FMO DATABASE

FMODB ID: XN2VQ

Calculation Name: 4KMR-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KMR

Chain ID: A

ChEMBL ID:

UniProt ID: D1BJM2

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	440
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4182414.84882
FMO2-HF: Nuclear repulsion	4066641.142146
FMO2-HF: Total energy	-115773.706675
FMO2-MP2: Total energy	-116108.586015

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:66:GLY)

Summations of interaction energy for fragment #1(A:66: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.
-3.984	-3.089	-0.007	-0.401	-0.487	0.001

Interaction energy analysis for fragmet #1(A:66:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.024

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	68	SER	0	-0.027	-0.028	3.751	0.505	1.491	-0.006	-0.390	-0.590	0.001
4	A	69	GLY	0	-0.008	0.002	6.211	0.848	0.848	0.000	0.000	0.000	0.000
5	A	70	VAL	0	0.010	0.012	8.454	0.488	0.488	0.000	0.000	0.000	0.000
6	A	71	ILE	0	0.030	0.026	9.265	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	72	GLY	0	0.003	-0.006	11.899	0.033	0.033	0.000	0.000	0.000	0.000
8	A	73	LEU	0	0.018	0.017	13.878	0.061	0.061	0.000	0.000	0.000	0.000
9	A	74	ALA	0	-0.023	-0.010	17.612	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	75	VAL	0	0.025	0.013	19.448	0.030	0.030	0.000	0.000	0.000	0.000
11	A	76	PRO	0	0.023	0.034	23.204	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	77	GLU	-1	-0.867	-0.957	26.230	-0.143	-0.143	0.000	0.000	0.000	0.000
13	A	78	LEU	0	0.019	0.009	23.702	0.005	0.005	0.000	0.000	0.000	0.000
14	A	79	GLY	0	0.002	0.007	27.531	0.005	0.005	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.003	0.028	30.122	0.012	0.012	0.000	0.000	0.000	0.000
16	A	81	ALA	0	0.050	0.014	30.351	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	82	PHE	0	0.012	0.005	28.235	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	83	PHE	0	0.014	-0.016	25.919	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	84	ALA	0	-0.013	0.006	26.168	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	85	GLN	0	-0.009	-0.024	27.193	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	86	LEU	0	0.042	0.016	24.270	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	87	ALA	0	-0.002	-0.006	22.825	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	88	ASP	-1	-0.812	-0.859	22.980	-0.251	-0.251	0.000	0.000	0.000	0.000
24	A	89	GLU	-1	-0.809	-0.896	24.681	-0.203	-0.203	0.000	0.000	0.000	0.000
25	A	90	VAL	0	0.020	-0.001	19.093	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	91	ILE	0	-0.028	-0.005	19.767	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	92	ARG	1	0.801	0.871	20.650	0.198	0.198	0.000	0.000	0.000	0.000
28	A	93	VAL	0	0.049	0.028	20.578	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	94	ALA	0	-0.005	-0.005	16.548	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	95	ALA	0	-0.022	-0.004	17.430	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	96	GLU	-1	-0.856	-0.898	19.361	-0.224	-0.224	0.000	0.000	0.000	0.000
32	A	97	GLN	0	-0.092	-0.036	14.516	0.087	0.087	0.000	0.000	0.000	0.000
33	A	98	ASP	-1	-0.968	-0.983	14.849	-0.629	-0.629	0.000	0.000	0.000	0.000
34	A	99	LEU	0	-0.005	0.040	11.597	-0.148	-0.148	0.000	0.000	0.000	0.000
35	A	100	VAL	0	0.002	-0.005	12.780	0.133	0.133	0.000	0.000	0.000	0.000
36	A	101	VAL	0	0.005	-0.010	13.605	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	102	LEU	0	-0.029	0.010	12.160	0.039	0.039	0.000	0.000	0.000	0.000
38	A	103	VAL	0	0.020	0.000	15.184	0.033	0.033	0.000	0.000	0.000	0.000
39	A	104	GLU	-1	-0.777	-0.875	16.260	-0.399	-0.399	0.000	0.000	0.000	0.000
40	A	105	GLN	0	0.035	0.015	19.238	0.022	0.022	0.000	0.000	0.000	0.000
41	A	106	THR	0	0.008	-0.024	21.297	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	107	GLY	0	-0.023	-0.018	23.718	0.017	0.017	0.000	0.000	0.000	0.000
43	A	108	GLY	0	0.015	0.012	26.256	0.012	0.012	0.000	0.000	0.000	0.000
44	A	109	LEU	0	-0.041	0.000	26.636	0.013	0.013	0.000	0.000	0.000	0.000
45	A	110	ARG	1	1.036	1.008	25.393	0.017	0.017	0.000	0.000	0.000	0.000
46	A	111	GLU	-1	-0.909	-0.959	24.303	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	112	ARG	1	0.926	0.948	22.288	0.165	0.165	0.000	0.000	0.000	0.000
48	A	113	GLU	-1	-0.685	-0.824	20.653	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	114	LEU	0	0.007	-0.001	19.584	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	115	GLU	-1	-0.920	-0.961	18.486	-0.138	-0.138	0.000	0.000	0.000	0.000
51	A	116	ALA	0	-0.006	0.002	16.246	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	117	LEU	0	0.036	0.030	14.552	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	118	ARG	1	0.918	0.962	13.704	0.009	0.009	0.000	0.000	0.000	0.000
54	A	119	ASN	0	-0.071	-0.042	13.916	0.038	0.038	0.000	0.000	0.000	0.000
55	A	120	PRO	0	0.059	0.017	11.107	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	121	ARG	1	0.805	0.915	11.294	0.227	0.227	0.000	0.000	0.000	0.000
57	A	122	LEU	0	0.000	0.025	11.460	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	123	SER	0	-0.059	-0.018	7.108	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	124	LEU	0	0.007	0.018	5.947	-0.522	-0.522	0.000	0.000	0.000	0.000
60	A	125	THR	0	-0.082	-0.028	6.680	-0.558	-0.558	0.000	0.000	0.000	0.000
61	A	126	ASP	-1	-0.702	-0.852	5.162	-4.557	-4.648	-0.001	-0.011	0.103	0.000
62	A	127	GLY	0	0.031	0.011	7.052	0.540	0.540	0.000	0.000	0.000	0.000
63	A	128	LEU	0	-0.066	-0.018	10.503	-0.116	-0.116	0.000	0.000	0.000	0.000
64	A	129	LEU	0	0.018	0.015	13.821	0.076	0.076	0.000	0.000	0.000	0.000
65	A	130	LEU	0	0.025	0.004	17.404	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	131	ALA	0	0.038	0.023	19.740	0.023	0.023	0.000	0.000	0.000	0.000
67	A	132	PRO	0	-0.087	-0.017	23.111	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	133	LEU	0	-0.010	-0.018	25.010	0.004	0.004	0.000	0.000	0.000	0.000
69	A	134	GLY	0	-0.007	0.002	27.500	0.009	0.009	0.000	0.000	0.000	0.000
70	A	135	LEU	0	-0.063	-0.023	22.833	0.011	0.011	0.000	0.000	0.000	0.000
71	A	136	THR	0	-0.009	-0.023	27.363	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	137	GLN	0	-0.043	-0.028	28.394	0.003	0.003	0.000	0.000	0.000	0.000
73	A	138	ASP	-1	-0.956	-0.974	27.184	0.029	0.029	0.000	0.000	0.000	0.000
74	A	139	ASP	-1	-0.909	-0.945	22.632	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	140	VAL	0	-0.059	-0.041	17.133	0.022	0.022	0.000	0.000	0.000	0.000
76	A	141	LEU	0	-0.013	0.020	19.772	0.003	0.003	0.000	0.000	0.000	0.000
77	A	142	PRO	0	-0.009	-0.037	14.253	0.010	0.010	0.000	0.000	0.000	0.000
78	A	143	ASP	-1	-0.761	-0.869	13.919	0.092	0.092	0.000	0.000	0.000	0.000
79	A	144	PRO	0	-0.010	-0.021	13.437	0.044	0.044	0.000	0.000	0.000	0.000
80	A	145	ALA	0	-0.077	-0.030	12.717	0.086	0.086	0.000	0.000	0.000	0.000
81	A	146	GLY	0	-0.007	-0.001	9.148	0.256	0.256	0.000	0.000	0.000	0.000
82	A	147	ARG	1	0.787	0.886	8.742	0.325	0.325	0.000	0.000	0.000	0.000
83	A	148	PRO	0	-0.007	0.017	9.444	0.013	0.013	0.000	0.000	0.000	0.000
84	A	149	LEU	0	-0.004	0.000	12.317	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	150	VAL	0	-0.017	-0.004	15.494	0.038	0.038	0.000	0.000	0.000	0.000
86	A	151	VAL	0	0.006	0.005	18.533	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	152	LEU	0	-0.032	-0.021	21.446	0.009	0.009	0.000	0.000	0.000	0.000
88	A	153	GLY	0	0.050	0.009	23.991	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	154	GLU	-1	-0.771	-0.843	27.040	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	155	PRO	0	-0.016	0.001	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	156	LEU	0	-0.009	0.018	24.354	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	157	PHE	0	0.094	0.048	20.118	0.006	0.006	0.000	0.000	0.000	0.000
93	A	158	PRO	0	0.016	0.019	23.119	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	159	GLY	0	0.017	-0.003	21.458	0.005	0.005	0.000	0.000	0.000	0.000
95	A	160	PRO	0	0.023	0.021	17.520	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	161	VAL	0	-0.002	0.011	17.823	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	162	ASP	-1	-0.729	-0.827	19.643	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	163	HIS	0	0.005	-0.001	21.449	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	164	VAL	0	0.013	0.010	23.006	0.008	0.008	0.000	0.000	0.000	0.000
100	A	165	THR	0	-0.045	-0.046	25.643	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	166	MET	0	0.030	0.011	28.925	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	167	GLN	0	0.002	0.002	32.204	0.010	0.010	0.000	0.000	0.000	0.000
103	A	168	HIS	0	-0.031	-0.023	32.146	0.004	0.004	0.000	0.000	0.000	0.000
104	A	169	GLU	-1	-0.783	-0.855	37.045	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	170	ALA	0	0.009	0.001	39.456	0.001	0.001	0.000	0.000	0.000	0.000
106	A	171	ALA	0	0.027	0.027	38.750	0.001	0.001	0.000	0.000	0.000	0.000
107	A	172	ALA	0	0.008	0.003	40.723	0.000	0.000	0.000	0.000	0.000	0.000
108	A	173	ARG	1	0.888	0.971	42.749	0.031	0.031	0.000	0.000	0.000	0.000
109	A	174	ALA	0	0.012	0.020	43.723	0.001	0.001	0.000	0.000	0.000	0.000
110	A	175	ALA	0	0.002	-0.005	43.862	0.000	0.000	0.000	0.000	0.000	0.000
111	A	176	THR	0	0.005	-0.021	45.807	0.001	0.001	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.782	-0.846	48.391	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	178	HIS	0	0.003	0.005	48.504	0.002	0.002	0.000	0.000	0.000	0.000
114	A	179	LEU	0	0.010	-0.002	48.681	0.001	0.001	0.000	0.000	0.000	0.000
115	A	180	LEU	0	-0.013	0.000	52.060	0.001	0.001	0.000	0.000	0.000	0.000
116	A	181	GLY	0	0.015	0.012	53.628	0.002	0.002	0.000	0.000	0.000	0.000
117	A	182	LEU	0	-0.073	-0.022	52.762	0.001	0.001	0.000	0.000	0.000	0.000
118	A	183	GLY	0	-0.031	-0.010	56.547	0.001	0.001	0.000	0.000	0.000	0.000
119	A	184	ARG	1	0.749	0.888	55.332	0.037	0.037	0.000	0.000	0.000	0.000
120	A	185	ARG	1	1.012	0.980	56.773	0.025	0.025	0.000	0.000	0.000	0.000
121	A	186	ARG	1	0.762	0.896	56.629	0.028	0.028	0.000	0.000	0.000	0.000
122	A	187	VAL	0	0.079	0.034	50.274	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	188	MET	0	0.008	0.026	49.777	0.000	0.000	0.000	0.000	0.000	0.000
124	A	189	LEU	0	-0.027	0.008	44.321	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	190	LEU	0	-0.008	-0.013	45.078	0.001	0.001	0.000	0.000	0.000	0.000
126	A	191	GLY	0	0.038	0.004	42.186	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	192	ALA	0	0.002	-0.010	41.412	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	193	HIS	0	0.057	0.045	43.429	0.001	0.001	0.000	0.000	0.000	0.000
129	A	194	ALA	0	0.056	0.024	45.392	0.001	0.001	0.000	0.000	0.000	0.000
130	A	195	THR	0	-0.017	-0.001	47.986	0.001	0.001	0.000	0.000	0.000	0.000
131	A	196	GLU	-1	-0.870	-0.919	44.255	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	197	ARG	1	0.764	0.865	41.362	0.023	0.023	0.000	0.000	0.000	0.000
133	A	198	THR	0	0.004	-0.016	35.937	0.004	0.004	0.000	0.000	0.000	0.000
134	A	199	GLY	0	0.048	0.020	34.648	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	200	VAL	0	0.052	0.020	32.708	0.003	0.003	0.000	0.000	0.000	0.000
136	A	201	ALA	0	0.034	0.016	35.614	0.001	0.001	0.000	0.000	0.000	0.000
137	A	202	ALA	0	-0.017	-0.002	38.694	0.002	0.002	0.000	0.000	0.000	0.000
138	A	203	LEU	0	0.019	0.025	35.163	0.002	0.002	0.000	0.000	0.000	0.000
139	A	204	ARG	1	0.798	0.854	35.570	0.070	0.070	0.000	0.000	0.000	0.000
140	A	205	TYR	0	-0.022	-0.019	40.909	0.002	0.002	0.000	0.000	0.000	0.000
141	A	206	ALA	0	-0.028	-0.009	42.457	0.002	0.002	0.000	0.000	0.000	0.000
142	A	207	GLY	0	0.109	0.058	43.154	0.002	0.002	0.000	0.000	0.000	0.000
143	A	208	TYR	0	0.002	-0.023	44.508	0.002	0.002	0.000	0.000	0.000	0.000
144	A	209	ARG	1	0.915	0.946	45.706	0.021	0.021	0.000	0.000	0.000	0.000
145	A	210	GLU	-1	-0.895	-0.949	44.810	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	211	ALA	0	0.010	0.009	48.734	0.001	0.001	0.000	0.000	0.000	0.000
147	A	212	LEU	0	0.004	0.011	50.466	0.001	0.001	0.000	0.000	0.000	0.000
148	A	213	THR	0	-0.025	-0.001	52.421	0.002	0.002	0.000	0.000	0.000	0.000
149	A	214	ALA	0	-0.045	-0.011	52.893	0.002	0.002	0.000	0.000	0.000	0.000
150	A	215	ALA	0	-0.002	0.014	54.724	0.001	0.001	0.000	0.000	0.000	0.000
151	A	216	GLY	0	-0.035	-0.012	56.914	0.000	0.000	0.000	0.000	0.000	0.000
152	A	217	LEU	0	-0.078	-0.029	55.991	0.000	0.000	0.000	0.000	0.000	0.000
153	A	218	ALA	0	0.011	0.015	56.102	0.000	0.000	0.000	0.000	0.000	0.000
154	A	219	VAL	0	-0.002	-0.001	50.909	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	220	ASP	-1	-0.854	-0.923	54.042	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	221	ASP	-1	-0.861	-0.958	52.659	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	222	ASP	-1	-0.945	-0.959	52.688	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	223	LEU	0	-0.109	-0.054	52.772	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	224	VAL	0	-0.038	0.001	47.320	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	225	VAL	0	0.020	0.003	47.722	0.001	0.001	0.000	0.000	0.000	0.000
161	A	226	PRO	0	0.008	0.015	44.558	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	227	VAL	0	-0.057	-0.040	42.028	0.000	0.000	0.000	0.000	0.000	0.000
163	A	228	GLU	-1	-0.892	-0.936	39.311	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	229	THR	0	0.020	0.020	36.145	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	230	TRP	0	-0.055	-0.032	36.080	0.001	0.001	0.000	0.000	0.000	0.000
166	A	231	ASP	-1	-0.695	-0.827	37.124	-0.088	-0.088	0.000	0.000	0.000	0.000
167	A	232	ARG	1	0.860	0.900	38.931	0.098	0.098	0.000	0.000	0.000	0.000
168	A	233	SER	0	0.012	0.005	41.657	0.003	0.003	0.000	0.000	0.000	0.000
169	A	234	SER	0	0.033	0.032	41.068	0.006	0.006	0.000	0.000	0.000	0.000
170	A	235	GLY	0	0.022	0.011	43.163	0.004	0.004	0.000	0.000	0.000	0.000
171	A	236	ALA	0	-0.026	-0.002	44.878	0.003	0.003	0.000	0.000	0.000	0.000
172	A	237	GLU	-1	-0.790	-0.827	46.835	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	238	ALA	0	0.064	0.035	46.948	0.003	0.003	0.000	0.000	0.000	0.000
174	A	239	MET	0	-0.041	-0.007	48.739	0.002	0.002	0.000	0.000	0.000	0.000
175	A	240	ALA	0	0.013	-0.005	50.568	0.002	0.002	0.000	0.000	0.000	0.000
176	A	241	ARG	1	0.806	0.894	48.448	0.044	0.044	0.000	0.000	0.000	0.000
177	A	242	VAL	0	0.034	0.007	51.799	0.002	0.002	0.000	0.000	0.000	0.000
178	A	243	LEU	0	-0.033	-0.006	54.280	0.002	0.002	0.000	0.000	0.000	0.000
179	A	244	ASP	-1	-0.754	-0.856	56.571	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	245	ALA	0	-0.080	-0.027	57.239	0.002	0.002	0.000	0.000	0.000	0.000
181	A	246	GLY	0	-0.036	-0.004	58.969	0.002	0.002	0.000	0.000	0.000	0.000
182	A	247	VAL	0	0.025	0.026	55.342	0.001	0.001	0.000	0.000	0.000	0.000
183	A	248	ARG	1	0.911	0.952	58.305	0.028	0.028	0.000	0.000	0.000	0.000
184	A	249	MET	0	0.036	0.012	53.837	0.001	0.001	0.000	0.000	0.000	0.000
185	A	250	ASP	-1	-0.709	-0.833	56.464	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	251	ALA	0	0.013	-0.006	52.193	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	252	VAL	0	-0.010	0.006	47.822	0.001	0.001	0.000	0.000	0.000	0.000
188	A	253	PHE	0	0.009	0.005	42.188	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	254	ALA	0	0.017	0.007	43.523	0.002	0.002	0.000	0.000	0.000	0.000
190	A	255	MET	0	-0.038	-0.001	39.269	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	256	ASN	0	0.026	0.005	35.682	0.001	0.001	0.000	0.000	0.000	0.000
192	A	257	ASP	-1	-0.689	-0.844	38.506	-0.084	-0.084	0.000	0.000	0.000	0.000
193	A	258	ASP	-1	-0.795	-0.871	36.465	-0.103	-0.103	0.000	0.000	0.000	0.000
194	A	259	LEU	0	-0.014	-0.005	39.900	0.004	0.004	0.000	0.000	0.000	0.000
195	A	260	ALA	0	0.006	-0.001	42.237	0.004	0.004	0.000	0.000	0.000	0.000
196	A	261	LEU	0	0.019	0.008	42.012	0.003	0.003	0.000	0.000	0.000	0.000
197	A	262	GLY	0	0.018	0.023	44.156	0.002	0.002	0.000	0.000	0.000	0.000
198	A	263	ALA	0	0.009	-0.018	45.695	0.003	0.003	0.000	0.000	0.000	0.000
199	A	264	LEU	0	-0.013	-0.004	47.757	0.003	0.003	0.000	0.000	0.000	0.000
200	A	265	ARG	1	0.902	0.970	48.749	0.060	0.060	0.000	0.000	0.000	0.000
201	A	266	SER	0	-0.025	-0.032	50.251	0.002	0.002	0.000	0.000	0.000	0.000
202	A	267	LEU	0	0.032	0.019	51.288	0.003	0.003	0.000	0.000	0.000	0.000
203	A	268	GLN	0	-0.015	0.000	52.228	0.000	0.000	0.000	0.000	0.000	0.000
204	A	269	GLU	-1	-0.832	-0.890	53.534	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	270	ARG	1	0.734	0.848	54.445	0.044	0.044	0.000	0.000	0.000	0.000
206	A	271	GLY	0	-0.023	0.004	58.478	0.002	0.002	0.000	0.000	0.000	0.000
207	A	272	VAL	0	-0.015	0.004	56.775	0.001	0.001	0.000	0.000	0.000	0.000
208	A	273	ALA	0	-0.042	-0.005	57.114	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	274	VAL	0	-0.001	0.026	51.837	0.000	0.000	0.000	0.000	0.000	0.000
210	A	275	PRO	0	0.003	-0.013	54.144	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	276	GLY	0	-0.051	-0.031	55.686	0.002	0.002	0.000	0.000	0.000	0.000
212	A	277	ASP	-1	-0.884	-0.929	58.767	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	278	VAL	0	-0.018	-0.007	53.193	0.001	0.001	0.000	0.000	0.000	0.000
214	A	279	ALA	0	-0.001	0.006	52.768	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	280	LEU	0	-0.003	0.004	47.387	0.001	0.001	0.000	0.000	0.000	0.000
216	A	281	MET	0	-0.029	0.009	44.173	0.000	0.000	0.000	0.000	0.000	0.000
217	A	282	GLY	0	0.019	0.016	42.256	0.002	0.002	0.000	0.000	0.000	0.000
218	A	283	PHE	0	-0.024	-0.024	35.918	0.004	0.004	0.000	0.000	0.000	0.000
219	A	284	ASP	-1	-0.794	-0.902	34.686	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	285	ASP	-1	-0.784	-0.871	35.311	-0.104	-0.104	0.000	0.000	0.000	0.000
221	A	286	VAL	0	-0.013	-0.003	32.843	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	287	ALA	0	-0.001	0.015	35.963	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	288	ASP	-1	-0.776	-0.878	38.619	-0.106	-0.106	0.000	0.000	0.000	0.000
224	A	289	GLY	0	0.061	0.030	40.205	0.004	0.004	0.000	0.000	0.000	0.000
225	A	290	ARG	1	0.921	0.960	42.882	0.086	0.086	0.000	0.000	0.000	0.000
226	A	291	TYR	0	-0.008	0.014	42.681	0.006	0.006	0.000	0.000	0.000	0.000
227	A	292	THR	0	-0.002	0.009	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	293	TYR	0	-0.044	-0.003	46.989	0.002	0.002	0.000	0.000	0.000	0.000
229	A	294	PRO	0	0.062	0.008	50.742	0.001	0.001	0.000	0.000	0.000	0.000
230	A	295	SER	0	0.022	0.034	47.425	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	296	LEU	0	-0.006	-0.007	42.577	0.003	0.003	0.000	0.000	0.000	0.000
232	A	297	THR	0	-0.009	0.026	44.727	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	298	THR	0	-0.021	-0.035	40.408	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	299	VAL	0	0.032	0.020	38.275	0.004	0.004	0.000	0.000	0.000	0.000
235	A	300	GLU	-1	-0.768	-0.868	33.625	-0.117	-0.117	0.000	0.000	0.000	0.000
236	A	301	PRO	0	-0.036	-0.021	32.798	0.005	0.005	0.000	0.000	0.000	0.000
237	A	302	GLY	0	0.135	0.085	32.398	0.003	0.003	0.000	0.000	0.000	0.000
238	A	303	ARG	1	0.792	0.863	28.857	0.128	0.128	0.000	0.000	0.000	0.000
239	A	304	HIS	0	0.010	0.035	27.715	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	305	ASP	-1	-0.777	-0.870	27.024	-0.124	-0.124	0.000	0.000	0.000	0.000
241	A	306	ILE	0	-0.003	-0.011	25.292	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	307	ALA	0	0.008	0.010	23.276	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	308	ARG	1	0.837	0.910	22.111	0.175	0.175	0.000	0.000	0.000	0.000
244	A	309	ALA	0	0.014	0.011	22.093	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	310	ALA	0	0.019	-0.001	20.412	0.001	0.001	0.000	0.000	0.000	0.000
246	A	311	VAL	0	0.017	0.011	16.903	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	312	THR	0	-0.006	0.024	17.005	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	313	MET	0	0.003	0.004	17.568	0.011	0.011	0.000	0.000	0.000	0.000
249	A	314	LEU	0	0.025	0.015	13.085	0.024	0.024	0.000	0.000	0.000	0.000
250	A	315	SER	0	-0.007	-0.006	12.920	-0.051	-0.051	0.000	0.000	0.000	0.000
251	A	316	GLU	-1	-0.816	-0.862	12.802	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	317	ARG	1	0.793	0.879	13.876	0.035	0.035	0.000	0.000	0.000	0.000
253	A	318	ILE	0	-0.040	-0.020	7.806	0.081	0.081	0.000	0.000	0.000	0.000
254	A	319	ALA	0	-0.059	-0.025	8.877	0.150	0.150	0.000	0.000	0.000	0.000
255	A	320	ASP	-1	-0.833	-0.928	10.772	0.447	0.447	0.000	0.000	0.000	0.000
256	A	321	ALA	0	0.033	0.021	8.629	0.044	0.044	0.000	0.000	0.000	0.000
257	A	322	GLY	0	-0.075	-0.028	10.234	0.103	0.103	0.000	0.000	0.000	0.000
258	A	323	THR	0	-0.068	-0.021	10.977	0.008	0.008	0.000	0.000	0.000	0.000
259	A	324	GLY	0	-0.078	-0.056	14.599	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	325	ALA	0	-0.042	-0.023	16.000	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	326	ILE	0	-0.071	-0.011	16.283	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	327	GLU	-1	-0.873	-0.950	19.747	0.103	0.103	0.000	0.000	0.000	0.000
263	A	328	PRO	0	-0.047	-0.009	22.468	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	329	ARG	1	0.795	0.877	19.228	0.027	0.027	0.000	0.000	0.000	0.000
265	A	330	LEU	0	0.034	0.030	24.844	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	331	THR	0	-0.036	-0.029	26.340	0.007	0.007	0.000	0.000	0.000	0.000
267	A	332	ALA	0	0.037	0.018	28.592	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	333	PRO	0	0.019	0.022	29.099	0.007	0.007	0.000	0.000	0.000	0.000
269	A	334	GLU	-1	-0.847	-0.908	32.018	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	335	PHE	0	0.007	0.024	35.163	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	336	ARG	1	0.921	0.953	37.335	0.089	0.089	0.000	0.000	0.000	0.000
272	A	337	LEU	0	0.020	0.029	40.191	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	338	VAL	0	-0.027	-0.016	40.687	0.001	0.001	0.000	0.000	0.000	0.000
274	A	339	VAL	0	0.047	0.024	43.791	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	340	ARG	1	0.799	0.885	40.985	0.080	0.080	0.000	0.000	0.000	0.000
276	A	341	GLU	-1	-0.789	-0.882	48.684	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	342	SER	0	-0.033	-0.029	48.712	0.002	0.002	0.000	0.000	0.000	0.000
278	A	343	THR	0	-0.040	-0.031	49.476	0.002	0.002	0.000	0.000	0.000	0.000
279	A	344	GLY	0	0.000	-0.006	52.007	0.002	0.002	0.000	0.000	0.000	0.000
280	A	345	GLY	-1	-0.903	-0.933	51.669	-0.050	-0.050	0.000	0.000	0.000	0.000
281	A	401	HOH	0	0.000	-0.001	55.166	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	402	HOH	0	-0.037	-0.027	17.781	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	403	HOH	0	-0.019	-0.024	35.737	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	404	HOH	0	-0.031	-0.030	17.734	0.001	0.001	0.000	0.000	0.000	0.000
285	A	405	HOH	0	-0.024	-0.013	35.433	0.001	0.001	0.000	0.000	0.000	0.000
286	A	406	HOH	0	-0.029	-0.028	33.864	0.002	0.002	0.000	0.000	0.000	0.000
287	A	407	HOH	0	-0.026	-0.021	33.378	0.003	0.003	0.000	0.000	0.000	0.000
288	A	408	HOH	0	0.034	0.015	52.571	0.001	0.001	0.000	0.000	0.000	0.000
289	A	410	HOH	0	-0.025	-0.027	59.088	0.000	0.000	0.000	0.000	0.000	0.000
290	A	411	HOH	0	-0.025	-0.036	43.623	0.001	0.001	0.000	0.000	0.000	0.000
291	A	412	HOH	0	-0.039	-0.024	52.709	0.001	0.001	0.000	0.000	0.000	0.000
292	A	414	HOH	0	-0.043	-0.022	23.318	0.006	0.006	0.000	0.000	0.000	0.000
293	A	415	HOH	0	-0.023	-0.019	33.014	0.001	0.001	0.000	0.000	0.000	0.000
294	A	416	HOH	0	-0.035	-0.028	56.471	0.000	0.000	0.000	0.000	0.000	0.000
295	A	417	HOH	0	-0.016	-0.011	54.917	0.000	0.000	0.000	0.000	0.000	0.000
296	A	418	HOH	0	-0.064	-0.046	57.329	0.000	0.000	0.000	0.000	0.000	0.000
297	A	419	HOH	0	0.031	0.015	58.385	0.000	0.000	0.000	0.000	0.000	0.000
298	A	420	HOH	0	-0.004	-0.013	41.149	0.002	0.002	0.000	0.000	0.000	0.000
299	A	421	HOH	0	-0.017	-0.015	23.790	0.000	0.000	0.000	0.000	0.000	0.000
300	A	422	HOH	0	-0.033	-0.021	30.211	0.003	0.003	0.000	0.000	0.000	0.000
301	A	423	HOH	0	-0.049	-0.039	52.165	0.000	0.000	0.000	0.000	0.000	0.000
302	A	424	HOH	0	-0.035	-0.025	53.154	0.000	0.000	0.000	0.000	0.000	0.000
303	A	425	HOH	0	-0.048	-0.034	25.235	0.005	0.005	0.000	0.000	0.000	0.000
304	A	426	HOH	0	-0.023	-0.020	39.903	0.001	0.001	0.000	0.000	0.000	0.000
305	A	427	HOH	0	-0.033	-0.027	22.324	0.006	0.006	0.000	0.000	0.000	0.000
306	A	428	HOH	0	-0.037	-0.017	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	429	HOH	0	-0.051	-0.034	59.246	0.000	0.000	0.000	0.000	0.000	0.000
308	A	430	HOH	0	-0.055	-0.034	12.010	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	432	HOH	0	-0.036	-0.024	51.481	0.000	0.000	0.000	0.000	0.000	0.000
310	A	434	HOH	0	-0.048	-0.029	54.473	0.001	0.001	0.000	0.000	0.000	0.000
311	A	435	HOH	0	-0.060	-0.036	57.606	0.001	0.001	0.000	0.000	0.000	0.000
312	A	436	HOH	0	-0.012	-0.024	18.604	0.020	0.020	0.000	0.000	0.000	0.000
313	A	438	HOH	0	0.031	0.032	44.144	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	439	HOH	0	0.034	0.019	48.426	0.000	0.000	0.000	0.000	0.000	0.000
315	A	441	HOH	0	-0.060	-0.047	47.869	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	442	HOH	0	-0.042	-0.048	45.548	0.000	0.000	0.000	0.000	0.000	0.000
317	A	443	HOH	0	0.025	0.010	29.704	0.002	0.002	0.000	0.000	0.000	0.000
318	A	444	HOH	0	0.017	0.012	20.545	0.009	0.009	0.000	0.000	0.000	0.000
319	A	445	HOH	0	-0.061	-0.051	50.850	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	446	HOH	0	0.048	0.026	59.834	0.000	0.000	0.000	0.000	0.000	0.000
321	A	447	HOH	0	-0.023	-0.015	33.597	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	448	HOH	0	0.003	0.003	46.358	0.000	0.000	0.000	0.000	0.000	0.000
323	A	450	HOH	0	-0.024	-0.024	49.908	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	451	HOH	0	0.031	0.021	29.215	0.004	0.004	0.000	0.000	0.000	0.000
325	A	452	HOH	0	0.013	0.009	45.196	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	457	HOH	0	-0.019	-0.039	50.276	0.000	0.000	0.000	0.000	0.000	0.000
327	A	460	HOH	0	-0.011	-0.012	37.772	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	461	HOH	0	0.000	-0.008	15.463	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	462	HOH	0	-0.026	-0.017	27.041	0.002	0.002	0.000	0.000	0.000	0.000
330	A	464	HOH	0	0.033	0.019	56.352	0.000	0.000	0.000	0.000	0.000	0.000
331	A	466	HOH	0	-0.046	-0.038	17.029	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	468	HOH	0	-0.042	-0.029	23.314	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	469	HOH	0	0.027	0.014	21.792	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	471	HOH	0	-0.065	-0.043	58.957	0.000	0.000	0.000	0.000	0.000	0.000
335	A	472	HOH	0	-0.011	-0.010	46.529	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	475	HOH	0	0.043	0.022	30.145	0.000	0.000	0.000	0.000	0.000	0.000
337	A	476	HOH	0	-0.025	-0.012	25.295	0.004	0.004	0.000	0.000	0.000	0.000
338	A	478	HOH	0	0.003	-0.006	42.788	0.001	0.001	0.000	0.000	0.000	0.000
339	A	480	HOH	0	0.036	0.029	14.873	-0.026	-0.026	0.000	0.000	0.000	0.000
340	A	482	HOH	0	-0.046	-0.030	23.007	0.007	0.007	0.000	0.000	0.000	0.000
341	A	483	HOH	0	-0.018	-0.015	43.377	0.001	0.001	0.000	0.000	0.000	0.000
342	A	484	HOH	0	-0.039	-0.024	11.011	-0.073	-0.073	0.000	0.000	0.000	0.000
343	A	485	HOH	0	-0.031	-0.027	53.657	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	486	HOH	0	-0.014	-0.025	10.867	-0.070	-0.070	0.000	0.000	0.000	0.000
345	A	488	HOH	0	0.032	0.030	46.750	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	489	HOH	0	-0.015	-0.001	17.430	-0.019	-0.019	0.000	0.000	0.000	0.000
347	A	491	HOH	0	-0.008	-0.008	43.752	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	492	HOH	0	-0.054	-0.031	57.530	0.000	0.000	0.000	0.000	0.000	0.000
349	A	493	HOH	0	-0.059	-0.043	33.064	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	495	HOH	0	-0.026	-0.028	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	496	HOH	0	-0.037	-0.032	53.605	0.000	0.000	0.000	0.000	0.000	0.000
352	A	497	HOH	0	-0.005	-0.010	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	499	HOH	0	-0.072	-0.060	46.818	0.001	0.001	0.000	0.000	0.000	0.000
354	A	500	HOH	0	0.036	0.024	32.472	0.001	0.001	0.000	0.000	0.000	0.000
355	A	501	HOH	0	-0.017	-0.011	35.283	0.002	0.002	0.000	0.000	0.000	0.000
356	A	502	HOH	0	-0.009	-0.007	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	503	HOH	0	0.012	0.008	41.554	0.002	0.002	0.000	0.000	0.000	0.000
358	A	504	HOH	0	0.040	0.022	49.048	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	506	HOH	0	-0.031	-0.015	31.253	0.001	0.001	0.000	0.000	0.000	0.000
360	A	508	HOH	0	0.027	0.034	43.426	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	509	HOH	0	-0.024	-0.035	42.029	0.001	0.001	0.000	0.000	0.000	0.000
362	A	510	HOH	0	0.017	0.016	27.941	0.002	0.002	0.000	0.000	0.000	0.000
363	A	511	HOH	0	-0.041	-0.020	49.256	0.000	0.000	0.000	0.000	0.000	0.000
364	A	512	HOH	0	-0.012	-0.012	27.137	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	514	HOH	0	-0.032	-0.026	24.706	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	516	HOH	0	-0.032	-0.021	60.415	0.001	0.001	0.000	0.000	0.000	0.000
367	A	517	HOH	0	-0.033	-0.039	18.891	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	518	HOH	0	-0.043	-0.038	5.772	0.304	0.304	0.000	0.000	0.000	0.000
369	A	519	HOH	0	0.000	-0.002	18.833	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	522	HOH	0	-0.020	-0.028	35.733	0.001	0.001	0.000	0.000	0.000	0.000
371	A	523	HOH	0	-0.039	-0.025	49.431	0.000	0.000	0.000	0.000	0.000	0.000
372	A	525	HOH	0	-0.049	-0.031	33.260	0.003	0.003	0.000	0.000	0.000	0.000
373	A	527	HOH	0	0.026	0.020	44.300	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	530	HOH	0	-0.024	-0.031	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	531	HOH	0	0.031	0.031	19.879	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	532	HOH	0	-0.008	0.011	30.869	0.003	0.003	0.000	0.000	0.000	0.000
377	A	533	HOH	0	-0.029	-0.028	17.306	0.011	0.011	0.000	0.000	0.000	0.000
378	A	534	HOH	0	-0.022	-0.016	26.930	0.000	0.000	0.000	0.000	0.000	0.000
379	A	538	HOH	0	-0.006	0.026	29.007	0.004	0.004	0.000	0.000	0.000	0.000
380	A	540	HOH	0	-0.026	-0.019	11.581	-0.035	-0.035	0.000	0.000	0.000	0.000
381	A	541	HOH	0	0.004	-0.001	56.837	0.000	0.000	0.000	0.000	0.000	0.000
382	A	542	HOH	0	-0.021	-0.010	28.190	0.001	0.001	0.000	0.000	0.000	0.000
383	A	543	HOH	0	0.000	-0.017	15.141	-0.020	-0.020	0.000	0.000	0.000	0.000
384	A	544	HOH	0	-0.027	-0.025	36.770	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	545	HOH	0	-0.003	-0.011	47.562	0.000	0.000	0.000	0.000	0.000	0.000
386	A	548	HOH	0	-0.011	-0.010	27.422	0.002	0.002	0.000	0.000	0.000	0.000
387	A	549	HOH	0	-0.042	-0.020	45.051	0.001	0.001	0.000	0.000	0.000	0.000
388	A	550	HOH	0	-0.051	-0.035	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	552	HOH	0	-0.001	-0.014	17.271	0.002	0.002	0.000	0.000	0.000	0.000
390	A	553	HOH	0	-0.016	-0.015	46.521	0.001	0.001	0.000	0.000	0.000	0.000
391	A	555	HOH	0	-0.045	-0.038	39.584	0.001	0.001	0.000	0.000	0.000	0.000
392	A	556	HOH	0	-0.043	-0.049	22.015	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	557	HOH	0	-0.059	-0.046	39.889	0.002	0.002	0.000	0.000	0.000	0.000
394	A	558	HOH	0	-0.014	-0.037	31.058	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	560	HOH	0	-0.026	-0.024	14.626	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	561	HOH	0	-0.009	-0.014	27.357	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	562	HOH	0	-0.054	-0.036	48.023	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	563	HOH	0	-0.036	-0.025	32.934	0.002	0.002	0.000	0.000	0.000	0.000
399	A	569	HOH	0	-0.007	-0.006	30.848	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	571	HOH	0	-0.011	-0.010	21.043	0.011	0.011	0.000	0.000	0.000	0.000
401	A	572	HOH	0	0.003	0.005	26.858	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	574	HOH	0	-0.012	-0.014	36.521	0.002	0.002	0.000	0.000	0.000	0.000
403	A	576	HOH	0	-0.046	-0.026	39.111	0.001	0.001	0.000	0.000	0.000	0.000
404	A	577	HOH	0	-0.018	-0.008	37.462	0.000	0.000	0.000	0.000	0.000	0.000
405	A	579	HOH	0	-0.005	0.012	33.714	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	580	HOH	0	0.041	0.035	33.604	0.000	0.000	0.000	0.000	0.000	0.000
407	A	582	HOH	0	-0.032	-0.022	26.724	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	584	HOH	0	-0.021	-0.013	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	585	HOH	0	0.006	-0.002	32.318	0.000	0.000	0.000	0.000	0.000	0.000
410	A	586	HOH	0	-0.016	-0.015	53.177	0.000	0.000	0.000	0.000	0.000	0.000
411	A	587	HOH	0	-0.067	-0.042	26.440	0.002	0.002	0.000	0.000	0.000	0.000
412	A	588	HOH	0	-0.001	0.018	18.210	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	592	HOH	0	-0.003	0.000	7.249	0.118	0.118	0.000	0.000	0.000	0.000
414	A	593	HOH	0	-0.061	-0.057	32.718	0.001	0.001	0.000	0.000	0.000	0.000
415	A	594	HOH	0	-0.040	-0.030	60.995	0.000	0.000	0.000	0.000	0.000	0.000
416	A	596	HOH	0	-0.059	-0.040	60.275	0.000	0.000	0.000	0.000	0.000	0.000
417	A	599	HOH	0	0.017	0.016	19.947	0.008	0.008	0.000	0.000	0.000	0.000
418	A	601	HOH	0	-0.071	-0.055	40.458	0.001	0.001	0.000	0.000	0.000	0.000
419	A	602	HOH	0	-0.027	-0.021	44.655	0.000	0.000	0.000	0.000	0.000	0.000
420	A	604	HOH	0	-0.037	-0.022	27.948	0.001	0.001	0.000	0.000	0.000	0.000
421	A	607	HOH	0	-0.039	-0.026	30.312	0.001	0.001	0.000	0.000	0.000	0.000
422	A	609	HOH	0	0.014	0.010	26.438	0.007	0.007	0.000	0.000	0.000	0.000
423	A	611	HOH	0	-0.016	-0.014	25.953	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	612	HOH	0	-0.010	0.001	59.654	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	613	HOH	0	0.008	0.007	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	616	HOH	0	0.001	-0.015	57.044	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	618	HOH	0	-0.066	-0.076	30.294	0.005	0.005	0.000	0.000	0.000	0.000
428	A	619	HOH	0	-0.049	-0.032	62.749	0.000	0.000	0.000	0.000	0.000	0.000
429	A	620	HOH	0	-0.044	-0.035	59.899	0.001	0.001	0.000	0.000	0.000	0.000
430	A	623	HOH	0	-0.042	-0.028	19.379	0.003	0.003	0.000	0.000	0.000	0.000
431	A	624	HOH	0	-0.044	-0.034	38.211	0.001	0.001	0.000	0.000	0.000	0.000
432	A	625	HOH	0	-0.031	-0.023	26.229	0.003	0.003	0.000	0.000	0.000	0.000
433	A	628	HOH	0	0.023	0.015	37.211	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	631	HOH	0	-0.033	-0.018	53.936	0.000	0.000	0.000	0.000	0.000	0.000
435	B	505	HOH	0	-0.032	-0.023	46.726	0.001	0.001	0.000	0.000	0.000	0.000
436	B	529	HOH	0	-0.037	-0.022	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	536	HOH	0	-0.021	-0.011	42.694	0.001	0.001	0.000	0.000	0.000	0.000
438	B	537	HOH	0	-0.025	-0.020	19.540	0.010	0.010	0.000	0.000	0.000	0.000
439	B	576	HOH	0	-0.017	-0.021	46.286	0.001	0.001	0.000	0.000	0.000	0.000
440	B	718	HOH	0	0.012	0.007	40.811	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:66:GLY)