FMO DATABASE

FMODB ID: XQVZY

Calculation Name: 2VFD-A-Xray19

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 2VFD

Chain ID: A

ChEMBL ID:

UniProt ID: Q07412

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	456
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4225635.487683
FMO2-HF: Nuclear repulsion	4112328.066338
FMO2-HF: Total energy	-113307.421345
FMO2-MP2: Total energy	-113634.302048

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-0.935	-0.063000000000001	-0.011	-0.394	-0.466	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.029

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].
3	A	3	ARG	1	0.776	0.879	3.847	1.795	2.667	-0.011	-0.394	-0.466
4	A	4	LYS	1	0.857	0.966	7.041	0.101	0.101	0.000	0.000	0.000
5	A	5	TYR	0	0.015	0.010	9.328	0.067	0.067	0.000	0.000	0.000
6	A	6	PHE	0	-0.025	-0.022	12.542	0.074	0.074	0.000	0.000	0.000
7	A	7	VAL	0	0.020	0.012	15.781	-0.001	-0.001	0.000	0.000	0.000
8	A	8	ALA	0	0.002	-0.001	19.185	0.021	0.021	0.000	0.000	0.000
9	A	9	ALA	0	-0.003	0.002	22.178	-0.003	-0.003	0.000	0.000	0.000
10	A	10	ASN	0	0.028	0.003	25.858	0.015	0.015	0.000	0.000	0.000
11	A	11	TRP	0	-0.017	-0.003	28.122	0.004	0.004	0.000	0.000	0.000
12	A	12	LYS	1	0.832	0.904	30.905	0.082	0.082	0.000	0.000	0.000
13	A	13	CYS	0	-0.044	-0.025	33.215	0.004	0.004	0.000	0.000	0.000
14	A	14	ASN	0	0.032	0.029	35.118	0.004	0.004	0.000	0.000	0.000
15	A	15	GLY	0	0.047	0.022	36.196	-0.001	-0.001	0.000	0.000	0.000
16	A	16	THR	0	0.001	0.007	38.022	0.003	0.003	0.000	0.000	0.000
17	A	17	LEU	0	0.072	0.022	38.935	-0.002	-0.002	0.000	0.000	0.000
18	A	18	GLU	-1	-0.784	-0.883	39.175	-0.026	-0.026	0.000	0.000	0.000
19	A	19	SER	0	0.011	0.003	37.430	0.000	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.031	0.029	33.698	-0.003	-0.003	0.000	0.000	0.000
21	A	21	LYS	1	0.837	0.926	34.619	0.023	0.023	0.000	0.000	0.000
22	A	22	SER	0	-0.005	0.004	35.649	0.000	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	0.009	31.297	-0.001	-0.001	0.000	0.000	0.000
24	A	24	THR	0	0.008	-0.011	30.507	-0.003	-0.003	0.000	0.000	0.000
25	A	25	ASN	0	-0.038	-0.013	30.562	0.001	0.001	0.000	0.000	0.000
26	A	26	SER	0	-0.005	-0.009	31.522	-0.003	-0.003	0.000	0.000	0.000
27	A	27	PHE	0	-0.007	-0.011	26.922	-0.005	-0.005	0.000	0.000	0.000
28	A	28	ASN	0	0.000	-0.018	26.633	-0.007	-0.007	0.000	0.000	0.000
29	A	29	ASN	0	-0.034	-0.015	27.521	0.005	0.005	0.000	0.000	0.000
30	A	30	LEU	0	-0.051	-0.001	21.978	0.000	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.889	-0.931	22.552	-0.046	-0.046	0.000	0.000	0.000
32	A	32	PHE	0	0.031	0.007	17.682	-0.013	-0.013	0.000	0.000	0.000
33	A	33	ASP	-1	-0.750	-0.856	14.850	-0.012	-0.012	0.000	0.000	0.000
34	A	34	PRO	0	0.021	0.015	15.137	-0.026	-0.026	0.000	0.000	0.000
35	A	35	SER	0	-0.073	-0.055	12.774	0.003	0.003	0.000	0.000	0.000
36	A	36	LYS	1	0.884	0.933	9.236	0.058	0.058	0.000	0.000	0.000
37	A	37	LEU	0	0.016	0.034	11.027	-0.103	-0.103	0.000	0.000	0.000
38	A	38	ASP	-1	-0.758	-0.858	13.690	-0.099	-0.099	0.000	0.000	0.000
39	A	39	VAL	0	0.021	0.009	15.820	-0.021	-0.021	0.000	0.000	0.000
40	A	40	VAL	0	-0.024	-0.007	19.353	0.023	0.023	0.000	0.000	0.000
41	A	41	VAL	0	0.003	0.006	21.916	-0.006	-0.006	0.000	0.000	0.000
42	A	42	PHE	0	0.006	-0.001	22.639	0.008	0.008	0.000	0.000	0.000
43	A	43	PRO	0	0.012	0.025	27.887	-0.001	-0.001	0.000	0.000	0.000
44	A	44	VAL	0	0.042	0.014	31.574	0.001	0.001	0.000	0.000	0.000
45	A	45	SER	0	0.011	-0.004	34.056	0.002	0.002	0.000	0.000	0.000
46	A	46	VAL	0	0.008	0.008	35.037	0.002	0.002	0.000	0.000	0.000
47	A	47	HIS	0	-0.021	-0.008	35.181	0.004	0.004	0.000	0.000	0.000
48	A	48	TYR	0	-0.018	-0.017	28.101	-0.003	-0.003	0.000	0.000	0.000
49	A	49	ASP	-1	-0.723	-0.815	32.547	-0.012	-0.012	0.000	0.000	0.000
50	A	50	HIS	0	0.000	-0.014	34.238	0.002	0.002	0.000	0.000	0.000
51	A	51	THR	0	0.006	-0.017	29.844	-0.001	-0.001	0.000	0.000	0.000
52	A	52	ARG	1	0.793	0.890	24.599	0.028	0.028	0.000	0.000	0.000
53	A	53	LYS	1	0.828	0.923	30.148	0.011	0.011	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	0.019	32.658	0.002	0.002	0.000	0.000	0.000
55	A	55	LEU	0	0.015	0.035	26.710	-0.002	-0.002	0.000	0.000	0.000
56	A	56	GLN	0	0.080	0.039	25.899	0.003	0.003	0.000	0.000	0.000
57	A	57	SER	0	0.055	0.008	23.480	-0.007	-0.007	0.000	0.000	0.000
58	A	58	LYS	1	0.866	0.980	20.608	0.055	0.055	0.000	0.000	0.000
59	A	59	PHE	0	0.021	0.024	20.295	-0.014	-0.014	0.000	0.000	0.000
60	A	60	SER	0	0.020	0.034	19.782	0.008	0.008	0.000	0.000	0.000
61	A	61	THR	0	-0.013	-0.015	22.133	-0.006	-0.006	0.000	0.000	0.000
62	A	62	GLY	0	0.031	0.006	24.675	0.004	0.004	0.000	0.000	0.000
63	A	63	ILE	0	-0.048	-0.026	26.166	0.001	0.001	0.000	0.000	0.000
64	A	64	GLN	0	-0.012	-0.043	27.804	-0.002	-0.002	0.000	0.000	0.000
65	A	65	ASN	0	-0.003	-0.002	29.819	-0.004	-0.004	0.000	0.000	0.000
66	A	66	VAL	0	0.005	0.020	28.220	0.003	0.003	0.000	0.000	0.000
67	A	67	SER	0	-0.012	-0.004	31.264	-0.003	-0.003	0.000	0.000	0.000
68	A	68	LYS	1	0.905	0.955	32.305	0.023	0.023	0.000	0.000	0.000
69	A	69	PHE	0	-0.005	0.032	33.740	0.002	0.002	0.000	0.000	0.000
70	A	70	GLY	0	0.023	0.024	34.956	-0.001	-0.001	0.000	0.000	0.000
71	A	71	ASN	0	0.031	0.021	35.945	-0.004	-0.004	0.000	0.000	0.000
72	A	72	GLY	0	0.032	0.025	38.496	0.001	0.001	0.000	0.000	0.000
73	A	73	SER	0	-0.002	-0.001	42.091	-0.001	-0.001	0.000	0.000	0.000
74	A	74	TYR	0	-0.022	-0.007	40.285	0.000	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.027	0.002	41.457	0.000	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.024	0.027	41.761	-0.001	-0.001	0.000	0.000	0.000
77	A	77	GLU	-1	-0.769	-0.839	36.868	-0.028	-0.028	0.000	0.000	0.000
78	A	78	VAL	0	-0.014	0.005	33.233	0.002	0.002	0.000	0.000	0.000
79	A	79	SER	0	-0.032	-0.036	33.728	-0.003	-0.003	0.000	0.000	0.000
80	A	80	ALA	0	0.055	0.008	28.689	0.000	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.843	-0.878	30.056	0.010	0.010	0.000	0.000	0.000
82	A	82	ILE	0	0.009	0.011	32.216	0.002	0.002	0.000	0.000	0.000
83	A	83	ALA	0	0.038	0.008	29.084	0.001	0.001	0.000	0.000	0.000
84	A	84	LYS	1	0.896	0.961	23.937	-0.021	-0.021	0.000	0.000	0.000
85	A	85	ASP	-1	-0.806	-0.850	28.990	0.011	0.011	0.000	0.000	0.000
86	A	86	LEU	0	-0.006	0.004	31.683	0.001	0.001	0.000	0.000	0.000
87	A	87	ASN	0	-0.022	-0.011	27.196	0.001	0.001	0.000	0.000	0.000
88	A	88	ILE	0	-0.023	0.001	26.721	-0.003	-0.003	0.000	0.000	0.000
89	A	89	GLU	-1	-0.822	-0.896	19.248	-0.019	-0.019	0.000	0.000	0.000
90	A	90	TYR	0	-0.001	-0.033	17.439	-0.005	-0.005	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	0.001	23.240	0.004	0.004	0.000	0.000	0.000
92	A	92	ILE	0	-0.031	0.000	24.054	-0.008	-0.008	0.000	0.000	0.000
93	A	93	ILE	0	-0.029	-0.011	24.968	0.009	0.009	0.000	0.000	0.000
94	A	94	GLY	0	0.081	0.033	26.437	-0.009	-0.009	0.000	0.000	0.000
95	A	95	HIS	0	-0.004	0.011	27.921	0.001	0.001	0.000	0.000	0.000
96	A	96	SER	0	-0.001	-0.016	29.441	0.009	0.009	0.000	0.000	0.000
97	A	97	GLU	-1	-0.789	-0.879	31.729	-0.062	-0.062	0.000	0.000	0.000
98	A	98	ARG	1	0.890	0.932	32.632	0.047	0.047	0.000	0.000	0.000
99	A	99	ARG	1	0.768	0.875	27.792	0.071	0.071	0.000	0.000	0.000
100	A	100	LYS	1	0.937	0.991	34.700	0.051	0.051	0.000	0.000	0.000
101	A	101	TYR	0	-0.027	-0.039	37.460	0.004	0.004	0.000	0.000	0.000
102	A	102	PHE	0	-0.015	-0.008	37.015	0.003	0.003	0.000	0.000	0.000
103	A	103	HIS	0	0.019	0.031	38.507	0.001	0.001	0.000	0.000	0.000
104	A	104	GLU	-1	-0.771	-0.852	31.316	-0.046	-0.046	0.000	0.000	0.000
105	A	105	THR	0	0.004	0.017	34.689	-0.003	-0.003	0.000	0.000	0.000
106	A	106	ASP	-1	-0.718	-0.859	30.723	-0.057	-0.057	0.000	0.000	0.000
107	A	107	GLU	-1	-0.812	-0.880	30.666	-0.024	-0.024	0.000	0.000	0.000
108	A	108	ASP	-1	-0.762	-0.870	32.377	-0.028	-0.028	0.000	0.000	0.000
109	A	109	VAL	0	0.008	0.001	27.096	0.001	0.001	0.000	0.000	0.000
110	A	110	ARG	1	0.809	0.884	27.138	0.021	0.021	0.000	0.000	0.000
111	A	111	GLU	-1	-0.847	-0.928	28.373	-0.015	-0.015	0.000	0.000	0.000
112	A	112	LYS	1	0.816	0.911	29.158	0.039	0.039	0.000	0.000	0.000
113	A	113	LEU	0	0.021	0.023	21.987	0.002	0.002	0.000	0.000	0.000
114	A	114	GLN	0	-0.017	-0.009	25.446	0.003	0.003	0.000	0.000	0.000
115	A	115	ALA	0	0.003	0.000	27.296	0.007	0.007	0.000	0.000	0.000
116	A	116	SER	0	0.023	-0.016	24.954	0.004	0.004	0.000	0.000	0.000
117	A	117	LEU	0	-0.009	0.004	20.632	0.005	0.005	0.000	0.000	0.000
118	A	118	LYS	1	0.947	1.004	23.845	0.003	0.003	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.001	26.769	0.009	0.009	0.000	0.000	0.000
120	A	120	ASN	0	0.006	0.011	22.871	0.003	0.003	0.000	0.000	0.000
121	A	121	LEU	0	-0.017	0.005	22.915	0.002	0.002	0.000	0.000	0.000
122	A	122	LYS	1	0.892	0.964	16.897	0.002	0.002	0.000	0.000	0.000
123	A	123	ALA	0	-0.007	-0.005	19.909	-0.001	-0.001	0.000	0.000	0.000
124	A	124	VAL	0	0.014	0.006	19.841	-0.013	-0.013	0.000	0.000	0.000
125	A	125	VAL	0	0.004	0.001	21.103	0.011	0.011	0.000	0.000	0.000
126	A	126	CYS	0	-0.054	-0.011	22.391	-0.017	-0.017	0.000	0.000	0.000
127	A	127	PHE	0	0.020	0.004	20.940	0.011	0.011	0.000	0.000	0.000
128	A	128	GLY	0	0.019	0.010	26.095	-0.011	-0.011	0.000	0.000	0.000
129	A	129	GLU	-1	-0.732	-0.812	27.811	-0.098	-0.098	0.000	0.000	0.000
130	A	130	SER	0	0.030	-0.006	30.870	-0.004	-0.004	0.000	0.000	0.000
131	A	131	LEU	0	0.017	-0.013	34.234	-0.003	-0.003	0.000	0.000	0.000
132	A	132	GLU	-1	-0.933	-0.960	36.270	-0.048	-0.048	0.000	0.000	0.000
133	A	133	GLN	0	0.056	0.024	33.642	-0.004	-0.004	0.000	0.000	0.000
134	A	134	ARG	1	0.864	0.931	27.811	0.110	0.110	0.000	0.000	0.000
135	A	135	GLU	-1	-0.884	-0.930	34.000	-0.059	-0.059	0.000	0.000	0.000
136	A	136	GLN	0	-0.018	0.020	37.346	0.002	0.002	0.000	0.000	0.000
137	A	137	ASN	0	-0.018	-0.001	33.387	-0.003	-0.003	0.000	0.000	0.000
138	A	138	LYS	1	0.936	0.978	33.127	0.051	0.051	0.000	0.000	0.000
139	A	139	THR	0	0.004	0.001	27.218	0.002	0.002	0.000	0.000	0.000
140	A	140	ILE	0	0.035	0.016	25.880	-0.001	-0.001	0.000	0.000	0.000
141	A	141	GLU	-1	-0.888	-0.928	27.731	-0.054	-0.054	0.000	0.000	0.000
142	A	142	VAL	0	0.001	-0.001	29.973	0.003	0.003	0.000	0.000	0.000
143	A	143	ILE	0	0.026	0.010	23.768	0.002	0.002	0.000	0.000	0.000
144	A	144	THR	0	-0.010	-0.015	25.229	-0.002	-0.002	0.000	0.000	0.000
145	A	145	LYS	1	0.936	0.983	26.299	0.049	0.049	0.000	0.000	0.000
146	A	146	GLN	0	0.027	0.008	27.123	-0.002	-0.002	0.000	0.000	0.000
147	A	147	VAL	0	0.030	0.024	21.151	0.004	0.004	0.000	0.000	0.000
148	A	148	LYS	1	0.878	0.920	24.194	0.053	0.053	0.000	0.000	0.000
149	A	149	ALA	0	0.000	0.027	25.776	0.008	0.008	0.000	0.000	0.000
150	A	150	PHE	0	0.004	0.000	21.096	0.006	0.006	0.000	0.000	0.000
151	A	151	VAL	0	0.015	0.015	19.629	0.005	0.005	0.000	0.000	0.000
152	A	152	ASP	-1	-0.746	-0.828	20.829	-0.017	-0.017	0.000	0.000	0.000
153	A	153	LEU	0	-0.050	-0.022	22.782	0.010	0.010	0.000	0.000	0.000
154	A	154	ILE	0	-0.043	-0.003	16.643	0.005	0.005	0.000	0.000	0.000
155	A	155	ASP	-1	-0.765	-0.876	18.272	0.047	0.047	0.000	0.000	0.000
156	A	156	ASN	0	-0.045	-0.011	13.372	0.011	0.011	0.000	0.000	0.000
157	A	157	PHE	0	0.049	-0.011	11.997	-0.020	-0.020	0.000	0.000	0.000
158	A	158	ASP	-1	-0.735	-0.815	9.503	0.005	0.005	0.000	0.000	0.000
159	A	159	ASN	0	-0.020	-0.003	12.274	-0.031	-0.031	0.000	0.000	0.000
160	A	160	VAL	0	0.021	0.017	15.659	0.004	0.004	0.000	0.000	0.000
161	A	161	ILE	0	-0.025	0.008	15.216	-0.023	-0.023	0.000	0.000	0.000
162	A	162	LEU	0	-0.009	-0.001	16.918	0.026	0.026	0.000	0.000	0.000
163	A	163	VAL	0	0.028	0.012	18.704	-0.024	-0.024	0.000	0.000	0.000
164	A	164	TYR	0	0.026	-0.011	21.426	0.017	0.017	0.000	0.000	0.000
165	A	165	GLU	-1	-0.718	-0.837	23.215	-0.095	-0.095	0.000	0.000	0.000
166	A	166	PRO	0	0.010	0.024	26.095	0.007	0.007	0.000	0.000	0.000
167	A	167	LEU	0	0.014	-0.005	28.601	0.005	0.005	0.000	0.000	0.000
168	A	168	TRP	0	-0.023	-0.007	28.597	0.009	0.009	0.000	0.000	0.000
169	A	169	ALA	0	-0.053	-0.001	31.011	0.004	0.004	0.000	0.000	0.000
170	A	170	ILE	0	0.009	0.014	29.667	-0.003	-0.003	0.000	0.000	0.000
171	A	171	GLY	0	0.003	-0.008	33.970	0.004	0.004	0.000	0.000	0.000
172	A	172	THR	0	-0.072	-0.061	35.994	0.004	0.004	0.000	0.000	0.000
173	A	173	GLY	0	-0.019	-0.007	37.972	0.003	0.003	0.000	0.000	0.000
174	A	174	LYS	1	0.900	0.962	35.166	0.066	0.066	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.013	32.730	-0.003	-0.003	0.000	0.000	0.000
176	A	176	ALA	0	0.040	0.021	27.776	0.001	0.001	0.000	0.000	0.000
177	A	177	THR	0	0.006	-0.009	27.853	-0.006	-0.006	0.000	0.000	0.000
178	A	178	PRO	0	0.076	0.019	22.949	-0.004	-0.004	0.000	0.000	0.000
179	A	179	GLU	-1	-0.878	-0.934	22.761	-0.214	-0.214	0.000	0.000	0.000
180	A	180	GLN	0	-0.006	-0.009	23.770	-0.003	-0.003	0.000	0.000	0.000
181	A	181	ALA	0	0.016	0.018	22.646	0.003	0.003	0.000	0.000	0.000
182	A	182	GLN	0	0.064	0.027	16.900	-0.021	-0.021	0.000	0.000	0.000
183	A	183	LEU	0	-0.040	-0.012	20.014	-0.010	-0.010	0.000	0.000	0.000
184	A	184	VAL	0	0.039	0.027	22.001	0.002	0.002	0.000	0.000	0.000
185	A	185	HIS	0	-0.024	-0.016	17.112	0.035	0.035	0.000	0.000	0.000
186	A	186	LYS	1	0.949	0.991	17.023	0.259	0.259	0.000	0.000	0.000
187	A	187	GLU	-1	-0.934	-0.976	18.232	-0.132	-0.132	0.000	0.000	0.000
188	A	188	ILE	0	-0.020	-0.009	18.278	0.015	0.015	0.000	0.000	0.000
189	A	189	ARG	1	0.780	0.872	11.764	0.505	0.505	0.000	0.000	0.000
190	A	190	LYS	1	0.929	0.971	16.258	0.133	0.133	0.000	0.000	0.000
191	A	191	ILE	0	0.008	0.010	18.343	0.022	0.022	0.000	0.000	0.000
192	A	192	VAL	0	0.014	0.017	15.319	0.020	0.020	0.000	0.000	0.000
193	A	193	LYS	1	0.916	0.969	14.708	0.172	0.172	0.000	0.000	0.000
194	A	194	ASP	-1	-0.837	-0.910	16.565	-0.069	-0.069	0.000	0.000	0.000
195	A	195	THR	0	-0.103	-0.052	19.944	0.017	0.017	0.000	0.000	0.000
196	A	196	CYS	0	-0.049	0.003	16.922	0.012	0.012	0.000	0.000	0.000
197	A	197	GLY	0	0.064	0.032	15.767	0.028	0.028	0.000	0.000	0.000
198	A	198	GLU	-1	-0.934	-0.964	11.539	-0.152	-0.152	0.000	0.000	0.000
199	A	199	LYS	1	0.898	0.964	8.340	-0.350	-0.350	0.000	0.000	0.000
200	A	200	GLN	0	0.078	0.039	9.454	-0.067	-0.067	0.000	0.000	0.000
201	A	201	ALA	0	0.017	0.013	11.662	-0.048	-0.048	0.000	0.000	0.000
202	A	202	ASN	0	0.026	0.017	7.420	-0.102	-0.102	0.000	0.000	0.000
203	A	203	GLN	0	-0.047	-0.005	7.503	-0.238	-0.238	0.000	0.000	0.000
204	A	204	ILE	0	-0.032	0.001	8.514	-0.042	-0.042	0.000	0.000	0.000
205	A	205	ARG	1	0.799	0.894	10.441	0.222	0.222	0.000	0.000	0.000
206	A	206	ILE	0	-0.040	-0.021	13.031	0.078	0.078	0.000	0.000	0.000
207	A	207	LEU	0	-0.039	-0.006	16.057	-0.030	-0.030	0.000	0.000	0.000
208	A	208	TYR	0	0.039	0.037	18.437	0.028	0.028	0.000	0.000	0.000
209	A	209	GLY	0	0.019	0.003	21.486	0.004	0.004	0.000	0.000	0.000
210	A	210	GLY	0	0.010	-0.009	24.656	0.015	0.015	0.000	0.000	0.000
211	A	211	SER	0	-0.005	0.001	27.000	-0.003	-0.003	0.000	0.000	0.000
212	A	212	VAL	0	0.025	0.026	23.679	-0.008	-0.008	0.000	0.000	0.000
213	A	213	ASN	0	-0.006	-0.041	26.773	0.006	0.006	0.000	0.000	0.000
214	A	214	THR	0	0.004	-0.015	26.724	-0.009	-0.009	0.000	0.000	0.000
215	A	215	GLU	-1	-0.872	-0.916	27.291	-0.111	-0.111	0.000	0.000	0.000
216	A	216	ASN	0	-0.007	-0.002	26.521	-0.009	-0.009	0.000	0.000	0.000
217	A	217	CYS	0	-0.004	0.043	22.392	-0.014	-0.014	0.000	0.000	0.000
218	A	218	SER	0	0.081	0.031	20.842	-0.028	-0.028	0.000	0.000	0.000
219	A	219	SER	0	-0.065	-0.048	20.395	-0.020	-0.020	0.000	0.000	0.000
220	A	220	LEU	0	-0.034	-0.021	21.002	-0.013	-0.013	0.000	0.000	0.000
221	A	221	ILE	0	-0.015	-0.001	15.299	-0.013	-0.013	0.000	0.000	0.000
222	A	222	GLN	0	0.033	0.028	14.817	-0.017	-0.017	0.000	0.000	0.000
223	A	223	GLN	0	-0.017	-0.001	16.055	-0.040	-0.040	0.000	0.000	0.000
224	A	224	GLU	-1	-0.849	-0.901	12.357	-0.569	-0.569	0.000	0.000	0.000
225	A	225	ASP	-1	-0.768	-0.852	12.629	-0.544	-0.544	0.000	0.000	0.000
226	A	226	ILE	0	-0.017	-0.001	14.718	0.047	0.047	0.000	0.000	0.000
227	A	227	ASP	-1	-0.724	-0.832	11.873	-0.689	-0.689	0.000	0.000	0.000
228	A	228	GLY	0	0.058	0.015	13.998	0.004	0.004	0.000	0.000	0.000
229	A	229	PHE	0	-0.004	-0.022	17.045	0.013	0.013	0.000	0.000	0.000
230	A	230	LEU	0	-0.033	0.013	20.654	0.007	0.007	0.000	0.000	0.000
231	A	231	VAL	0	-0.019	-0.007	23.266	0.005	0.005	0.000	0.000	0.000
232	A	232	GLY	0	0.044	0.027	25.970	0.008	0.008	0.000	0.000	0.000
233	A	233	ASN	0	0.018	0.001	29.692	0.001	0.001	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.001	28.762	0.005	0.005	0.000	0.000	0.000
235	A	235	SER	0	-0.035	-0.022	27.395	0.002	0.002	0.000	0.000	0.000
236	A	236	LEU	0	-0.030	-0.008	28.982	0.005	0.005	0.000	0.000	0.000
237	A	237	LYS	1	0.871	0.950	31.473	0.082	0.082	0.000	0.000	0.000
238	A	238	GLU	-1	-0.774	-0.899	30.735	-0.057	-0.057	0.000	0.000	0.000
239	A	239	SER	0	0.026	0.018	29.907	-0.005	-0.005	0.000	0.000	0.000
240	A	240	PHE	0	0.014	0.009	23.551	-0.009	-0.009	0.000	0.000	0.000
241	A	241	VAL	0	-0.013	-0.011	25.015	-0.012	-0.012	0.000	0.000	0.000
242	A	242	ASP	-1	-0.886	-0.933	24.045	-0.113	-0.113	0.000	0.000	0.000
243	A	243	ILE	0	-0.008	-0.016	22.532	-0.015	-0.015	0.000	0.000	0.000
244	A	244	ILE	0	-0.035	0.000	19.638	-0.022	-0.022	0.000	0.000	0.000
245	A	245	LYS	1	0.982	0.983	19.233	0.118	0.118	0.000	0.000	0.000
246	A	246	SER	0	-0.066	-0.037	19.382	-0.023	-0.023	0.000	0.000	0.000
247	A	247	ALA	0	0.032	0.027	15.638	-0.029	-0.029	0.000	0.000	0.000
248	A	248	MET	-1	-0.952	-0.938	14.633	-0.332	-0.332	0.000	0.000	0.000
249	A	1249	SO4	-2	-1.703	-1.801	30.670	-0.186	-0.186	0.000	0.000	0.000
250	A	2001	HOH	0	0.037	0.022	6.905	-0.163	-0.163	0.000	0.000	0.000
251	A	2002	HOH	0	-0.048	-0.031	8.347	-0.044	-0.044	0.000	0.000	0.000
252	A	2004	HOH	0	-0.005	-0.013	8.455	-0.084	-0.084	0.000	0.000	0.000
253	A	2005	HOH	0	-0.005	-0.009	13.393	0.010	0.010	0.000	0.000	0.000
254	A	2008	HOH	0	-0.040	-0.040	31.430	0.002	0.002	0.000	0.000	0.000
255	A	2013	HOH	0	0.002	-0.022	29.999	0.002	0.002	0.000	0.000	0.000
256	A	2015	HOH	0	-0.006	-0.008	39.360	0.001	0.001	0.000	0.000	0.000
257	A	2016	HOH	0	-0.033	-0.021	38.327	-0.001	-0.001	0.000	0.000	0.000
258	A	2018	HOH	0	-0.015	-0.014	41.533	0.000	0.000	0.000	0.000	0.000
259	A	2019	HOH	0	0.001	-0.004	40.375	0.000	0.000	0.000	0.000	0.000
260	A	2024	HOH	0	-0.043	-0.030	40.397	0.000	0.000	0.000	0.000	0.000
261	A	2026	HOH	0	-0.022	-0.023	36.402	0.000	0.000	0.000	0.000	0.000
262	A	2028	HOH	0	0.015	0.015	34.889	0.002	0.002	0.000	0.000	0.000
263	A	2031	HOH	0	-0.013	-0.004	35.638	0.001	0.001	0.000	0.000	0.000
264	A	2033	HOH	0	-0.003	-0.007	29.580	0.001	0.001	0.000	0.000	0.000
265	A	2034	HOH	0	-0.024	-0.020	34.561	0.000	0.000	0.000	0.000	0.000
266	A	2039	HOH	0	-0.010	0.000	31.416	0.002	0.002	0.000	0.000	0.000
267	A	2041	HOH	0	0.049	0.024	25.456	-0.003	-0.003	0.000	0.000	0.000
268	A	2042	HOH	0	-0.060	-0.042	23.858	0.003	0.003	0.000	0.000	0.000
269	A	2043	HOH	0	-0.035	-0.034	22.434	-0.002	-0.002	0.000	0.000	0.000
270	A	2044	HOH	0	-0.043	-0.030	21.949	-0.003	-0.003	0.000	0.000	0.000
271	A	2049	HOH	0	-0.007	-0.001	20.532	0.002	0.002	0.000	0.000	0.000
272	A	2050	HOH	0	-0.059	-0.041	14.555	0.011	0.011	0.000	0.000	0.000
273	A	2051	HOH	0	0.050	0.029	15.870	0.011	0.011	0.000	0.000	0.000
274	A	2054	HOH	0	-0.012	-0.023	10.644	-0.051	-0.051	0.000	0.000	0.000
275	A	2055	HOH	0	0.023	0.013	11.220	0.010	0.010	0.000	0.000	0.000
276	A	2057	HOH	0	-0.008	-0.010	7.963	-0.037	-0.037	0.000	0.000	0.000
277	A	2059	HOH	0	-0.059	-0.049	13.072	0.012	0.012	0.000	0.000	0.000
278	A	2060	HOH	0	-0.044	-0.039	15.697	0.010	0.010	0.000	0.000	0.000
279	A	2066	HOH	0	0.017	0.011	31.925	-0.001	-0.001	0.000	0.000	0.000
280	A	2067	HOH	0	-0.008	-0.021	33.623	0.002	0.002	0.000	0.000	0.000
281	A	2068	HOH	0	-0.006	-0.001	35.931	0.000	0.000	0.000	0.000	0.000
282	A	2069	HOH	0	0.023	0.026	36.591	0.001	0.001	0.000	0.000	0.000
283	A	2070	HOH	0	0.014	0.006	41.542	-0.001	-0.001	0.000	0.000	0.000
284	A	2071	HOH	0	0.035	0.024	34.604	0.000	0.000	0.000	0.000	0.000
285	A	2073	HOH	0	0.003	0.015	28.472	-0.002	-0.002	0.000	0.000	0.000
286	A	2079	HOH	0	-0.049	-0.049	37.891	0.000	0.000	0.000	0.000	0.000
287	A	2080	HOH	0	-0.026	-0.029	33.303	0.001	0.001	0.000	0.000	0.000
288	A	2085	HOH	0	-0.050	-0.039	33.218	0.001	0.001	0.000	0.000	0.000
289	A	2087	HOH	0	-0.033	-0.025	32.721	0.001	0.001	0.000	0.000	0.000
290	A	2089	HOH	0	-0.006	-0.001	29.063	0.002	0.002	0.000	0.000	0.000
291	A	2090	HOH	0	-0.002	-0.010	22.357	-0.001	-0.001	0.000	0.000	0.000
292	A	2091	HOH	0	-0.022	-0.018	18.961	0.006	0.006	0.000	0.000	0.000
293	A	2093	HOH	0	-0.053	-0.042	27.313	0.002	0.002	0.000	0.000	0.000
294	A	2094	HOH	0	0.025	0.002	18.650	-0.008	-0.008	0.000	0.000	0.000
295	A	2096	HOH	0	0.015	0.025	22.581	-0.002	-0.002	0.000	0.000	0.000
296	A	2098	HOH	0	-0.020	-0.020	32.725	0.000	0.000	0.000	0.000	0.000
297	A	2101	HOH	0	0.014	0.011	37.574	-0.001	-0.001	0.000	0.000	0.000
298	A	2102	HOH	0	-0.078	-0.072	33.050	0.001	0.001	0.000	0.000	0.000
299	A	2103	HOH	0	-0.074	-0.044	35.061	0.001	0.001	0.000	0.000	0.000
300	A	2104	HOH	0	-0.002	-0.017	32.109	0.001	0.001	0.000	0.000	0.000
301	A	2107	HOH	0	-0.027	-0.021	38.719	0.000	0.000	0.000	0.000	0.000
302	A	2109	HOH	0	0.036	0.019	36.241	-0.001	-0.001	0.000	0.000	0.000
303	A	2110	HOH	0	-0.009	-0.009	45.259	0.000	0.000	0.000	0.000	0.000
304	A	2111	HOH	0	0.036	0.023	43.882	0.000	0.000	0.000	0.000	0.000
305	A	2114	HOH	0	-0.037	-0.023	39.900	-0.001	-0.001	0.000	0.000	0.000
306	A	2115	HOH	0	0.012	-0.003	36.876	-0.001	-0.001	0.000	0.000	0.000
307	A	2117	HOH	0	-0.014	-0.029	38.258	-0.001	-0.001	0.000	0.000	0.000
308	A	2118	HOH	0	-0.029	-0.026	39.902	0.000	0.000	0.000	0.000	0.000
309	A	2120	HOH	0	-0.031	-0.023	35.832	-0.001	-0.001	0.000	0.000	0.000
310	A	2121	HOH	0	-0.003	0.005	35.987	-0.001	-0.001	0.000	0.000	0.000
311	A	2124	HOH	0	0.010	0.000	35.182	0.000	0.000	0.000	0.000	0.000
312	A	2126	HOH	0	-0.011	-0.012	31.971	0.001	0.001	0.000	0.000	0.000
313	A	2128	HOH	0	0.008	-0.013	35.196	-0.001	-0.001	0.000	0.000	0.000
314	A	2129	HOH	0	-0.028	-0.029	35.497	-0.001	-0.001	0.000	0.000	0.000
315	A	2130	HOH	0	0.033	0.007	33.016	0.000	0.000	0.000	0.000	0.000
316	A	2131	HOH	0	-0.048	-0.031	28.820	0.002	0.002	0.000	0.000	0.000
317	A	2132	HOH	0	-0.050	-0.033	36.019	0.001	0.001	0.000	0.000	0.000
318	A	2133	HOH	0	-0.048	-0.044	34.326	-0.001	-0.001	0.000	0.000	0.000
319	A	2135	HOH	0	-0.050	-0.037	33.021	0.000	0.000	0.000	0.000	0.000
320	A	2136	HOH	0	-0.035	-0.017	32.152	0.002	0.002	0.000	0.000	0.000
321	A	2137	HOH	0	0.003	0.006	31.268	-0.002	-0.002	0.000	0.000	0.000
322	A	2139	HOH	0	-0.020	-0.014	32.108	0.000	0.000	0.000	0.000	0.000
323	A	2141	HOH	0	0.007	-0.003	24.863	0.003	0.003	0.000	0.000	0.000
324	A	2142	HOH	0	-0.040	-0.024	21.836	0.003	0.003	0.000	0.000	0.000
325	A	2143	HOH	0	0.004	-0.007	24.658	-0.002	-0.002	0.000	0.000	0.000
326	A	2144	HOH	0	-0.071	-0.053	17.521	0.007	0.007	0.000	0.000	0.000
327	A	2145	HOH	0	-0.006	0.021	16.707	0.006	0.006	0.000	0.000	0.000
328	A	2146	HOH	0	-0.003	0.009	14.935	0.000	0.000	0.000	0.000	0.000
329	A	2148	HOH	0	0.022	0.003	27.622	0.003	0.003	0.000	0.000	0.000
330	A	2149	HOH	0	0.017	0.010	32.830	0.002	0.002	0.000	0.000	0.000
331	A	2150	HOH	0	-0.026	-0.021	33.600	0.001	0.001	0.000	0.000	0.000
332	A	2151	HOH	0	-0.086	-0.068	33.965	0.000	0.000	0.000	0.000	0.000
333	A	2155	HOH	0	-0.024	-0.011	41.619	0.000	0.000	0.000	0.000	0.000
334	A	2156	HOH	0	-0.029	-0.017	40.206	-0.001	-0.001	0.000	0.000	0.000
335	A	2159	HOH	0	0.037	0.032	37.342	0.001	0.001	0.000	0.000	0.000
336	A	2160	HOH	0	-0.035	-0.025	42.662	0.000	0.000	0.000	0.000	0.000
337	A	2162	HOH	0	-0.043	-0.028	38.741	0.000	0.000	0.000	0.000	0.000
338	A	2163	HOH	0	-0.026	-0.026	39.288	0.001	0.001	0.000	0.000	0.000
339	A	2165	HOH	0	-0.038	-0.039	30.770	-0.002	-0.002	0.000	0.000	0.000
340	A	2166	HOH	0	-0.044	-0.024	36.375	0.001	0.001	0.000	0.000	0.000
341	A	2168	HOH	0	-0.029	-0.017	33.556	-0.002	-0.002	0.000	0.000	0.000
342	A	2169	HOH	0	-0.021	-0.022	36.787	0.001	0.001	0.000	0.000	0.000
343	A	2170	HOH	0	-0.032	-0.026	32.184	0.001	0.001	0.000	0.000	0.000
344	A	2171	HOH	0	-0.054	-0.052	31.578	0.001	0.001	0.000	0.000	0.000
345	A	2173	HOH	0	0.045	0.023	33.948	0.000	0.000	0.000	0.000	0.000
346	A	2174	HOH	0	-0.036	-0.021	27.535	-0.001	-0.001	0.000	0.000	0.000
347	A	2175	HOH	0	-0.037	-0.024	32.273	-0.002	-0.002	0.000	0.000	0.000
348	A	2176	HOH	0	-0.059	-0.040	34.510	0.001	0.001	0.000	0.000	0.000
349	A	2178	HOH	0	-0.066	-0.043	37.823	0.001	0.001	0.000	0.000	0.000
350	A	2180	HOH	0	0.003	0.003	31.285	0.002	0.002	0.000	0.000	0.000
351	A	2182	HOH	0	-0.027	-0.019	25.227	0.002	0.002	0.000	0.000	0.000
352	A	2183	HOH	0	0.044	0.030	29.843	-0.001	-0.001	0.000	0.000	0.000
353	A	2185	HOH	0	0.025	0.035	21.160	-0.004	-0.004	0.000	0.000	0.000
354	A	2186	HOH	0	-0.034	-0.025	28.256	0.002	0.002	0.000	0.000	0.000
355	A	2187	HOH	0	-0.039	-0.033	30.183	0.002	0.002	0.000	0.000	0.000
356	A	2188	HOH	0	-0.032	-0.023	31.631	0.001	0.001	0.000	0.000	0.000
357	A	2189	HOH	0	-0.024	-0.017	20.137	-0.002	-0.002	0.000	0.000	0.000
358	A	2194	HOH	0	-0.069	-0.069	20.531	0.003	0.003	0.000	0.000	0.000
359	A	2195	HOH	0	-0.024	-0.015	29.786	0.003	0.003	0.000	0.000	0.000
360	A	2196	HOH	0	0.034	0.029	37.662	-0.002	-0.002	0.000	0.000	0.000
361	A	2197	HOH	0	0.013	0.008	35.625	0.000	0.000	0.000	0.000	0.000
362	A	2198	HOH	0	0.041	0.022	38.736	-0.002	-0.002	0.000	0.000	0.000
363	A	2200	HOH	0	-0.035	-0.033	31.767	0.002	0.002	0.000	0.000	0.000
364	A	2201	HOH	0	-0.008	0.002	33.408	0.001	0.001	0.000	0.000	0.000
365	A	2202	HOH	0	0.015	0.013	32.191	-0.001	-0.001	0.000	0.000	0.000
366	A	2203	HOH	0	-0.037	-0.025	34.083	0.001	0.001	0.000	0.000	0.000
367	A	2205	HOH	0	-0.053	-0.032	41.340	0.000	0.000	0.000	0.000	0.000
368	A	2206	HOH	0	-0.037	-0.025	38.422	0.001	0.001	0.000	0.000	0.000
369	A	2208	HOH	0	-0.037	-0.026	38.594	0.001	0.001	0.000	0.000	0.000
370	A	2209	HOH	0	-0.037	-0.041	38.078	-0.001	-0.001	0.000	0.000	0.000
371	A	2210	HOH	0	-0.011	-0.013	31.319	0.000	0.000	0.000	0.000	0.000
372	A	2211	HOH	0	0.008	0.001	29.740	0.003	0.003	0.000	0.000	0.000
373	A	2212	HOH	0	0.016	0.005	29.806	0.001	0.001	0.000	0.000	0.000
374	A	2213	HOH	0	0.015	0.010	31.178	0.000	0.000	0.000	0.000	0.000
375	A	2214	HOH	0	-0.058	-0.032	35.329	0.000	0.000	0.000	0.000	0.000
376	A	2216	HOH	0	-0.042	-0.031	30.438	0.000	0.000	0.000	0.000	0.000
377	A	2219	HOH	0	-0.036	-0.025	29.310	0.001	0.001	0.000	0.000	0.000
378	A	2220	HOH	0	0.025	0.015	24.157	-0.002	-0.002	0.000	0.000	0.000
379	A	2221	HOH	0	0.011	0.012	25.604	0.001	0.001	0.000	0.000	0.000
380	A	2223	HOH	0	-0.038	-0.045	25.736	-0.001	-0.001	0.000	0.000	0.000
381	A	2226	HOH	0	-0.050	-0.033	24.988	0.002	0.002	0.000	0.000	0.000
382	A	2228	HOH	0	-0.036	-0.035	19.489	0.001	0.001	0.000	0.000	0.000
383	A	2230	HOH	0	-0.010	-0.003	15.809	-0.002	-0.002	0.000	0.000	0.000
384	A	2231	HOH	0	0.005	0.001	17.925	-0.005	-0.005	0.000	0.000	0.000
385	A	2232	HOH	0	-0.043	-0.023	18.588	0.005	0.005	0.000	0.000	0.000
386	A	2234	HOH	0	-0.001	-0.007	12.564	-0.023	-0.023	0.000	0.000	0.000
387	A	2235	HOH	0	0.020	0.019	11.897	-0.017	-0.017	0.000	0.000	0.000
388	A	2236	HOH	0	-0.056	-0.037	7.407	0.052	0.052	0.000	0.000	0.000
389	A	2237	HOH	0	-0.004	-0.008	11.652	-0.016	-0.016	0.000	0.000	0.000
390	A	2239	HOH	0	-0.028	-0.030	9.464	-0.018	-0.018	0.000	0.000	0.000
391	A	2240	HOH	0	-0.074	-0.058	13.623	0.002	0.002	0.000	0.000	0.000
392	A	2241	HOH	0	0.017	0.013	18.666	0.002	0.002	0.000	0.000	0.000
393	A	2242	HOH	0	0.000	0.015	29.327	0.003	0.003	0.000	0.000	0.000
394	A	2243	HOH	0	-0.008	-0.009	28.658	0.001	0.001	0.000	0.000	0.000
395	A	2244	HOH	0	-0.033	-0.018	37.008	0.001	0.001	0.000	0.000	0.000
396	A	2245	HOH	0	0.051	0.034	34.853	0.000	0.000	0.000	0.000	0.000
397	A	2246	HOH	0	-0.007	-0.013	35.510	0.002	0.002	0.000	0.000	0.000
398	A	2247	HOH	0	0.038	0.030	29.635	0.001	0.001	0.000	0.000	0.000
399	A	2248	HOH	0	-0.057	-0.045	26.910	-0.005	-0.005	0.000	0.000	0.000
400	A	2249	HOH	0	0.033	0.029	28.089	0.000	0.000	0.000	0.000	0.000
401	A	2252	HOH	0	0.002	-0.008	26.382	0.005	0.005	0.000	0.000	0.000
402	A	2254	HOH	0	-0.036	-0.025	22.088	-0.004	-0.004	0.000	0.000	0.000
403	A	2256	HOH	0	-0.060	-0.042	15.785	0.014	0.014	0.000	0.000	0.000
404	A	2262	HOH	0	0.026	0.013	23.155	0.002	0.002	0.000	0.000	0.000
405	A	2265	HOH	0	-0.033	-0.020	18.029	0.006	0.006	0.000	0.000	0.000
406	A	2267	HOH	0	-0.076	-0.063	21.800	-0.003	-0.003	0.000	0.000	0.000
407	A	2268	HOH	0	-0.014	-0.015	23.508	-0.001	-0.001	0.000	0.000	0.000
408	A	2270	HOH	0	-0.039	-0.026	18.799	0.005	0.005	0.000	0.000	0.000
409	A	2274	HOH	0	-0.033	-0.022	6.140	0.092	0.092	0.000	0.000	0.000
410	A	2276	HOH	0	-0.035	-0.027	13.989	0.009	0.009	0.000	0.000	0.000
411	A	2277	HOH	0	-0.010	-0.017	16.584	0.001	0.001	0.000	0.000	0.000
412	A	2278	HOH	0	-0.012	-0.017	11.935	0.021	0.021	0.000	0.000	0.000
413	A	2280	HOH	0	-0.019	-0.009	9.735	-0.085	-0.085	0.000	0.000	0.000
414	A	2281	HOH	0	-0.003	-0.012	11.003	0.013	0.013	0.000	0.000	0.000
415	A	2282	HOH	0	0.029	0.016	10.937	-0.002	-0.002	0.000	0.000	0.000
416	A	2283	HOH	0	0.000	-0.017	27.411	0.002	0.002	0.000	0.000	0.000
417	A	2284	HOH	0	-0.006	0.000	27.242	0.000	0.000	0.000	0.000	0.000
418	A	2285	HOH	0	-0.013	-0.006	30.035	-0.003	-0.003	0.000	0.000	0.000
419	A	2286	HOH	0	0.017	0.018	30.996	-0.001	-0.001	0.000	0.000	0.000
420	A	2287	HOH	0	0.006	0.014	31.552	-0.001	-0.001	0.000	0.000	0.000
421	A	2288	HOH	0	-0.010	-0.006	25.354	-0.007	-0.007	0.000	0.000	0.000
422	A	2289	HOH	0	-0.012	-0.023	26.402	-0.004	-0.004	0.000	0.000	0.000
423	A	2290	HOH	0	0.039	0.019	30.161	-0.001	-0.001	0.000	0.000	0.000
424	A	2291	HOH	0	-0.004	-0.004	25.284	-0.006	-0.006	0.000	0.000	0.000
425	A	2292	HOH	0	-0.038	-0.029	18.922	-0.006	-0.006	0.000	0.000	0.000
426	A	2293	HOH	0	-0.023	-0.015	26.470	0.003	0.003	0.000	0.000	0.000
427	A	2294	HOH	0	0.017	0.007	13.931	-0.043	-0.043	0.000	0.000	0.000
428	A	2295	HOH	0	-0.068	-0.050	13.301	-0.038	-0.038	0.000	0.000	0.000
429	A	2297	HOH	0	0.006	0.007	17.876	-0.020	-0.020	0.000	0.000	0.000
430	A	2298	HOH	0	-0.079	-0.060	11.997	-0.052	-0.052	0.000	0.000	0.000
431	A	2299	HOH	0	0.013	0.005	11.538	-0.049	-0.049	0.000	0.000	0.000
432	A	2300	HOH	0	-0.069	-0.049	14.537	0.030	0.030	0.000	0.000	0.000
433	A	2301	HOH	0	-0.009	-0.012	14.261	0.023	0.023	0.000	0.000	0.000
434	A	2302	HOH	0	-0.008	-0.012	26.573	0.005	0.005	0.000	0.000	0.000
435	A	2304	HOH	0	-0.030	-0.030	35.203	0.001	0.001	0.000	0.000	0.000
436	A	2305	HOH	0	0.012	0.008	31.725	0.003	0.003	0.000	0.000	0.000
437	A	2307	HOH	0	-0.011	-0.014	35.649	0.000	0.000	0.000	0.000	0.000
438	A	2308	HOH	0	0.043	0.021	35.451	-0.002	-0.002	0.000	0.000	0.000
439	A	2309	HOH	0	0.020	0.011	33.914	-0.002	-0.002	0.000	0.000	0.000
440	A	2310	HOH	0	0.012	-0.004	29.696	-0.002	-0.002	0.000	0.000	0.000
441	A	2311	HOH	0	-0.047	-0.031	23.905	-0.002	-0.002	0.000	0.000	0.000
442	A	2313	HOH	0	-0.045	-0.029	15.397	-0.025	-0.025	0.000	0.000	0.000
443	A	2314	HOH	0	-0.017	-0.009	18.870	-0.004	-0.004	0.000	0.000	0.000
444	A	2315	HOH	0	-0.006	-0.003	12.151	-0.021	-0.021	0.000	0.000	0.000
445	A	2317	HOH	0	-0.020	-0.027	27.914	-0.003	-0.003	0.000	0.000	0.000
446	A	2318	HOH	0	-0.005	-0.013	32.745	0.001	0.001	0.000	0.000	0.000
447	A	2319	HOH	0	-0.036	-0.042	29.449	0.003	0.003	0.000	0.000	0.000
448	B	2026	HOH	0	-0.013	-0.006	38.859	0.000	0.000	0.000	0.000	0.000
449	B	2083	HOH	0	-0.032	-0.025	38.398	0.001	0.001	0.000	0.000	0.000
450	B	2085	HOH	0	-0.033	-0.024	39.823	0.001	0.001	0.000	0.000	0.000
451	B	2087	HOH	0	-0.005	-0.006	37.476	0.000	0.000	0.000	0.000	0.000
452	B	2132	HOH	0	0.021	0.022	35.509	-0.001	-0.001	0.000	0.000	0.000
453	B	2135	HOH	0	0.008	0.002	34.215	0.001	0.001	0.000	0.000	0.000
454	B	2137	HOH	0	0.008	0.018	39.245	-0.001	-0.001	0.000	0.000	0.000
455	B	2175	HOH	0	0.035	0.021	40.874	0.000	0.000	0.000	0.000	0.000
456	B	2176	HOH	0	-0.032	-0.021	44.906	0.000	0.000	0.000	0.000	0.000

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