0.026	-0.020	22.510	-0.195	-0.195	0.000	0.000	0.000	0.000
436	A	616	HOH	0	-0.001	-0.005	14.194	0.424	0.424	0.000	0.000	0.000	0.000
437	A	617	HOH	0	-0.040	-0.042	35.931	-0.025	-0.025	0.000	0.000	0.000	0.000
438	A	618	HOH	0	-0.028	-0.033	32.408	-0.021	-0.021	0.000	0.000	0.000	0.000
439	A	619	HOH	0	-0.020	-0.023	8.315	-1.223	-1.223	0.000	0.000	0.000	0.000
440	A	620	HOH	0	-0.021	-0.016	23.594	-0.145	-0.145	0.000	0.000	0.000	0.000
441	A	621	HOH	0	0.027	0.023	41.880	0.005	0.005	0.000	0.000	0.000	0.000
442	A	622	HOH	0	-0.008	-0.015	20.822	0.104	0.104	0.000	0.000	0.000	0.000
443	A	623	HOH	0	-0.003	-0.003	10.793	0.422	0.422	0.000	0.000	0.000	0.000
444	A	624	HOH	0	-0.045	-0.040	11.462	0.131	0.131	0.000	0.000	0.000	0.000
445	A	627	HOH	0	0.031	0.017	45.673	0.024	0.024	0.000	0.000	0.000	0.000
446	A	628	HOH	0	-0.044	-0.030	31.731	0.026	0.026	0.000	0.000	0.000	0.000
447	A	632	HOH	0	0.007	-0.007	29.701	-0.113	-0.113	0.000	0.000	0.000	0.000
448	A	633	HOH	0	-0.007	-0.021	40.526	-0.055	-0.055	0.000	0.000	0.000	0.000
449	A	634	HOH	0	0.018	0.002	24.432	-0.191	-0.191	0.000	0.000	0.000	0.000
450	A	636	HOH	0	-0.023	-0.022	25.929	0.020	0.020	0.000	0.000	0.000	0.000
451	A	638	HOH	0	-0.016	-0.024	28.591	0.013	0.013	0.000	0.000	0.000	0.000
452	A	639	HOH	0	-0.022	-0.028	35.647	-0.070	-0.070	0.000	0.000	0.000	0.000
453	A	640	HOH	0	-0.050	-0.045	19.920	0.062	0.062	0.000	0.000	0.000	0.000
454	A	641	HOH	0	-0.011	-0.018	30.488	0.191	0.191	0.000	0.000	0.000	0.000
455	A	642	HOH	0	-0.002	-0.012	41.837	-0.063	-0.063	0.000	0.000	0.000	0.000
456	A	643	HOH	0	0.019	0.008	35.786	-0.064	-0.064	0.000	0.000	0.000	0.000
457	A	644	HOH	0	-0.034	-0.023	23.409	-0.073	-0.073	0.000	0.000	0.000	0.000
458	A	645	HOH	0	-0.016	-0.027	26.083	-0.104	-0.104	0.000	0.000	0.000	0.000
459	A	646	HOH	0	0.006	0.000	39.320	0.042	0.042	0.000	0.000	0.000	0.000
460	A	650	HOH	0	-0.008	-0.006	6.989	0.430	0.430	0.000	0.000	0.000	0.000
461	A	651	HOH	0	-0.035	-0.037	29.946	0.024	0.024	0.000	0.000	0.000	0.000
462	A	652	HOH	0	-0.014	-0.021	43.480	-0.047	-0.047	0.000	0.000	0.000	0.000
463	A	653	HOH	0	-0.007	-0.026	20.767	-0.252	-0.252	0.000	0.000	0.000	0.000
464	A	657	HOH	0	0.008	-0.003	12.679	0.669	0.669	0.000	0.000	0.000	0.000
465	A	659	HOH	0	-0.009	-0.014	42.422	-0.059	-0.059	0.000	0.000	0.000	0.000
466	A	661	HOH	0	-0.009	-0.013	10.529	0.346	0.346	0.000	0.000	0.000	0.000
467	A	667	HOH	0	-0.030	-0.024	29.876	0.121	0.121	0.000	0.000	0.000	0.000
468	A	670	HOH	0	-0.012	-0.011	14.451	-0.066	-0.066	0.000	0.000	0.000	0.000
469	A	671	HOH	0	0.005	-0.001	14.267	-0.668	-0.668	0.000	0.000	0.000	0.000
470	A	673	HOH	0	-0.022	-0.011	8.794	-1.038	-1.038	0.000	0.000	0.000	0.000
471	A	676	HOH	0	-0.050	-0.031	35.166	0.000	0.000	0.000	0.000	0.000	0.000
472	A	678	HOH	0	-0.001	-0.008	10.488	-0.463	-0.463	0.000	0.000	0.000	0.000
473	A	680	HOH	0	0.004	0.004	23.968	0.172	0.172	0.000	0.000	0.000	0.000
474	A	681	HOH	0	0.008	0.007	7.749	-1.348	-1.348	0.000	0.000	0.000	0.000
475	A	682	HOH	0	0.008	-0.001	23.069	0.016	0.016	0.000	0.000	0.000	0.000
476	A	684	HOH	0	0.002	0.001	22.935	-0.107	-0.107	0.000	0.000	0.000	0.000
477	A	685	HOH	0	-0.011	-0.003	22.500	-0.009	-0.009	0.000	0.000	0.000	0.000
478	A	690	HOH	0	-0.019	-0.018	24.114	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	694	HOH	0	-0.008	-0.013	18.521	-0.250	-0.250	0.000	0.000	0.000	0.000
480	A	695	HOH	0	0.005	-0.005	16.849	-0.375	-0.375	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS )