FMO DATABASE

FMODB ID: PL7L9

Calculation Name: 2QMO-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QMO

Chain ID: A

ChEMBL ID:

UniProt ID: O24872

Base Structure: X-ray

Registration Date: 2018-07-26

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	406
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3393721.760262
FMO2-HF: Nuclear repulsion	3292232.647867
FMO2-HF: Total energy	-101489.112395
FMO2-MP2: Total energy	-101776.752923

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:GLY)

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

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.
8.399	-1.303	0.936	10.068	-1.304	-0.012

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.039

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	1	MET	0	0.006	0.013	2.687	10.768	-0.333	0.251	11.040	-0.190	-0.001
4	A	2	LEU	0	-0.043	-0.001	5.419	0.738	0.738	0.000	0.000	0.000	0.000
5	A	3	PHE	0	0.047	0.013	8.687	-0.168	-0.168	0.000	0.000	0.000	0.000
6	A	4	ILE	0	0.010	0.008	11.672	0.057	0.057	0.000	0.000	0.000	0.000
7	A	5	SER	0	0.032	0.015	15.034	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.010	-0.001	18.202	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	7	THR	0	-0.015	-0.005	21.673	0.006	0.006	0.000	0.000	0.000	0.000
10	A	8	ASN	0	0.055	0.045	24.471	0.008	0.008	0.000	0.000	0.000	0.000
11	A	9	THR	0	0.059	0.051	26.042	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	10	ASN	0	0.014	0.001	27.875	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	11	ALA	0	0.006	0.003	24.392	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.048	0.036	25.180	0.000	0.000	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.879	0.928	19.357	0.006	0.006	0.000	0.000	0.000	0.000
16	A	14	THR	0	0.066	0.024	20.114	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	15	THR	0	-0.045	-0.033	20.936	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	16	CYS	0	-0.023	0.001	19.372	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	17	ALA	0	0.044	0.023	16.504	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.861	0.919	16.700	0.130	0.130	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.056	-0.012	18.952	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.039	0.011	12.520	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.043	0.028	14.192	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	22	GLN	0	0.043	0.037	15.222	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	23	TYR	0	0.048	0.010	15.456	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	24	CYS	0	-0.004	-0.009	12.252	0.012	0.012	0.000	0.000	0.000	0.000
27	A	25	ASN	0	0.067	0.042	14.195	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	26	ALA	0	-0.038	-0.002	15.946	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	27	CYS	0	-0.104	-0.044	15.086	0.048	0.048	0.000	0.000	0.000	0.000
30	A	28	GLY	0	-0.012	-0.006	15.552	0.004	0.004	0.000	0.000	0.000	0.000
31	A	29	VAL	0	-0.016	0.007	9.300	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.877	0.952	11.711	0.991	0.991	0.000	0.000	0.000	0.000
33	A	31	THR	0	-0.027	-0.040	10.587	-0.285	-0.285	0.000	0.000	0.000	0.000
34	A	32	ILE	0	-0.030	0.000	11.050	0.147	0.147	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.028	-0.005	12.350	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	34	LEU	0	0.020	0.007	11.833	0.017	0.017	0.000	0.000	0.000	0.000
37	A	35	LYS	1	0.809	0.914	15.259	0.125	0.125	0.000	0.000	0.000	0.000
38	A	36	PRO	0	-0.002	0.013	15.113	0.005	0.005	0.000	0.000	0.000	0.000
39	A	37	ILE	0	0.022	0.011	17.860	0.006	0.006	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.729	-0.872	20.949	-0.112	-0.112	0.000	0.000	0.000	0.000
41	A	39	THR	0	-0.009	0.016	23.775	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	40	GLY	0	0.028	0.013	27.283	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.013	0.004	26.809	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	42	ASN	0	0.033	0.009	30.135	0.001	0.001	0.000	0.000	0.000	0.000
45	A	43	ASP	-1	-0.692	-0.828	28.278	-0.122	-0.122	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.031	-0.004	31.357	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	45	ILE	0	-0.054	-0.024	34.640	0.001	0.001	0.000	0.000	0.000	0.000
48	A	46	ASN	0	-0.010	0.006	31.442	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.025	-0.013	29.950	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.036	-0.057	28.828	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	49	SER	0	0.032	0.017	25.961	0.001	0.001	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.727	-0.867	21.723	-0.096	-0.096	0.000	0.000	0.000	0.000
53	A	51	ALA	0	0.007	0.003	21.172	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	52	HIS	0	-0.023	0.020	22.231	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.047	-0.019	23.579	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	54	PHE	0	0.015	0.005	17.350	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.018	0.003	20.175	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.037	-0.017	21.883	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.713	-0.815	19.931	-0.234	-0.234	0.000	0.000	0.000	0.000
60	A	58	ASN	0	0.050	0.015	17.047	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	59	ARG	1	0.854	0.944	19.242	0.221	0.221	0.000	0.000	0.000	0.000
62	A	60	LEU	0	-0.028	-0.003	21.351	0.011	0.011	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.045	-0.007	15.755	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.751	-0.852	18.680	-0.478	-0.478	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.913	0.943	20.603	0.273	0.273	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.040	-0.026	21.884	0.031	0.031	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.019	0.041	17.654	0.018	0.018	0.000	0.000	0.000	0.000
68	A	66	THR	0	-0.030	-0.030	21.806	0.045	0.045	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.048	0.021	21.929	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	68	LYS	1	0.943	0.975	21.910	0.202	0.202	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.814	-0.887	18.822	-0.342	-0.342	0.000	0.000	0.000	0.000
72	A	70	ILE	0	-0.009	-0.009	17.024	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	71	SER	0	-0.027	0.000	17.817	0.020	0.020	0.000	0.000	0.000	0.000
74	A	72	PHE	0	-0.045	-0.011	15.956	0.003	0.003	0.000	0.000	0.000	0.000
75	A	73	TYR	0	0.002	-0.019	20.206	0.010	0.010	0.000	0.000	0.000	0.000
76	A	74	ARG	1	0.760	0.829	23.389	0.138	0.138	0.000	0.000	0.000	0.000
77	A	75	TYR	0	0.067	0.050	25.199	0.004	0.004	0.000	0.000	0.000	0.000
78	A	76	HIS	0	-0.046	-0.039	29.204	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.792	0.894	32.102	0.014	0.014	0.000	0.000	0.000	0.000
80	A	78	VAL	0	0.056	0.009	30.830	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	79	SER	0	-0.038	0.013	30.417	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.033	0.013	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	81	PRO	0	0.056	0.014	23.413	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.012	0.045	26.378	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	83	ILE	0	-0.032	-0.028	27.827	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	84	ALA	0	0.008	0.004	28.904	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	85	GLN	0	0.027	0.016	27.391	0.004	0.004	0.000	0.000	0.000	0.000
88	A	86	GLN	0	-0.047	-0.020	29.663	0.001	0.001	0.000	0.000	0.000	0.000
89	A	87	GLU	-1	-0.797	-0.891	32.519	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.762	-0.864	32.081	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.836	-0.903	29.873	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	90	PRO	0	-0.019	0.010	31.260	0.001	0.001	0.000	0.000	0.000	0.000
93	A	91	ASN	0	-0.027	-0.011	32.822	0.010	0.010	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.008	0.011	27.977	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.033	0.032	26.316	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	94	ILE	0	-0.018	0.012	21.061	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.743	-0.832	20.548	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	96	THR	0	0.001	-0.046	16.828	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	97	ASP	-1	-0.805	-0.873	15.994	0.043	0.043	0.000	0.000	0.000	0.000
100	A	98	ASN	0	0.022	0.022	15.995	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	99	LEU	0	-0.042	-0.019	15.441	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	100	THR	0	-0.002	-0.010	10.868	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	101	GLN	0	-0.010	0.013	11.305	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.859	0.906	12.658	0.106	0.106	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.005	-0.002	10.513	-0.113	-0.113	0.000	0.000	0.000	0.000
106	A	104	HIS	0	0.072	0.029	5.122	-0.810	-0.810	0.000	0.000	0.000	0.000
107	A	105	ASN	0	-0.008	0.005	8.592	-0.388	-0.388	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.018	-0.008	10.342	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.008	0.014	4.778	0.036	0.086	-0.001	-0.015	-0.034	0.000
110	A	108	LYS	1	0.884	0.955	7.074	0.445	0.445	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.000	0.016	9.427	0.106	0.106	0.000	0.000	0.000	0.000
112	A	110	TYR	0	-0.066	-0.041	9.497	0.353	0.353	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.732	-0.846	7.189	-2.224	-2.224	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.051	-0.024	5.789	-0.766	-0.766	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.004	0.000	6.775	0.357	0.357	0.000	0.000	0.000	0.000
116	A	114	ILE	0	0.000	-0.002	8.244	0.189	0.189	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.000	0.003	9.984	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.835	-0.933	12.548	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.044	0.023	16.010	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	118	ALA	0	0.039	-0.005	17.925	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	119	GLY	0	0.042	0.028	21.666	0.015	0.015	0.000	0.000	0.000	0.000
122	A	120	GLY	0	0.036	0.022	22.105	0.003	0.003	0.000	0.000	0.000	0.000
123	A	121	LEU	0	-0.012	-0.024	17.834	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	122	CYS	0	0.012	0.014	20.886	0.011	0.011	0.000	0.000	0.000	0.000
125	A	123	VAL	0	-0.043	0.005	23.386	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	124	PRO	0	0.025	0.021	23.184	0.006	0.006	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.024	-0.004	18.966	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	126	THR	0	0.003	-0.016	22.803	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.001	-0.018	25.304	0.007	0.007	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.872	-0.901	24.594	0.109	0.109	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.719	-0.784	19.295	0.107	0.107	0.000	0.000	0.000	0.000
132	A	130	ASN	0	0.024	0.007	20.685	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	131	MET	0	-0.038	-0.017	18.562	0.008	0.008	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.003	0.010	15.897	0.015	0.015	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.711	-0.823	15.960	0.260	0.260	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.024	0.015	14.330	0.029	0.029	0.000	0.000	0.000	0.000
137	A	135	ALA	0	0.025	0.002	12.318	0.013	0.013	0.000	0.000	0.000	0.000
138	A	136	LEU	0	-0.029	-0.005	11.234	0.126	0.126	0.000	0.000	0.000	0.000
139	A	137	LYS	1	0.861	0.929	11.922	0.016	0.016	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.024	-0.007	8.918	0.009	0.009	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.879	0.947	7.167	-0.787	-0.787	0.000	0.000	0.000	0.000
142	A	140	ALA	0	0.027	0.034	6.351	0.617	0.617	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.859	0.953	5.015	-2.161	-2.161	0.000	0.000	0.000	0.000
144	A	142	MET	0	-0.031	-0.007	8.822	-0.250	-0.250	0.000	0.000	0.000	0.000
145	A	143	LEU	0	-0.004	0.000	12.383	0.017	0.017	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.026	-0.017	14.531	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.002	-0.006	18.125	0.003	0.003	0.000	0.000	0.000	0.000
148	A	146	SER	0	0.014	-0.010	20.726	0.002	0.002	0.000	0.000	0.000	0.000
149	A	147	HIS	0	-0.023	-0.012	24.245	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.746	-0.866	27.492	0.030	0.030	0.000	0.000	0.000	0.000
151	A	149	ASN	0	0.016	0.021	29.683	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.066	0.024	32.485	0.007	0.007	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.008	-0.006	33.678	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.017	0.012	28.112	0.008	0.008	0.000	0.000	0.000	0.000
155	A	153	ILE	0	0.009	0.000	28.611	0.013	0.013	0.000	0.000	0.000	0.000
156	A	154	ASN	0	0.022	0.011	29.295	0.016	0.016	0.000	0.000	0.000	0.000
157	A	155	ASP	-1	-0.740	-0.826	27.559	0.084	0.084	0.000	0.000	0.000	0.000
158	A	156	CYS	0	-0.020	-0.007	24.825	0.014	0.014	0.000	0.000	0.000	0.000
159	A	157	LEU	0	0.019	0.007	24.688	0.022	0.022	0.000	0.000	0.000	0.000
160	A	158	LEU	0	0.024	0.024	26.453	0.016	0.016	0.000	0.000	0.000	0.000
161	A	159	ASN	0	-0.003	-0.026	21.899	0.017	0.017	0.000	0.000	0.000	0.000
162	A	160	ASP	-1	-0.728	-0.815	21.697	0.289	0.289	0.000	0.000	0.000	0.000
163	A	161	PHE	0	-0.020	-0.012	22.314	0.031	0.031	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.053	0.039	21.094	0.017	0.017	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.012	-0.015	16.497	0.023	0.023	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.896	0.974	18.393	-0.187	-0.187	0.000	0.000	0.000	0.000
167	A	165	SER	0	0.017	0.020	20.400	0.021	0.021	0.000	0.000	0.000	0.000
168	A	166	HIS	0	0.023	0.057	17.386	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	167	GLN	0	-0.009	0.024	15.033	0.098	0.098	0.000	0.000	0.000	0.000
170	A	168	LEU	0	0.051	0.038	11.750	0.085	0.085	0.000	0.000	0.000	0.000
171	A	169	ASP	-1	-0.812	-0.875	9.865	1.281	1.281	0.000	0.000	0.000	0.000
172	A	170	TYR	0	-0.060	-0.054	11.500	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	171	LYS	1	0.834	0.938	13.823	-0.338	-0.338	0.000	0.000	0.000	0.000
174	A	172	ILE	0	0.002	-0.003	15.951	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	173	ALA	0	-0.018	-0.015	18.581	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	174	ILE	0	-0.007	-0.005	20.439	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	175	ASN	0	0.005	0.006	23.538	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	176	LEU	0	-0.002	0.003	24.784	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	177	LYS	1	0.892	0.957	27.849	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	178	GLY	0	0.044	0.003	30.349	0.004	0.004	0.000	0.000	0.000	0.000
181	A	179	ASN	0	0.000	0.040	32.554	0.004	0.004	0.000	0.000	0.000	0.000
182	A	180	ASN	0	0.050	0.037	32.162	0.003	0.003	0.000	0.000	0.000	0.000
183	A	181	THR	0	0.014	0.032	35.030	0.003	0.003	0.000	0.000	0.000	0.000
184	A	182	ALA	0	0.061	0.060	36.553	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	PHE	0	0.055	0.032	28.490	0.004	0.004	0.000	0.000	0.000	0.000
186	A	184	HIS	0	0.050	0.013	31.659	0.007	0.007	0.000	0.000	0.000	0.000
187	A	185	SER	0	0.024	0.010	34.469	0.005	0.005	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.032	0.006	36.466	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	SER	0	0.032	-0.026	31.896	0.002	0.002	0.000	0.000	0.000	0.000
190	A	188	LEU	0	-0.066	-0.020	29.349	0.009	0.009	0.000	0.000	0.000	0.000
191	A	189	PRO	0	0.042	0.030	31.722	0.009	0.009	0.000	0.000	0.000	0.000
192	A	190	TYR	0	0.039	0.007	30.516	0.009	0.009	0.000	0.000	0.000	0.000
193	A	191	ILE	0	0.005	0.012	26.588	0.010	0.010	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.778	-0.854	28.211	0.092	0.092	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.004	0.004	29.791	0.010	0.010	0.000	0.000	0.000	0.000
196	A	194	PHE	0	-0.013	0.002	24.068	0.008	0.008	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.034	-0.001	24.859	0.028	0.028	0.000	0.000	0.000	0.000
198	A	196	THR	0	-0.086	-0.036	26.167	0.010	0.010	0.000	0.000	0.000	0.000
199	A	197	ARG	1	0.923	0.970	28.569	-0.137	-0.137	0.000	0.000	0.000	0.000
200	A	198	SER	0	0.016	0.032	23.551	0.017	0.017	0.000	0.000	0.000	0.000
201	A	199	ASN	0	-0.008	0.002	20.908	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	ASN	0	0.051	0.025	16.734	0.024	0.024	0.000	0.000	0.000	0.000
203	A	201	PRO	0	-0.005	0.023	19.276	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	202	ILE	0	0.050	0.030	20.372	0.015	0.015	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.052	-0.011	18.704	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.052	0.034	21.920	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	205	PHE	0	0.026	0.010	17.290	0.001	0.001	0.000	0.000	0.000	0.000
208	A	206	GLN	0	0.058	0.013	20.837	0.005	0.005	0.000	0.000	0.000	0.000
209	A	207	GLN	0	-0.032	0.003	23.169	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	208	SER	0	-0.013	-0.034	18.431	0.016	0.016	0.000	0.000	0.000	0.000
211	A	209	LEU	0	0.052	0.044	17.221	0.014	0.014	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.966	0.979	15.600	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	211	VAL	0	0.016	0.001	14.735	0.009	0.009	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.044	0.010	13.527	0.068	0.068	0.000	0.000	0.000	0.000
215	A	213	MET	0	0.013	0.019	11.254	0.023	0.023	0.000	0.000	0.000	0.000
216	A	214	SER	0	-0.022	0.017	9.874	0.028	0.028	0.000	0.000	0.000	0.000
217	A	215	PHE	0	0.002	-0.002	9.554	0.134	0.134	0.000	0.000	0.000	0.000
218	A	216	ALA	0	0.027	0.010	7.745	0.291	0.291	0.000	0.000	0.000	0.000
219	A	217	LEU	0	0.004	0.004	5.208	0.210	0.210	0.000	0.000	0.000	0.000
220	A	218	LYS	0	0.120	0.104	5.751	1.515	1.515	0.000	0.000	0.000	0.000
221	A	301	CL-	-1	-0.848	-0.855	33.628	0.069	0.069	0.000	0.000	0.000	0.000
222	A	302	CL-	-1	-0.884	-0.822	24.347	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	303	HOH	0	0.000	-0.012	19.320	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	305	HOH	0	0.029	0.017	33.825	0.002	0.002	0.000	0.000	0.000	0.000
225	A	307	HOH	0	-0.023	-0.013	22.912	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	308	HOH	0	-0.018	-0.023	33.272	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	309	HOH	0	-0.002	-0.013	19.025	0.009	0.009	0.000	0.000	0.000	0.000
228	A	310	HOH	0	0.005	0.017	29.859	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	311	HOH	0	0.001	0.004	27.343	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	313	HOH	0	-0.027	-0.021	26.148	0.003	0.003	0.000	0.000	0.000	0.000
231	A	314	HOH	0	-0.029	-0.027	18.105	0.001	0.001	0.000	0.000	0.000	0.000
232	A	315	HOH	0	-0.032	-0.026	25.572	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	317	HOH	0	-0.014	-0.033	25.728	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	318	HOH	0	0.021	0.009	22.832	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	323	HOH	0	0.003	0.004	33.773	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	324	HOH	0	-0.018	-0.019	15.692	0.026	0.026	0.000	0.000	0.000	0.000
237	A	325	HOH	0	0.001	-0.011	22.652	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	326	HOH	0	-0.025	-0.022	10.143	0.021	0.021	0.000	0.000	0.000	0.000
239	A	328	HOH	0	-0.023	-0.019	25.815	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	330	HOH	0	-0.018	-0.025	21.855	0.002	0.002	0.000	0.000	0.000	0.000
241	A	331	HOH	0	-0.044	-0.037	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	333	HOH	0	-0.061	-0.043	37.929	0.000	0.000	0.000	0.000	0.000	0.000
243	A	334	HOH	0	-0.016	-0.013	27.351	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	335	HOH	0	-0.019	-0.027	32.012	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	336	HOH	0	0.019	0.006	8.730	-0.127	-0.127	0.000	0.000	0.000	0.000
246	A	337	HOH	0	-0.017	-0.012	9.429	0.048	0.048	0.000	0.000	0.000	0.000
247	A	338	HOH	0	-0.004	-0.016	11.001	0.025	0.025	0.000	0.000	0.000	0.000
248	A	342	HOH	0	-0.022	-0.015	27.529	0.001	0.001	0.000	0.000	0.000	0.000
249	A	343	HOH	0	0.032	0.022	30.540	0.002	0.002	0.000	0.000	0.000	0.000
250	A	344	HOH	0	-0.031	-0.032	19.141	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	346	HOH	0	0.011	0.006	17.243	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	348	HOH	0	-0.038	-0.028	14.340	0.042	0.042	0.000	0.000	0.000	0.000
253	A	349	HOH	0	-0.041	-0.024	26.742	0.004	0.004	0.000	0.000	0.000	0.000
254	A	350	HOH	0	-0.010	-0.015	26.626	0.006	0.006	0.000	0.000	0.000	0.000
255	A	351	HOH	0	-0.033	-0.032	13.813	-0.052	-0.052	0.000	0.000	0.000	0.000
256	A	352	HOH	0	-0.008	-0.007	21.651	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	354	HOH	0	-0.031	-0.029	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	355	HOH	0	-0.014	-0.010	4.953	0.499	0.527	-0.001	-0.002	-0.026	0.000
259	A	356	HOH	0	-0.001	0.004	24.364	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	358	HOH	0	-0.014	-0.012	20.822	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	359	HOH	0	0.027	0.019	42.407	0.000	0.000	0.000	0.000	0.000	0.000
262	A	363	HOH	0	0.029	0.026	26.985	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	364	HOH	0	0.039	0.013	24.972	0.000	0.000	0.000	0.000	0.000	0.000
264	A	365	HOH	0	0.022	0.018	28.701	0.003	0.003	0.000	0.000	0.000	0.000
265	A	366	HOH	0	-0.028	-0.017	32.905	0.000	0.000	0.000	0.000	0.000	0.000
266	A	367	HOH	0	-0.042	-0.024	16.468	0.023	0.023	0.000	0.000	0.000	0.000
267	A	368	HOH	0	-0.058	-0.055	28.380	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	369	HOH	0	-0.023	-0.033	30.857	0.001	0.001	0.000	0.000	0.000	0.000
269	A	371	HOH	0	-0.005	-0.010	24.861	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	373	HOH	0	0.006	0.026	23.115	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	376	HOH	0	-0.042	-0.045	16.071	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	377	HOH	0	-0.024	-0.022	30.923	0.004	0.004	0.000	0.000	0.000	0.000
273	A	378	HOH	0	-0.039	-0.028	15.899	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	382	HOH	0	-0.062	-0.047	13.437	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	383	HOH	0	0.021	0.020	25.910	0.009	0.009	0.000	0.000	0.000	0.000
276	A	384	HOH	0	-0.043	-0.030	34.547	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	385	HOH	0	-0.054	-0.038	26.236	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	386	HOH	0	-0.044	-0.037	28.940	0.003	0.003	0.000	0.000	0.000	0.000
279	A	387	HOH	0	-0.054	-0.035	16.626	0.005	0.005	0.000	0.000	0.000	0.000
280	A	389	HOH	0	-0.027	-0.040	27.122	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	391	HOH	0	-0.030	-0.019	32.906	0.000	0.000	0.000	0.000	0.000	0.000
282	A	393	HOH	0	-0.045	-0.033	35.352	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	394	HOH	0	0.008	0.005	27.200	0.005	0.005	0.000	0.000	0.000	0.000
284	A	396	HOH	0	-0.040	-0.036	24.033	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	397	HOH	0	-0.010	-0.014	34.899	0.000	0.000	0.000	0.000	0.000	0.000
286	A	398	HOH	0	-0.004	0.000	24.837	0.002	0.002	0.000	0.000	0.000	0.000
287	A	399	HOH	0	-0.019	-0.008	21.054	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	400	HOH	0	-0.032	-0.023	38.482	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	401	HOH	0	-0.028	-0.015	24.456	0.007	0.007	0.000	0.000	0.000	0.000
290	A	402	HOH	0	-0.021	-0.011	32.221	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	403	HOH	0	-0.027	-0.041	12.244	0.076	0.076	0.000	0.000	0.000	0.000
292	A	406	HOH	0	-0.033	-0.023	19.368	0.008	0.008	0.000	0.000	0.000	0.000
293	A	407	HOH	0	-0.060	-0.039	20.121	0.006	0.006	0.000	0.000	0.000	0.000
294	A	408	HOH	0	-0.011	-0.002	36.625	0.002	0.002	0.000	0.000	0.000	0.000
295	A	410	HOH	0	-0.038	-0.027	12.005	0.033	0.033	0.000	0.000	0.000	0.000
296	A	411	HOH	0	0.047	0.043	14.231	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	412	HOH	0	0.009	0.023	8.908	-0.048	-0.048	0.000	0.000	0.000	0.000
298	A	415	HOH	0	0.020	0.017	14.924	0.015	0.015	0.000	0.000	0.000	0.000
299	A	419	HOH	0	-0.034	-0.016	21.148	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	420	HOH	0	0.032	0.062	12.208	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	421	HOH	0	-0.014	-0.015	16.352	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	422	HOH	0	-0.030	-0.033	35.266	0.000	0.000	0.000	0.000	0.000	0.000
303	A	423	HOH	0	-0.043	-0.044	39.775	0.001	0.001	0.000	0.000	0.000	0.000
304	A	424	HOH	0	-0.011	-0.013	25.539	0.007	0.007	0.000	0.000	0.000	0.000
305	A	425	HOH	0	0.028	0.018	12.179	0.026	0.026	0.000	0.000	0.000	0.000
306	A	426	HOH	0	-0.070	-0.077	11.088	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	427	HOH	0	-0.039	-0.041	5.432	-0.149	-0.149	0.000	0.000	0.000	0.000
308	A	428	HOH	0	-0.022	-0.017	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	429	HOH	0	-0.063	-0.051	18.918	0.008	0.008	0.000	0.000	0.000	0.000
310	A	430	HOH	0	-0.034	-0.022	5.172	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	431	HOH	0	0.035	0.021	25.322	0.006	0.006	0.000	0.000	0.000	0.000
312	A	432	HOH	0	-0.046	-0.026	11.773	0.075	0.075	0.000	0.000	0.000	0.000
313	A	435	HOH	0	-0.013	-0.012	18.898	0.016	0.016	0.000	0.000	0.000	0.000
314	A	436	HOH	0	-0.039	-0.029	23.496	0.001	0.001	0.000	0.000	0.000	0.000
315	A	439	HOH	0	-0.024	-0.026	5.516	-0.095	-0.095	0.000	0.000	0.000	0.000
316	A	441	HOH	0	-0.045	-0.026	22.444	0.013	0.013	0.000	0.000	0.000	0.000
317	A	442	HOH	0	0.004	-0.010	24.049	0.000	0.000	0.000	0.000	0.000	0.000
318	A	443	HOH	0	-0.050	-0.036	31.543	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	444	HOH	0	-0.052	-0.062	28.452	0.000	0.000	0.000	0.000	0.000	0.000
320	A	446	HOH	0	-0.037	-0.024	24.206	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	448	HOH	0	0.015	0.012	14.690	0.016	0.016	0.000	0.000	0.000	0.000
322	A	449	HOH	0	0.039	0.031	37.153	0.002	0.002	0.000	0.000	0.000	0.000
323	A	450	HOH	0	-0.020	-0.014	22.369	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	451	HOH	0	0.042	0.036	32.582	0.002	0.002	0.000	0.000	0.000	0.000
325	A	452	HOH	0	0.000	-0.021	23.629	0.004	0.004	0.000	0.000	0.000	0.000
326	A	454	HOH	0	-0.040	0.010	17.691	0.012	0.012	0.000	0.000	0.000	0.000
327	A	459	HOH	0	0.018	-0.005	32.180	0.000	0.000	0.000	0.000	0.000	0.000
328	A	460	HOH	0	-0.034	-0.024	29.301	0.002	0.002	0.000	0.000	0.000	0.000
329	A	462	HOH	0	-0.065	-0.075	35.239	0.000	0.000	0.000	0.000	0.000	0.000
330	A	463	HOH	0	-0.070	-0.054	29.638	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	465	HOH	0	-0.049	-0.028	36.796	0.000	0.000	0.000	0.000	0.000	0.000
332	A	466	HOH	0	-0.047	-0.031	34.849	0.001	0.001	0.000	0.000	0.000	0.000
333	A	470	HOH	0	-0.016	-0.029	29.476	0.003	0.003	0.000	0.000	0.000	0.000
334	A	473	HOH	0	-0.043	-0.025	25.926	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	474	HOH	0	-0.015	-0.026	19.518	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	476	HOH	0	-0.038	-0.023	25.316	0.005	0.005	0.000	0.000	0.000	0.000
337	A	478	HOH	0	-0.035	-0.037	22.660	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	481	HOH	0	-0.024	-0.028	33.525	0.001	0.001	0.000	0.000	0.000	0.000
339	A	482	HOH	0	-0.055	-0.046	22.620	0.001	0.001	0.000	0.000	0.000	0.000
340	A	483	HOH	0	-0.023	-0.017	18.369	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	484	HOH	0	-0.050	-0.037	25.826	0.004	0.004	0.000	0.000	0.000	0.000
342	A	487	HOH	0	-0.051	-0.045	25.537	0.007	0.007	0.000	0.000	0.000	0.000
343	A	488	HOH	0	-0.031	-0.032	17.105	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	489	HOH	0	-0.030	-0.020	20.287	0.014	0.014	0.000	0.000	0.000	0.000
345	A	491	HOH	0	-0.022	-0.018	14.352	0.005	0.005	0.000	0.000	0.000	0.000
346	A	492	HOH	0	-0.047	-0.033	14.342	0.026	0.026	0.000	0.000	0.000	0.000
347	A	493	HOH	0	-0.055	-0.039	35.213	0.000	0.000	0.000	0.000	0.000	0.000
348	A	494	HOH	0	0.003	0.034	23.707	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	496	HOH	0	-0.022	-0.015	25.561	0.007	0.007	0.000	0.000	0.000	0.000
350	A	497	HOH	0	-0.035	-0.020	8.014	0.003	0.003	0.000	0.000	0.000	0.000
351	A	501	HOH	0	-0.013	-0.015	26.688	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	502	HOH	0	0.017	0.017	16.574	-0.034	-0.034	0.000	0.000	0.000	0.000
353	A	503	HOH	0	0.001	0.007	18.498	0.014	0.014	0.000	0.000	0.000	0.000
354	A	504	HOH	0	-0.033	-0.024	10.851	0.012	0.012	0.000	0.000	0.000	0.000
355	A	507	HOH	0	0.047	0.038	17.938	0.000	0.000	0.000	0.000	0.000	0.000
356	A	509	HOH	0	-0.022	-0.028	40.412	0.000	0.000	0.000	0.000	0.000	0.000
357	A	511	HOH	0	0.002	-0.004	26.582	0.000	0.000	0.000	0.000	0.000	0.000
358	A	512	HOH	0	0.040	0.031	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	513	HOH	0	0.003	-0.029	21.084	0.000	0.000	0.000	0.000	0.000	0.000
360	A	515	HOH	0	-0.013	-0.014	4.850	-1.168	-1.161	-0.001	-0.012	0.005	0.000
361	A	516	HOH	0	0.000	-0.010	23.770	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	517	HOH	0	-0.028	-0.064	23.329	0.007	0.007	0.000	0.000	0.000	0.000
363	A	518	HOH	0	-0.015	-0.012	13.226	0.004	0.004	0.000	0.000	0.000	0.000
364	A	519	HOH	0	-0.048	-0.026	33.188	0.001	0.001	0.000	0.000	0.000	0.000
365	A	520	HOH	0	-0.039	-0.021	2.599	-1.136	0.003	0.689	-0.857	-0.971	-0.011
366	A	522	HOH	0	-0.010	-0.003	27.938	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	524	HOH	0	-0.022	-0.013	22.661	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	525	HOH	0	0.002	0.000	38.273	0.002	0.002	0.000	0.000	0.000	0.000
369	A	527	HOH	0	-0.031	-0.043	25.244	0.001	0.001	0.000	0.000	0.000	0.000
370	A	528	HOH	0	-0.051	-0.043	32.597	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	530	HOH	0	-0.030	-0.015	23.159	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	533	HOH	0	-0.005	-0.005	21.785	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	535	HOH	0	-0.019	-0.013	20.891	0.008	0.008	0.000	0.000	0.000	0.000
374	A	538	HOH	0	-0.024	0.003	29.064	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	542	HOH	0	0.001	-0.007	34.088	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	544	HOH	0	-0.033	-0.039	22.047	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	546	HOH	0	-0.028	-0.018	12.722	-0.066	-0.066	0.000	0.000	0.000	0.000
378	A	547	HOH	0	0.001	-0.004	29.563	0.003	0.003	0.000	0.000	0.000	0.000
379	A	549	HOH	0	-0.029	-0.021	28.021	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	551	HOH	0	-0.059	-0.044	22.001	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	555	HOH	0	-0.056	-0.035	24.760	0.004	0.004	0.000	0.000	0.000	0.000
382	A	556	HOH	0	-0.030	-0.042	22.170	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	560	HOH	0	-0.030	-0.014	27.179	0.004	0.004	0.000	0.000	0.000	0.000
384	A	562	HOH	0	-0.030	-0.026	22.826	0.000	0.000	0.000	0.000	0.000	0.000
385	A	563	HOH	0	-0.002	-0.004	20.127	0.017	0.017	0.000	0.000	0.000	0.000
386	A	567	HOH	0	-0.093	-0.095	13.631	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	571	HOH	0	-0.011	-0.007	5.979	-0.295	-0.295	0.000	0.000	0.000	0.000
388	A	572	HOH	0	0.011	-0.005	26.252	0.002	0.002	0.000	0.000	0.000	0.000
389	A	573	HOH	0	0.012	0.013	28.460	0.000	0.000	0.000	0.000	0.000	0.000
390	A	581	HOH	0	0.064	0.083	33.674	0.000	0.000	0.000	0.000	0.000	0.000
391	A	584	HOH	0	-0.060	-0.037	33.838	0.002	0.002	0.000	0.000	0.000	0.000
392	A	589	HOH	0	-0.037	-0.023	6.342	-0.036	-0.036	0.000	0.000	0.000	0.000
393	A	591	HOH	0	-0.043	-0.030	18.336	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	593	HOH	0	-0.022	-0.012	26.031	0.003	0.003	0.000	0.000	0.000	0.000
395	A	595	HOH	0	0.034	0.020	28.949	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	600	HOH	0	-0.027	-0.021	21.414	0.002	0.002	0.000	0.000	0.000	0.000
397	A	603	HOH	0	-0.075	-0.077	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	607	HOH	0	-0.014	-0.010	17.447	0.013	0.013	0.000	0.000	0.000	0.000
399	A	608	HOH	0	-0.029	-0.037	25.268	0.001	0.001	0.000	0.000	0.000	0.000
400	A	609	HOH	0	-0.051	-0.038	19.149	-0.021	-0.021	0.000	0.000	0.000	0.000
401	A	610	HOH	0	-0.008	-0.023	18.928	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	617	HOH	0	-0.032	-0.020	35.546	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	620	HOH	0	-0.030	-0.019	3.985	0.937	1.094	0.000	-0.079	-0.078	0.000
404	A	625	HOH	0	0.018	0.012	5.097	-0.447	-0.429	-0.001	-0.007	-0.010	0.000
405	A	626	HOH	0	-0.052	-0.034	5.969	0.239	0.239	0.000	0.000	0.000	0.000
406	A	627	HOH	0	-0.053	-0.038	20.997	-0.006	-0.006	0.000	0.000	0.000	0.000

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