FMO DATABASE

FMODB ID: PZ7RN

Calculation Name: 4P5P-A-Xray41

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4P5P

Chain ID: A

ChEMBL ID:

UniProt ID: A0Q664

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	409
LigandCharge	CSD=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3518510.705749
FMO2-HF: Nuclear repulsion	3417019.981392
FMO2-HF: Total energy	-101490.724357
FMO2-MP2: Total energy	-101781.318427

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:MET)

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

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.
-10.894	-2.335	5.565	-4.997	-9.125	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.026

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	3	ASN	0	0.012	0.000	2.931	-2.177	1.407	0.390	-1.583	-2.391	-0.007
4	A	4	VAL	0	-0.005	-0.001	4.823	0.291	0.347	-0.001	-0.007	-0.048	0.000
5	A	5	LEU	0	0.018	0.023	8.373	0.061	0.061	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.051	-0.020	11.421	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.003	0.000	14.353	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.010	-0.018	17.726	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.032	-0.039	20.983	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.011	24.321	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.048	-0.007	26.437	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.812	-0.905	29.841	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.030	-0.004	31.867	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.007	0.010	34.391	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.044	0.024	36.371	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.042	-0.030	38.372	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.054	-0.016	39.950	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.001	-0.015	40.729	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.889	-0.931	37.285	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.949	0.977	34.363	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.007	31.741	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.022	0.006	28.679	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.036	-0.025	21.849	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.017	0.003	25.424	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.029	0.017	22.269	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.054	0.030	22.079	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.069	-0.077	21.456	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.004	0.012	16.517	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.008	-0.027	17.316	0.046	0.046	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.775	0.862	17.509	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.017	-0.004	16.268	0.061	0.061	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.069	0.061	11.401	0.116	0.116	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.025	-0.041	12.567	0.103	0.103	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.045	-0.010	14.081	0.097	0.097	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.002	-0.002	9.580	0.093	0.093	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.004	0.032	7.799	0.294	0.294	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.754	-0.861	6.627	2.679	2.679	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.920	0.952	4.763	-0.257	-0.053	-0.001	-0.016	-0.186	0.000
39	A	39	ASN	0	-0.026	0.006	2.981	-3.097	-1.646	1.533	-1.022	-1.962	-0.004
40	A	40	ILE	0	-0.017	0.004	2.491	-2.010	-0.908	2.852	-1.234	-2.720	-0.022
41	A	41	ASN	0	0.018	0.015	3.748	-0.362	0.435	0.242	-0.214	-0.825	0.000
42	A	42	ILE	0	-0.072	-0.036	5.080	-0.912	-0.896	0.002	-0.015	-0.002	0.000
43	A	43	ASP	-1	-0.835	-0.875	8.521	-0.746	-0.746	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.011	-0.016	10.617	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.028	0.001	14.319	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	0.021	17.073	0.032	0.032	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.007	0.003	20.704	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.039	-0.033	23.109	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.012	0.019	22.081	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.018	0.006	23.076	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.862	-0.923	23.732	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.004	0.003	20.055	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.016	0.026	24.651	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.018	-0.005	25.139	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.750	-0.856	27.958	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.076	0.039	30.527	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.015	0.012	32.868	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.086	-0.024	27.983	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.010	-0.011	27.626	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.004	0.025	30.187	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.038	0.010	31.891	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.872	-0.926	29.717	0.070	0.070	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.778	-0.871	24.493	0.160	0.160	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.007	0.011	20.926	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.003	-0.014	18.428	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.019	0.000	21.043	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.833	-0.907	23.119	0.070	0.070	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.905	0.962	16.458	-0.252	-0.252	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.012	-0.008	15.984	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.006	-0.002	19.540	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.017	-0.007	21.890	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.795	-0.872	15.287	0.057	0.057	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.894	-0.967	18.906	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.056	-0.030	12.879	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.013	13.815	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.945	0.979	17.394	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.008	0.001	18.844	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.003	0.013	14.243	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.036	-0.006	18.786	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.899	0.974	21.928	0.065	0.065	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.047	-0.014	21.715	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.038	0.049	19.490	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.001	-0.004	16.715	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.004	-0.010	18.975	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.028	0.000	17.208	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.862	0.938	18.702	0.150	0.150	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.795	-0.850	19.221	-0.284	-0.284	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.017	0.018	13.785	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.018	-0.008	13.567	0.062	0.062	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.040	0.004	12.539	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.814	0.891	12.191	0.413	0.413	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.869	-0.901	8.431	-1.746	-1.746	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.098	-0.054	7.221	-0.494	-0.494	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.795	-0.878	5.896	-2.314	-2.314	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.002	-0.013	9.130	0.293	0.293	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.009	0.018	11.200	-0.099	-0.099	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.035	-0.016	13.173	0.071	0.071	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.014	-0.005	15.788	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.030	0.013	19.247	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.062	0.020	20.779	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.032	0.013	24.585	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.010	-0.016	27.631	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.030	0.037	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.013	-0.024	24.907	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.007	0.016	27.581	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.006	0.006	30.742	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.788	-0.867	27.088	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.051	0.018	21.974	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.052	0.049	26.538	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.068	0.023	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.013	0.035	24.008	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.090	0.033	25.613	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.013	-0.005	21.160	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.003	0.019	20.908	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.002	0.006	21.467	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.023	0.017	22.251	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.811	0.889	17.053	0.314	0.314	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.039	0.019	17.530	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.005	0.009	19.148	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.771	-0.844	15.778	-0.456	-0.456	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.033	0.015	12.605	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.016	0.007	15.882	0.032	0.032	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.045	0.005	18.965	0.029	0.029	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.796	0.919	10.855	0.828	0.828	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.021	0.003	14.728	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.031	0.014	13.301	0.050	0.050	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.043	-0.022	13.015	0.052	0.052	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.005	0.007	14.401	-0.070	-0.070	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.032	0.013	16.784	0.044	0.044	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.028	-0.007	18.074	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.004	0.012	21.004	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	CSD	-1	-0.776	-0.810	23.151	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.804	0.809	26.774	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.042	0.039	23.524	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.038	-0.021	23.946	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.042	0.004	25.409	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.060	-0.017	22.608	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.034	-0.005	21.292	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.009	0.023	25.189	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.003	0.011	28.419	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.029	0.015	23.344	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.903	0.968	26.572	0.061	0.061	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.696	-0.816	27.102	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.016	-0.021	28.109	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.077	-0.045	30.087	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.002	0.004	31.807	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.043	-0.033	31.917	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.013	-0.023	29.688	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.010	0.002	23.007	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.012	-0.008	25.463	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.865	0.950	27.775	0.032	0.032	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.948	-0.994	30.457	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.817	0.922	24.809	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.953	-0.971	28.223	0.093	0.093	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.042	-0.011	26.310	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.008	-0.019	26.787	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.022	-0.002	27.591	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.008	0.002	28.661	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.001	0.003	30.978	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.043	0.004	34.379	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.018	0.007	37.717	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.719	-0.828	33.099	0.074	0.074	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.735	-0.837	34.726	0.021	0.021	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.928	0.963	37.207	-0.032	-0.032	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.071	-0.018	38.669	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.037	-0.016	35.651	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.001	0.005	39.000	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.019	0.004	36.077	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.008	0.006	39.129	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.939	-0.975	40.575	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	0.001	38.477	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.019	-0.003	35.032	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.041	-0.014	34.945	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.004	-0.006	31.459	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.010	0.020	36.160	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.009	-0.016	28.963	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.761	-0.885	33.032	0.039	0.039	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.751	-0.854	34.428	0.017	0.017	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.010	0.007	33.389	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.017	0.002	28.752	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.027	0.001	32.474	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.842	-0.891	35.635	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.033	-0.014	31.731	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.002	0.008	33.175	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.023	0.012	30.288	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.919	0.967	31.573	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.047	0.015	31.218	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.013	0.005	31.642	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.022	0.010	31.937	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.009	0.028	32.250	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.021	-0.025	33.965	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.878	-0.933	34.727	0.071	0.071	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.048	-0.037	32.576	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.037	0.005	32.149	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.026	0.004	25.741	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.018	-0.023	27.509	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.011	-0.004	21.627	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.831	0.952	24.774	-0.110	-0.110	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.007	-0.035	20.113	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.769	-0.839	22.907	0.083	0.083	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.001	-0.015	21.865	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.813	0.907	13.589	-0.219	-0.219	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.002	0.013	18.229	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.040	-0.019	16.860	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.039	0.010	20.684	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	-0.005	22.955	0.021	0.021	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.031	0.021	24.656	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.012	0.002	27.230	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.065	0.040	25.892	0.016	0.016	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.052	0.023	25.852	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.041	-0.003	25.162	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.000	0.010	21.454	0.019	0.019	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.032	-0.018	20.319	0.030	0.030	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.818	-0.913	19.626	0.308	0.308	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.007	0.019	18.509	0.027	0.027	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.012	0.005	15.825	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.892	0.959	15.168	-0.281	-0.281	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.058	0.033	15.904	0.065	0.065	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.034	0.013	12.530	0.024	0.024	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.843	0.933	9.447	-1.329	-1.329	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.019	-0.014	11.252	0.140	0.140	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.014	0.016	13.432	0.015	0.015	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.053	-0.020	7.846	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.111	-0.056	6.209	0.196	0.196	0.000	0.000	0.000	0.000
225	A	225	ASN	-1	-0.915	-0.942	10.725	0.517	0.517	0.000	0.000	0.000	0.000
226	A	302	HOH	0	-0.066	-0.071	29.972	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	303	HOH	0	-0.037	-0.050	28.458	0.004	0.004	0.000	0.000	0.000	0.000
228	A	304	HOH	0	-0.009	-0.027	13.022	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	305	HOH	0	-0.026	-0.040	23.243	0.009	0.009	0.000	0.000	0.000	0.000
230	A	306	HOH	0	-0.033	-0.036	2.521	-1.195	-0.023	0.549	-0.866	-0.855	-0.009
231	A	307	HOH	0	0.026	0.031	21.930	0.013	0.013	0.000	0.000	0.000	0.000
232	A	308	HOH	0	-0.027	-0.033	30.007	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	309	HOH	0	-0.037	-0.038	8.886	0.104	0.104	0.000	0.000	0.000	0.000
234	A	310	HOH	0	-0.064	-0.046	39.410	0.000	0.000	0.000	0.000	0.000	0.000
235	A	311	HOH	0	-0.010	-0.021	33.459	0.001	0.001	0.000	0.000	0.000	0.000
236	A	312	HOH	0	0.020	0.000	16.375	0.012	0.012	0.000	0.000	0.000	0.000
237	A	313	HOH	0	-0.043	-0.037	35.911	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	314	HOH	0	0.015	0.016	30.991	0.004	0.004	0.000	0.000	0.000	0.000
239	A	315	HOH	0	-0.060	-0.039	8.557	0.017	0.017	0.000	0.000	0.000	0.000
240	A	316	HOH	0	-0.057	-0.045	38.223	0.001	0.001	0.000	0.000	0.000	0.000
241	A	317	HOH	0	-0.018	-0.027	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	318	HOH	0	-0.008	-0.015	32.673	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	319	HOH	0	0.052	0.053	21.047	0.008	0.008	0.000	0.000	0.000	0.000
244	A	320	HOH	0	-0.019	-0.022	19.812	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	321	HOH	0	0.041	0.029	34.097	0.000	0.000	0.000	0.000	0.000	0.000
246	A	322	HOH	0	-0.042	-0.035	26.305	0.003	0.003	0.000	0.000	0.000	0.000
247	A	323	HOH	0	-0.028	-0.024	20.417	0.000	0.000	0.000	0.000	0.000	0.000
248	A	324	HOH	0	-0.036	-0.028	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	325	HOH	0	-0.033	-0.033	28.589	0.001	0.001	0.000	0.000	0.000	0.000
250	A	326	HOH	0	-0.023	-0.021	35.789	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	327	HOH	0	0.023	0.028	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	328	HOH	0	-0.013	-0.014	27.535	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	329	HOH	0	-0.031	-0.034	10.765	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	330	HOH	0	-0.054	-0.041	11.991	0.061	0.061	0.000	0.000	0.000	0.000
255	A	331	HOH	0	-0.002	-0.007	33.113	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	332	HOH	0	-0.005	-0.013	27.751	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	333	HOH	0	-0.038	-0.027	36.585	0.000	0.000	0.000	0.000	0.000	0.000
258	A	334	HOH	0	0.038	0.032	25.896	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	335	HOH	0	-0.012	-0.007	36.139	0.002	0.002	0.000	0.000	0.000	0.000
260	A	336	HOH	0	-0.055	-0.033	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	337	HOH	0	0.013	0.022	39.746	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	338	HOH	0	-0.035	-0.027	33.296	0.002	0.002	0.000	0.000	0.000	0.000
263	A	339	HOH	0	-0.012	-0.021	35.135	0.001	0.001	0.000	0.000	0.000	0.000
264	A	340	HOH	0	-0.017	-0.018	31.382	0.002	0.002	0.000	0.000	0.000	0.000
265	A	341	HOH	0	0.001	0.010	31.612	0.001	0.001	0.000	0.000	0.000	0.000
266	A	342	HOH	0	0.001	0.010	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	343	HOH	0	-0.007	-0.015	24.870	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	344	HOH	0	-0.056	-0.047	34.119	0.001	0.001	0.000	0.000	0.000	0.000
269	A	345	HOH	0	0.006	0.000	34.357	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	346	HOH	0	0.012	0.008	20.431	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	347	HOH	0	-0.026	-0.017	26.965	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	348	HOH	0	-0.050	-0.035	20.968	0.003	0.003	0.000	0.000	0.000	0.000
273	A	349	HOH	0	-0.032	-0.022	25.587	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	350	HOH	0	-0.049	-0.035	23.736	0.005	0.005	0.000	0.000	0.000	0.000
275	A	351	HOH	0	0.028	0.007	6.854	0.139	0.139	0.000	0.000	0.000	0.000
276	A	352	HOH	0	0.029	0.022	32.846	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	353	HOH	0	-0.073	-0.061	22.387	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	354	HOH	0	-0.030	-0.019	36.380	0.000	0.000	0.000	0.000	0.000	0.000
279	A	355	HOH	0	-0.037	-0.032	12.694	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	356	HOH	0	0.042	0.026	12.159	0.058	0.058	0.000	0.000	0.000	0.000
281	A	357	HOH	0	-0.023	-0.013	5.459	-0.151	-0.122	0.000	-0.002	-0.027	0.000
282	A	358	HOH	0	-0.060	-0.033	35.994	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	359	HOH	0	0.007	0.002	42.871	0.001	0.001	0.000	0.000	0.000	0.000
284	A	360	HOH	0	-0.024	-0.016	31.179	0.002	0.002	0.000	0.000	0.000	0.000
285	A	361	HOH	0	0.018	0.020	25.898	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	362	HOH	0	-0.041	-0.028	23.907	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	363	HOH	0	-0.010	-0.005	4.694	-0.977	-0.927	-0.001	-0.011	-0.039	0.000
288	A	364	HOH	0	-0.008	-0.016	28.026	0.003	0.003	0.000	0.000	0.000	0.000
289	A	365	HOH	0	-0.023	-0.018	38.350	0.000	0.000	0.000	0.000	0.000	0.000
290	A	366	HOH	0	-0.047	-0.026	34.889	0.000	0.000	0.000	0.000	0.000	0.000
291	A	367	HOH	0	0.010	0.013	35.261	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	368	HOH	0	-0.028	-0.018	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	369	HOH	0	0.005	-0.006	29.316	0.002	0.002	0.000	0.000	0.000	0.000
294	A	370	HOH	0	-0.059	-0.034	27.687	0.004	0.004	0.000	0.000	0.000	0.000
295	A	371	HOH	0	0.026	0.017	37.875	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	372	HOH	0	0.005	0.010	27.571	0.001	0.001	0.000	0.000	0.000	0.000
297	A	373	HOH	0	-0.043	-0.033	15.140	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	374	HOH	0	-0.033	-0.026	28.176	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	375	HOH	0	0.042	0.023	28.717	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	376	HOH	0	0.013	0.015	27.185	0.004	0.004	0.000	0.000	0.000	0.000
301	A	377	HOH	0	0.015	0.015	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	378	HOH	0	-0.040	-0.019	14.050	0.018	0.018	0.000	0.000	0.000	0.000
303	A	379	HOH	0	0.017	0.010	35.692	0.002	0.002	0.000	0.000	0.000	0.000
304	A	380	HOH	0	0.035	0.021	12.225	0.018	0.018	0.000	0.000	0.000	0.000
305	A	381	HOH	0	-0.029	-0.017	16.878	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	382	HOH	0	0.004	-0.002	25.284	0.000	0.000	0.000	0.000	0.000	0.000
307	A	383	HOH	0	0.014	0.007	33.513	0.002	0.002	0.000	0.000	0.000	0.000
308	A	384	HOH	0	0.031	0.017	12.288	0.033	0.033	0.000	0.000	0.000	0.000
309	A	385	HOH	0	-0.023	-0.011	37.886	0.002	0.002	0.000	0.000	0.000	0.000
310	A	387	HOH	0	0.001	0.006	23.549	0.006	0.006	0.000	0.000	0.000	0.000
311	A	388	HOH	0	-0.018	-0.011	35.846	0.002	0.002	0.000	0.000	0.000	0.000
312	A	390	HOH	0	-0.024	-0.011	37.512	0.001	0.001	0.000	0.000	0.000	0.000
313	A	391	HOH	0	0.011	0.000	13.378	0.002	0.002	0.000	0.000	0.000	0.000
314	A	398	HOH	0	0.029	0.011	25.691	0.004	0.004	0.000	0.000	0.000	0.000
315	A	399	HOH	0	-0.018	-0.007	3.766	0.956	1.054	0.000	-0.027	-0.070	0.000
316	A	402	HOH	0	-0.029	-0.018	29.293	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	404	HOH	0	0.011	-0.004	34.709	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	405	HOH	0	0.022	0.007	25.939	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	407	HOH	0	0.023	0.025	32.740	0.001	0.001	0.000	0.000	0.000	0.000
320	A	408	HOH	0	0.017	0.005	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	413	HOH	0	0.023	0.016	21.300	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	418	HOH	0	0.019	0.004	22.424	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	419	HOH	0	0.005	-0.004	24.218	0.008	0.008	0.000	0.000	0.000	0.000
324	A	425	HOH	0	-0.011	-0.008	22.962	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	426	HOH	0	-0.008	-0.013	27.431	0.004	0.004	0.000	0.000	0.000	0.000
326	A	427	HOH	0	0.021	0.006	26.582	0.003	0.003	0.000	0.000	0.000	0.000
327	A	428	HOH	0	-0.015	-0.019	30.797	0.001	0.001	0.000	0.000	0.000	0.000
328	A	429	HOH	0	-0.011	-0.014	23.821	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	430	HOH	0	0.010	0.003	30.063	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	431	HOH	0	-0.023	-0.014	14.365	0.001	0.001	0.000	0.000	0.000	0.000
331	A	432	HOH	0	-0.002	-0.008	34.082	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	433	HOH	0	0.002	-0.005	34.942	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	434	HOH	0	-0.042	-0.029	31.376	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	435	HOH	0	-0.017	-0.049	23.120	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	436	HOH	0	-0.026	-0.013	18.459	0.008	0.008	0.000	0.000	0.000	0.000
336	A	437	HOH	0	-0.030	-0.020	25.350	0.001	0.001	0.000	0.000	0.000	0.000
337	A	438	HOH	0	-0.005	-0.008	38.544	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	439	HOH	0	-0.007	0.003	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	440	HOH	0	0.050	0.023	10.788	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	441	HOH	0	-0.074	-0.059	18.533	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	442	HOH	0	0.033	0.022	28.476	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	443	HOH	0	0.037	0.023	27.437	0.002	0.002	0.000	0.000	0.000	0.000
343	A	444	HOH	0	-0.004	-0.009	26.425	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	445	HOH	0	-0.043	-0.037	24.170	0.003	0.003	0.000	0.000	0.000	0.000
345	A	446	HOH	0	-0.024	-0.020	24.609	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	447	HOH	0	0.025	0.021	20.671	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	448	HOH	0	-0.043	-0.033	24.861	0.006	0.006	0.000	0.000	0.000	0.000
348	A	449	HOH	0	0.030	0.016	25.822	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	450	HOH	0	-0.007	-0.003	17.243	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	451	HOH	0	0.009	0.002	17.850	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	452	HOH	0	-0.020	-0.012	39.957	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	453	HOH	0	0.039	0.027	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	454	HOH	0	0.026	0.019	17.375	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	455	HOH	0	-0.057	-0.036	23.619	0.000	0.000	0.000	0.000	0.000	0.000
355	A	456	HOH	0	-0.008	-0.002	30.756	0.001	0.001	0.000	0.000	0.000	0.000
356	A	457	HOH	0	-0.053	-0.049	28.164	0.002	0.002	0.000	0.000	0.000	0.000
357	A	458	HOH	0	0.041	0.024	23.873	0.006	0.006	0.000	0.000	0.000	0.000
358	A	459	HOH	0	-0.047	-0.033	35.547	0.001	0.001	0.000	0.000	0.000	0.000
359	A	460	HOH	0	0.010	0.016	36.955	0.001	0.001	0.000	0.000	0.000	0.000
360	A	461	HOH	0	0.019	0.020	16.486	0.005	0.005	0.000	0.000	0.000	0.000
361	A	462	HOH	0	0.001	0.003	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	463	HOH	0	-0.035	-0.034	39.099	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	464	HOH	0	0.025	0.020	19.428	0.003	0.003	0.000	0.000	0.000	0.000
364	A	465	HOH	0	-0.122	-0.103	26.396	0.001	0.001	0.000	0.000	0.000	0.000
365	A	466	HOH	0	-0.035	-0.022	6.369	-0.101	-0.101	0.000	0.000	0.000	0.000
366	A	467	HOH	0	0.021	0.004	36.836	0.001	0.001	0.000	0.000	0.000	0.000
367	A	468	HOH	0	-0.077	-0.056	35.163	0.002	0.002	0.000	0.000	0.000	0.000
368	A	469	HOH	0	-0.041	-0.021	30.911	0.000	0.000	0.000	0.000	0.000	0.000
369	A	470	HOH	0	0.041	0.024	28.157	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	471	HOH	0	-0.080	-0.083	24.850	0.009	0.009	0.000	0.000	0.000	0.000
371	A	473	HOH	0	-0.041	-0.019	40.438	0.000	0.000	0.000	0.000	0.000	0.000
372	A	474	HOH	0	-0.032	-0.036	25.627	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	475	HOH	0	-0.039	-0.033	28.850	0.002	0.002	0.000	0.000	0.000	0.000
374	A	476	HOH	0	-0.006	0.017	16.725	-0.028	-0.028	0.000	0.000	0.000	0.000
375	A	477	HOH	0	-0.063	-0.053	11.457	0.012	0.012	0.000	0.000	0.000	0.000
376	A	479	HOH	0	-0.015	-0.016	40.014	0.001	0.001	0.000	0.000	0.000	0.000
377	A	480	HOH	0	-0.018	-0.026	39.986	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	481	HOH	0	0.030	0.015	39.942	0.001	0.001	0.000	0.000	0.000	0.000
379	A	482	HOH	0	-0.012	-0.019	39.619	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	483	HOH	0	-0.001	0.003	29.569	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	485	HOH	0	0.002	-0.010	18.527	-0.019	-0.019	0.000	0.000	0.000	0.000
382	A	486	HOH	0	0.042	0.023	12.252	0.017	0.017	0.000	0.000	0.000	0.000
383	A	487	HOH	0	-0.042	-0.023	27.862	0.005	0.005	0.000	0.000	0.000	0.000
384	A	488	HOH	0	0.010	0.019	10.585	0.098	0.098	0.000	0.000	0.000	0.000
385	A	489	HOH	0	-0.027	-0.012	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	490	HOH	0	-0.029	-0.023	21.587	0.007	0.007	0.000	0.000	0.000	0.000
387	A	492	HOH	0	-0.029	-0.019	12.253	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	493	HOH	0	-0.030	-0.019	17.778	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	494	HOH	0	-0.022	-0.029	40.683	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	495	HOH	0	-0.006	-0.008	33.594	0.003	0.003	0.000	0.000	0.000	0.000
391	A	496	HOH	0	0.109	0.140	25.497	0.010	0.010	0.000	0.000	0.000	0.000
392	A	497	HOH	0	-0.036	-0.031	17.467	0.015	0.015	0.000	0.000	0.000	0.000
393	A	498	HOH	0	-0.074	-0.069	26.777	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	499	HOH	0	0.028	0.010	22.598	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	500	HOH	0	-0.054	-0.034	20.412	0.000	0.000	0.000	0.000	0.000	0.000
396	A	501	HOH	0	0.008	0.041	25.257	0.001	0.001	0.000	0.000	0.000	0.000
397	A	503	HOH	0	-0.027	-0.016	12.983	-0.040	-0.040	0.000	0.000	0.000	0.000
398	A	504	HOH	0	0.003	-0.005	31.861	0.005	0.005	0.000	0.000	0.000	0.000
399	A	505	HOH	0	-0.025	-0.020	20.772	0.011	0.011	0.000	0.000	0.000	0.000
400	A	506	HOH	0	0.025	0.013	26.600	0.006	0.006	0.000	0.000	0.000	0.000
401	A	507	HOH	0	-0.074	-0.071	21.787	0.004	0.004	0.000	0.000	0.000	0.000
402	A	509	HOH	0	-0.017	-0.013	39.105	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	510	HOH	0	-0.029	-0.013	14.944	0.035	0.035	0.000	0.000	0.000	0.000
404	A	511	HOH	0	-0.010	-0.014	11.555	-0.012	-0.012	0.000	0.000	0.000	0.000
405	A	512	HOH	0	-0.029	-0.035	19.368	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	513	HOH	0	0.034	0.016	16.643	0.004	0.004	0.000	0.000	0.000	0.000
407	A	514	HOH	0	-0.018	-0.008	35.803	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	515	HOH	0	0.008	0.005	31.798	0.004	0.004	0.000	0.000	0.000	0.000
409	A	517	HOH	0	0.006	0.002	43.010	0.001	0.001	0.000	0.000	0.000	0.000

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