FMO DATABASE

FMODB ID: PL7Z9

Calculation Name: 1BRT-A-Xray28

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 1BRT

Chain ID: A

ChEMBL ID:

UniProt ID: P29715

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	452
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4624184.442595
FMO2-HF: Nuclear repulsion	4506639.823227
FMO2-HF: Total energy	-117544.619367
FMO2-MP2: Total energy	-117891.101761

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:PRO)

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

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.
-354.327	-348.098	22.343	-13.901	-14.674	-0.138

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.742 / q_NPA : 0.853

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

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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	ILE	0	0.033	0.029	3.811	2.582	5.140	-0.032	-1.305	-1.220	-0.005
4	A	4	THR	0	-0.024	-0.025	7.049	0.904	0.904	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.041	-0.022	10.265	1.483	1.483	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.041	0.014	13.139	1.829	1.829	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.020	0.062	14.829	-0.693	-0.693	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.786	-0.884	17.315	-15.848	-15.848	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.004	-0.003	19.241	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.033	-0.016	19.622	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.029	0.003	15.353	-0.468	-0.468	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.036	0.011	11.068	1.458	1.458	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.057	-0.030	12.600	-0.425	-0.425	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.813	-0.899	7.441	-31.429	-31.429	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.017	-0.020	7.627	0.754	0.754	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.045	-0.047	2.642	-20.622	-17.476	2.301	-2.200	-3.247	-0.027
17	A	17	TYR	0	0.046	0.014	2.870	6.892	9.695	1.054	-1.281	-2.576	-0.013
18	A	18	GLU	-1	-0.764	-0.807	2.398	-73.649	-69.948	2.788	-3.154	-3.335	-0.039
19	A	19	ASP	-1	-0.873	-0.932	4.140	-24.916	-24.797	0.000	-0.024	-0.095	0.000
20	A	20	HIS	0	-0.034	-0.022	5.951	0.640	0.640	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.052	0.016	8.613	1.602	1.602	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.062	-0.035	11.989	-0.746	-0.746	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.049	0.024	14.773	0.696	0.696	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.013	0.016	16.118	-0.476	-0.476	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.002	0.001	13.659	-0.469	-0.469	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.021	0.009	14.141	1.048	1.048	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	-0.007	11.432	-1.749	-1.749	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.014	0.013	12.397	1.504	1.504	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.014	0.009	12.501	-2.346	-2.346	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.046	-0.006	12.041	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.084	0.030	15.460	0.345	0.345	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.063	0.017	17.218	-0.890	-0.890	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.021	-0.019	18.073	0.611	0.611	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.017	-0.024	15.585	-0.444	-0.444	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.019	-0.007	10.240	-0.187	-0.187	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.038	0.011	9.322	2.155	2.155	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.035	0.026	6.276	4.618	4.618	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.100	-0.040	10.750	2.085	2.085	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.047	0.029	12.436	2.436	2.436	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.821	-0.884	13.169	-18.974	-18.974	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.872	0.925	14.216	14.312	14.312	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.028	0.015	16.676	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.011	-0.012	12.406	-0.492	-0.492	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.018	0.030	14.415	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.044	0.029	16.333	0.498	0.498	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.000	-0.013	15.955	0.560	0.560	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.032	-0.018	11.758	0.090	0.090	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.779	-0.851	15.837	-14.920	-14.920	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.073	-0.028	19.280	0.718	0.718	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.028	-0.002	18.642	0.505	0.505	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.038	-0.024	16.408	0.419	0.419	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.748	0.851	9.313	24.463	24.463	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.063	0.017	10.858	0.720	0.720	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	0.010	7.479	-2.863	-2.863	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.011	0.018	7.672	1.374	1.374	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.011	-0.039	6.875	-5.321	-5.321	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.695	-0.807	7.452	-33.222	-33.222	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.865	0.898	9.271	17.471	17.471	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.795	0.843	12.000	18.341	18.341	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.003	-0.010	13.037	1.507	1.507	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.048	-0.012	12.671	1.669	1.669	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.069	0.033	10.116	-2.328	-2.328	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.030	-0.008	6.068	1.843	1.843	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.023	0.007	7.252	-5.415	-5.415	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.035	0.038	8.601	1.654	1.654	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.079	-0.046	11.375	1.957	1.957	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.031	0.031	14.355	1.011	1.011	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.082	-0.054	17.359	0.503	0.503	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.016	-0.020	19.820	0.575	0.575	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.049	0.023	19.420	-0.843	-0.843	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.028	-0.041	17.311	-0.884	-0.884	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.765	-0.866	21.371	-12.782	-12.782	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.007	-0.021	21.061	-0.468	-0.468	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.794	-0.844	21.610	-12.641	-12.641	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.039	-0.024	18.377	-0.372	-0.372	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.001	0.013	17.152	-0.913	-0.913	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.032	0.009	16.695	-1.159	-1.159	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.025	0.017	17.785	-0.364	-0.364	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.762	-0.855	13.295	-21.487	-21.487	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.002	0.007	12.984	-1.558	-1.558	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.062	0.026	13.855	-0.317	-0.317	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.027	0.004	11.616	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.006	0.016	8.627	-1.054	-1.054	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.003	0.001	10.686	-0.667	-0.667	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.863	-0.932	13.199	-15.703	-15.703	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.102	-0.061	9.017	0.369	0.369	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.054	-0.025	6.662	-0.607	-0.607	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.844	-0.910	10.741	-15.992	-15.992	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.076	-0.028	11.229	0.664	0.664	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.063	0.035	14.978	1.101	1.101	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.905	-0.953	18.348	-13.590	-13.590	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.005	0.012	16.077	-0.237	-0.237	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.005	0.000	17.441	0.827	0.827	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.017	0.001	16.089	-1.244	-1.244	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.019	0.003	16.902	1.111	1.111	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.029	0.022	17.195	-1.243	-1.243	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.014	-0.017	18.272	0.746	0.746	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.031	0.036	19.787	-0.273	-0.273	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.018	-0.032	20.442	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.055	0.033	18.283	0.113	0.113	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.094	-0.062	19.127	0.038	0.038	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.080	0.056	21.816	0.365	0.365	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.748	-0.881	16.860	-17.688	-17.688	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.017	0.006	18.651	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.046	0.035	20.670	0.292	0.292	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.797	0.883	22.592	12.181	12.181	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.021	-0.042	18.382	0.318	0.318	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.012	0.015	21.480	0.266	0.266	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.048	-0.034	23.921	0.496	0.496	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.008	-0.001	23.751	0.416	0.416	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.068	-0.038	20.975	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.010	0.032	23.562	0.117	0.117	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.008	-0.034	23.054	-0.628	-0.628	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.008	0.015	23.254	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.751	0.876	16.979	16.653	16.653	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.064	-0.031	18.522	-0.664	-0.664	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.041	0.035	21.164	0.748	0.748	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.814	0.901	21.988	12.679	12.679	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.004	-0.009	21.468	-0.795	-0.795	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.017	-0.004	21.654	0.615	0.615	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.040	-0.022	21.920	-0.763	-0.763	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.020	0.012	20.594	0.521	0.521	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.006	-0.003	23.296	-0.513	-0.513	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.010	-0.007	25.053	-0.152	-0.152	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.036	0.003	24.941	0.407	0.407	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.851	-0.894	25.609	-11.966	-11.966	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.028	0.005	29.454	0.097	0.097	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.019	-0.038	31.607	-0.148	-0.148	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.054	0.024	29.087	0.339	0.339	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.054	-0.014	32.865	0.172	0.172	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.874	0.964	35.290	7.772	7.772	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.014	-0.052	38.437	0.033	0.033	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.926	-0.960	41.163	-7.032	-7.032	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.895	-0.925	40.628	-7.913	-7.913	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.014	0.030	36.441	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.016	-0.020	40.175	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.872	-0.924	38.731	-7.920	-7.920	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.012	36.377	-0.225	-0.225	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.002	-0.002	34.225	0.217	0.217	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.034	-0.022	35.169	0.202	0.202	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.038	0.036	36.637	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.042	0.015	33.441	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.871	-0.956	35.303	-8.253	-8.253	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.018	0.009	31.498	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.032	-0.006	29.739	-0.249	-0.249	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.836	-0.900	31.250	-9.526	-9.526	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.021	0.004	33.141	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.022	0.033	27.763	-0.088	-0.088	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.012	-0.003	28.031	-0.262	-0.262	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.018	-0.008	29.487	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.036	0.021	30.495	0.031	0.031	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.016	-0.005	24.564	-0.138	-0.138	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.973	0.980	27.351	10.591	10.591	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.050	-0.020	28.930	0.060	0.060	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.828	-0.912	28.261	-10.916	-10.916	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.894	0.957	18.944	15.533	15.533	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.016	-0.012	21.303	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.018	0.020	25.369	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.012	0.008	24.657	0.155	0.155	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.034	-0.009	20.357	0.140	0.140	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.008	0.022	25.110	-0.265	-0.265	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.027	0.019	27.616	0.091	0.091	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.002	0.003	22.909	0.110	0.110	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.053	-0.004	20.175	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.006	0.005	26.126	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.817	-0.903	29.625	-9.676	-9.676	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.094	-0.027	20.782	0.129	0.129	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.023	-0.012	20.599	-0.263	-0.263	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.006	0.016	27.180	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.024	-0.021	27.176	0.118	0.118	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.847	-0.898	31.063	-9.003	-9.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.877	-0.942	33.540	-8.889	-8.889	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.039	-0.035	29.500	0.185	0.185	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.021	-0.012	28.845	-0.269	-0.269	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.031	-0.005	29.888	0.352	0.352	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.065	-0.036	31.381	0.063	0.063	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.866	0.928	28.146	10.110	10.110	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.024	0.021	22.914	-0.512	-0.512	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.011	0.031	24.490	0.301	0.301	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.916	-0.964	25.449	-10.945	-10.945	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.870	-0.943	22.941	-12.148	-12.148	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.009	0.018	20.736	-0.744	-0.744	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.059	0.021	20.818	-0.751	-0.751	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.908	0.949	22.009	12.547	12.547	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.003	0.004	15.293	-0.872	-0.872	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.029	0.042	17.572	-0.991	-0.991	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.023	-0.015	18.824	-0.637	-0.637	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.019	-0.025	17.279	0.408	0.408	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.001	0.015	13.284	-1.027	-1.027	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.015	0.023	15.457	-0.700	-0.700	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.036	-0.014	17.956	0.027	0.027	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.054	-0.024	13.581	-0.495	-0.495	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.080	0.053	14.377	-1.166	-1.166	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.002	0.003	15.404	1.017	1.017	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.003	-0.020	17.155	0.682	0.682	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.008	0.004	20.381	0.704	0.704	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.034	0.019	17.688	0.554	0.554	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.014	0.003	19.721	0.406	0.406	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.000	-0.002	21.369	0.535	0.535	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.002	0.001	22.217	0.616	0.616	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.081	0.074	20.550	0.340	0.340	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.013	-0.011	22.638	0.270	0.270	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.078	-0.038	25.992	0.392	0.392	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.045	-0.024	22.974	0.148	0.148	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.033	0.000	22.562	0.522	0.522	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.041	0.041	27.029	0.111	0.111	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.031	0.008	27.101	0.384	0.384	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.750	-0.819	29.584	-9.249	-9.249	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.039	0.022	25.228	-0.147	-0.147	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.841	0.912	30.216	8.654	8.654	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.008	32.951	0.192	0.192	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.765	-0.867	27.799	-11.246	-11.246	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.008	0.014	29.615	-0.096	-0.096	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.043	-0.012	30.742	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.896	0.956	29.320	10.023	10.023	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.020	0.002	26.684	-0.290	-0.290	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.862	-0.909	28.164	-10.524	-10.524	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.013	0.015	24.605	0.064	0.064	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.026	-0.019	27.028	0.111	0.111	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.026	0.017	26.331	-0.533	-0.533	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.007	0.010	24.784	0.339	0.339	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.003	0.000	26.453	-0.521	-0.521	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.009	0.004	25.476	0.320	0.320	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.012	0.004	27.253	-0.570	-0.570	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.022	0.008	29.038	0.300	0.300	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.013	0.011	30.502	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.011	0.002	32.797	0.274	0.274	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.754	-0.842	28.360	-11.410	-11.410	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.856	0.921	30.859	9.741	9.741	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.067	-0.030	26.124	-0.082	-0.082	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.024	-0.009	25.742	0.019	0.019	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.011	0.009	29.974	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.051	0.032	32.726	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.858	-0.909	33.811	-8.029	-8.029	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.053	-0.020	34.692	0.064	0.064	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.030	-0.014	30.255	-0.164	-0.164	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.031	0.016	30.827	0.182	0.182	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.793	0.864	32.389	8.573	8.573	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.006	0.001	35.443	0.291	0.291	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.020	-0.027	27.512	0.104	0.104	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.033	0.041	33.461	-0.121	-0.121	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.919	0.959	35.015	8.131	8.131	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.004	0.015	34.387	0.168	0.168	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.012	0.002	29.622	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.001	0.008	33.935	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.050	-0.034	33.247	0.154	0.154	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.021	0.014	30.339	-0.137	-0.137	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.916	-0.949	30.048	-9.280	-9.280	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.062	-0.070	30.861	-0.397	-0.397	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.001	0.000	29.861	0.216	0.216	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.734	-0.825	30.969	-9.090	-9.090	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.001	-0.013	28.779	0.157	0.157	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.821	-0.897	32.053	-8.489	-8.489	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.048	0.020	34.232	-0.080	-0.080	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	0.010	28.827	-0.076	-0.076	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.007	0.014	27.096	0.170	0.170	0.000	0.000	0.000	0.000
257	A	257	HIS	1	0.782	0.865	23.660	12.450	12.450	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.006	22.980	-0.492	-0.492	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.040	-0.029	23.705	-0.162	-0.162	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.025	0.025	17.745	0.201	0.201	0.000	0.000	0.000	0.000
261	A	261	TRP	0	-0.002	-0.015	17.787	-0.146	-0.146	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.015	-0.014	21.982	0.240	0.240	0.000	0.000	0.000	0.000
263	A	263	HIS	0	0.014	0.021	25.234	0.231	0.231	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.059	0.043	22.127	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.886	-0.945	23.738	-12.403	-12.403	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.758	-0.841	26.260	-10.534	-10.534	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.000	0.002	21.986	0.071	0.071	0.000	0.000	0.000	0.000
268	A	268	ASN	0	0.025	-0.017	20.984	-0.517	-0.517	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.030	0.005	23.602	0.115	0.115	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.018	0.017	26.710	0.153	0.153	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.025	0.001	19.695	0.066	0.066	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.019	0.016	21.688	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.006	-0.009	24.532	0.202	0.202	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.001	0.014	23.816	0.246	0.246	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.009	-0.016	20.071	0.080	0.080	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.043	-0.006	24.232	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	277	LYS	0	0.024	0.052	26.711	-0.393	-0.393	0.000	0.000	0.000	0.000
278	A	278	CL-	-1	-0.843	-0.850	20.247	-15.785	-15.785	0.000	0.000	0.000	0.000
279	A	279	HOH	0	0.019	0.013	17.752	0.054	0.054	0.000	0.000	0.000	0.000
280	A	281	HOH	0	-0.022	-0.012	16.322	0.498	0.498	0.000	0.000	0.000	0.000
281	A	282	HOH	0	-0.034	-0.022	18.831	0.245	0.245	0.000	0.000	0.000	0.000
282	A	283	HOH	0	-0.047	-0.034	7.124	1.401	1.401	0.000	0.000	0.000	0.000
283	A	285	HOH	0	0.072	0.036	16.601	0.196	0.196	0.000	0.000	0.000	0.000
284	A	286	HOH	0	-0.009	-0.018	19.107	0.300	0.300	0.000	0.000	0.000	0.000
285	A	290	HOH	0	-0.039	-0.023	17.088	-0.156	-0.156	0.000	0.000	0.000	0.000
286	A	291	HOH	0	-0.044	-0.023	21.425	0.239	0.239	0.000	0.000	0.000	0.000
287	A	292	HOH	0	-0.002	-0.002	35.108	0.081	0.081	0.000	0.000	0.000	0.000
288	A	293	HOH	0	-0.039	-0.030	27.146	0.089	0.089	0.000	0.000	0.000	0.000
289	A	294	HOH	0	-0.043	-0.026	27.671	0.090	0.090	0.000	0.000	0.000	0.000
290	A	295	HOH	0	-0.041	-0.025	33.714	0.047	0.047	0.000	0.000	0.000	0.000
291	A	296	HOH	0	-0.027	-0.010	15.228	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	297	HOH	0	-0.002	0.003	14.459	-0.479	-0.479	0.000	0.000	0.000	0.000
293	A	298	HOH	0	0.021	-0.005	13.024	0.486	0.486	0.000	0.000	0.000	0.000
294	A	299	HOH	0	-0.050	-0.029	11.203	-0.335	-0.335	0.000	0.000	0.000	0.000
295	A	300	HOH	0	-0.023	-0.023	7.167	1.846	1.846	0.000	0.000	0.000	0.000
296	A	301	HOH	0	-0.035	-0.024	13.963	-0.419	-0.419	0.000	0.000	0.000	0.000
297	A	302	HOH	0	-0.010	-0.009	14.967	-0.733	-0.733	0.000	0.000	0.000	0.000
298	A	303	HOH	0	0.010	-0.018	28.026	-0.100	-0.100	0.000	0.000	0.000	0.000
299	A	304	HOH	0	-0.023	-0.015	29.357	0.127	0.127	0.000	0.000	0.000	0.000
300	A	305	HOH	0	-0.037	-0.024	26.112	0.128	0.128	0.000	0.000	0.000	0.000
301	A	306	HOH	0	-0.007	-0.001	26.018	-0.225	-0.225	0.000	0.000	0.000	0.000
302	A	307	HOH	0	0.011	0.000	29.385	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	308	HOH	0	-0.037	-0.036	6.267	-2.405	-2.405	0.000	0.000	0.000	0.000
304	A	309	HOH	0	-0.043	-0.041	11.161	0.604	0.604	0.000	0.000	0.000	0.000
305	A	310	HOH	0	0.043	0.027	24.610	-0.145	-0.145	0.000	0.000	0.000	0.000
306	A	311	HOH	0	-0.011	-0.013	27.759	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	313	HOH	0	-0.023	-0.018	23.967	0.196	0.196	0.000	0.000	0.000	0.000
308	A	314	HOH	0	-0.013	-0.010	7.492	1.858	1.858	0.000	0.000	0.000	0.000
309	A	315	HOH	0	0.002	0.002	16.879	0.209	0.209	0.000	0.000	0.000	0.000
310	A	318	HOH	0	-0.045	-0.037	16.137	0.382	0.382	0.000	0.000	0.000	0.000
311	A	319	HOH	0	0.036	0.021	12.882	0.837	0.837	0.000	0.000	0.000	0.000
312	A	320	HOH	0	-0.021	-0.009	21.855	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	321	HOH	0	-0.003	0.001	15.087	-0.533	-0.533	0.000	0.000	0.000	0.000
314	A	322	HOH	0	-0.033	-0.016	27.668	-0.177	-0.177	0.000	0.000	0.000	0.000
315	A	323	HOH	0	-0.026	-0.017	17.046	0.095	0.095	0.000	0.000	0.000	0.000
316	A	324	HOH	0	-0.052	-0.029	30.164	0.136	0.136	0.000	0.000	0.000	0.000
317	A	325	HOH	0	-0.027	-0.017	26.802	-0.201	-0.201	0.000	0.000	0.000	0.000
318	A	326	HOH	0	-0.026	-0.018	29.567	0.022	0.022	0.000	0.000	0.000	0.000
319	A	327	HOH	0	-0.031	-0.020	16.181	0.299	0.299	0.000	0.000	0.000	0.000
320	A	328	HOH	0	0.005	0.002	18.223	0.414	0.414	0.000	0.000	0.000	0.000
321	A	330	HOH	0	0.004	0.002	16.273	0.510	0.510	0.000	0.000	0.000	0.000
322	A	331	HOH	0	-0.024	-0.023	17.250	0.441	0.441	0.000	0.000	0.000	0.000
323	A	332	HOH	0	0.001	0.002	16.617	0.522	0.522	0.000	0.000	0.000	0.000
324	A	333	HOH	0	-0.015	-0.020	7.516	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	335	HOH	0	-0.064	-0.049	15.500	0.133	0.133	0.000	0.000	0.000	0.000
326	A	336	HOH	0	0.034	0.021	9.156	-1.219	-1.219	0.000	0.000	0.000	0.000
327	A	337	HOH	0	-0.024	-0.012	23.105	0.106	0.106	0.000	0.000	0.000	0.000
328	A	338	HOH	0	0.011	-0.003	22.219	0.116	0.116	0.000	0.000	0.000	0.000
329	A	340	HOH	0	-0.031	-0.023	22.619	0.061	0.061	0.000	0.000	0.000	0.000
330	A	341	HOH	0	0.004	0.001	11.637	1.052	1.052	0.000	0.000	0.000	0.000
331	A	342	HOH	0	0.032	0.022	9.368	0.592	0.592	0.000	0.000	0.000	0.000
332	A	343	HOH	0	0.023	0.013	3.433	-4.822	-4.416	0.015	-0.209	-0.213	-0.002
333	A	344	HOH	0	-0.028	-0.021	2.717	-5.209	-4.161	0.549	-0.730	-0.868	-0.008
334	A	345	HOH	0	0.010	0.000	15.730	0.535	0.535	0.000	0.000	0.000	0.000
335	A	346	HOH	0	-0.064	-0.041	19.725	0.045	0.045	0.000	0.000	0.000	0.000
336	A	347	HOH	0	-0.011	0.002	19.979	-0.243	-0.243	0.000	0.000	0.000	0.000
337	A	349	HOH	0	-0.034	-0.022	29.155	0.092	0.092	0.000	0.000	0.000	0.000
338	A	350	HOH	0	-0.021	-0.012	28.521	0.123	0.123	0.000	0.000	0.000	0.000
339	A	351	HOH	0	-0.034	-0.018	22.472	-0.023	-0.023	0.000	0.000	0.000	0.000
340	A	353	HOH	0	-0.029	-0.027	9.934	0.702	0.702	0.000	0.000	0.000	0.000
341	A	355	HOH	0	0.003	0.015	18.270	-0.305	-0.305	0.000	0.000	0.000	0.000
342	A	356	HOH	0	-0.006	-0.011	31.575	0.081	0.081	0.000	0.000	0.000	0.000
343	A	358	HOH	0	-0.017	-0.011	5.372	2.063	2.063	0.000	0.000	0.000	0.000
344	A	359	HOH	0	0.017	0.015	2.911	-7.335	-6.368	0.308	-0.671	-0.605	-0.007
345	A	362	HOH	0	0.017	0.005	19.849	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	363	HOH	0	0.056	0.046	17.801	-0.181	-0.181	0.000	0.000	0.000	0.000
347	A	364	HOH	0	0.011	0.011	19.557	-0.357	-0.357	0.000	0.000	0.000	0.000
348	A	368	HOH	0	-0.034	-0.033	18.954	0.081	0.081	0.000	0.000	0.000	0.000
349	A	370	HOH	0	-0.013	-0.014	16.888	-0.483	-0.483	0.000	0.000	0.000	0.000
350	A	371	HOH	0	-0.047	-0.048	17.876	0.166	0.166	0.000	0.000	0.000	0.000
351	A	372	HOH	0	-0.047	-0.021	7.014	0.845	0.845	0.000	0.000	0.000	0.000
352	A	373	HOH	0	0.044	0.035	1.716	-18.684	-27.203	15.360	-4.327	-2.515	-0.037
353	A	374	HOH	0	-0.035	-0.025	5.151	2.458	2.458	0.000	0.000	0.000	0.000
354	A	375	HOH	0	-0.009	-0.011	7.561	0.434	0.434	0.000	0.000	0.000	0.000
355	A	377	HOH	0	-0.025	-0.017	12.429	0.168	0.168	0.000	0.000	0.000	0.000
356	A	378	HOH	0	-0.031	-0.025	16.667	0.233	0.233	0.000	0.000	0.000	0.000
357	A	381	HOH	0	0.001	0.006	24.042	-0.233	-0.233	0.000	0.000	0.000	0.000
358	A	382	HOH	0	0.005	-0.004	21.862	-0.063	-0.063	0.000	0.000	0.000	0.000
359	A	384	HOH	0	-0.008	0.002	18.258	0.442	0.442	0.000	0.000	0.000	0.000
360	A	387	HOH	0	-0.044	-0.035	10.438	0.106	0.106	0.000	0.000	0.000	0.000
361	A	388	HOH	0	0.021	0.014	9.596	1.037	1.037	0.000	0.000	0.000	0.000
362	A	389	HOH	0	-0.062	-0.054	13.086	0.562	0.562	0.000	0.000	0.000	0.000
363	A	390	HOH	0	-0.006	-0.007	13.446	-0.723	-0.723	0.000	0.000	0.000	0.000
364	A	392	HOH	0	-0.014	-0.009	16.717	-0.317	-0.317	0.000	0.000	0.000	0.000
365	A	394	HOH	0	-0.023	-0.013	10.864	-0.522	-0.522	0.000	0.000	0.000	0.000
366	A	395	HOH	0	-0.011	-0.017	6.486	-1.957	-1.957	0.000	0.000	0.000	0.000
367	A	396	HOH	0	-0.003	0.004	7.337	-1.077	-1.077	0.000	0.000	0.000	0.000
368	A	397	HOH	0	-0.047	-0.029	10.690	-0.357	-0.357	0.000	0.000	0.000	0.000
369	A	400	HOH	0	-0.026	-0.014	32.951	0.088	0.088	0.000	0.000	0.000	0.000
370	A	401	HOH	0	-0.043	-0.041	24.293	-0.230	-0.230	0.000	0.000	0.000	0.000
371	A	402	HOH	0	-0.001	-0.005	29.816	0.113	0.113	0.000	0.000	0.000	0.000
372	A	403	HOH	0	0.006	0.021	30.788	-0.117	-0.117	0.000	0.000	0.000	0.000
373	A	407	HOH	0	-0.033	-0.016	25.532	0.173	0.173	0.000	0.000	0.000	0.000
374	A	408	HOH	0	-0.020	-0.026	24.302	-0.057	-0.057	0.000	0.000	0.000	0.000
375	A	409	HOH	0	-0.036	-0.024	32.803	0.022	0.022	0.000	0.000	0.000	0.000
376	A	410	HOH	0	-0.001	0.011	18.008	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	411	HOH	0	-0.019	-0.021	20.385	0.076	0.076	0.000	0.000	0.000	0.000
378	A	412	HOH	0	0.000	-0.006	21.993	-0.096	-0.096	0.000	0.000	0.000	0.000
379	A	414	HOH	0	-0.029	-0.019	18.537	-0.200	-0.200	0.000	0.000	0.000	0.000
380	A	415	HOH	0	-0.067	-0.066	27.476	0.160	0.160	0.000	0.000	0.000	0.000
381	A	416	HOH	0	-0.005	0.024	27.939	-0.027	-0.027	0.000	0.000	0.000	0.000
382	A	417	HOH	0	-0.013	-0.011	24.095	-0.030	-0.030	0.000	0.000	0.000	0.000
383	A	418	HOH	0	-0.011	0.009	25.047	0.233	0.233	0.000	0.000	0.000	0.000
384	A	419	HOH	0	-0.042	-0.028	26.305	0.141	0.141	0.000	0.000	0.000	0.000
385	A	420	HOH	0	-0.040	-0.044	36.265	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	424	HOH	0	-0.037	-0.023	34.813	-0.019	-0.019	0.000	0.000	0.000	0.000
387	A	425	HOH	0	-0.015	-0.011	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	426	HOH	0	-0.015	-0.009	34.208	0.089	0.089	0.000	0.000	0.000	0.000
389	A	428	HOH	0	-0.045	-0.025	42.020	0.032	0.032	0.000	0.000	0.000	0.000
390	A	429	HOH	0	-0.050	-0.028	34.038	0.073	0.073	0.000	0.000	0.000	0.000
391	A	430	HOH	0	-0.036	-0.024	33.426	-0.042	-0.042	0.000	0.000	0.000	0.000
392	A	431	HOH	0	-0.035	-0.021	34.072	0.058	0.058	0.000	0.000	0.000	0.000
393	A	432	HOH	0	-0.046	-0.032	32.867	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	433	HOH	0	-0.016	-0.002	29.087	-0.170	-0.170	0.000	0.000	0.000	0.000
395	A	434	HOH	0	-0.041	-0.023	32.088	0.107	0.107	0.000	0.000	0.000	0.000
396	A	436	HOH	0	-0.024	-0.017	30.527	0.076	0.076	0.000	0.000	0.000	0.000
397	A	437	HOH	0	-0.024	-0.012	29.202	0.143	0.143	0.000	0.000	0.000	0.000
398	A	444	HOH	0	-0.002	-0.007	26.015	-0.049	-0.049	0.000	0.000	0.000	0.000
399	A	447	HOH	0	-0.031	-0.023	32.086	-0.150	-0.150	0.000	0.000	0.000	0.000
400	A	449	HOH	0	-0.039	-0.038	25.860	-0.161	-0.161	0.000	0.000	0.000	0.000
401	A	450	HOH	0	0.021	0.011	29.451	-0.063	-0.063	0.000	0.000	0.000	0.000
402	A	451	HOH	0	-0.027	-0.029	27.958	0.080	0.080	0.000	0.000	0.000	0.000
403	A	454	HOH	0	-0.040	-0.032	31.503	-0.141	-0.141	0.000	0.000	0.000	0.000
404	A	455	HOH	0	-0.023	-0.024	31.488	0.145	0.145	0.000	0.000	0.000	0.000
405	A	456	HOH	0	-0.047	-0.039	35.962	-0.037	-0.037	0.000	0.000	0.000	0.000
406	A	457	HOH	0	-0.037	-0.024	34.937	0.098	0.098	0.000	0.000	0.000	0.000
407	A	459	HOH	0	0.007	-0.006	31.049	-0.112	-0.112	0.000	0.000	0.000	0.000
408	A	460	HOH	0	-0.039	-0.015	33.595	0.023	0.023	0.000	0.000	0.000	0.000
409	A	461	HOH	0	-0.029	-0.024	34.493	0.077	0.077	0.000	0.000	0.000	0.000
410	A	462	HOH	0	-0.065	-0.045	39.113	0.026	0.026	0.000	0.000	0.000	0.000
411	A	463	HOH	0	-0.020	-0.033	34.255	-0.076	-0.076	0.000	0.000	0.000	0.000
412	A	466	HOH	0	-0.033	-0.024	38.747	0.053	0.053	0.000	0.000	0.000	0.000
413	A	468	HOH	0	0.013	0.011	34.975	-0.010	-0.010	0.000	0.000	0.000	0.000
414	A	469	HOH	0	-0.015	-0.002	33.543	-0.116	-0.116	0.000	0.000	0.000	0.000
415	A	470	HOH	0	-0.040	-0.024	33.364	0.083	0.083	0.000	0.000	0.000	0.000
416	A	471	HOH	0	-0.051	-0.064	27.153	-0.147	-0.147	0.000	0.000	0.000	0.000
417	A	472	HOH	0	-0.005	0.002	24.144	-0.217	-0.217	0.000	0.000	0.000	0.000
418	A	473	HOH	0	-0.038	-0.020	32.621	0.065	0.065	0.000	0.000	0.000	0.000
419	A	474	HOH	0	-0.025	-0.028	38.965	0.038	0.038	0.000	0.000	0.000	0.000
420	A	476	HOH	0	-0.007	-0.004	39.181	-0.028	-0.028	0.000	0.000	0.000	0.000
421	A	477	HOH	0	0.032	0.026	36.751	-0.031	-0.031	0.000	0.000	0.000	0.000
422	A	481	HOH	0	-0.058	-0.051	17.060	-0.404	-0.404	0.000	0.000	0.000	0.000
423	A	482	HOH	0	-0.055	-0.036	18.818	0.140	0.140	0.000	0.000	0.000	0.000
424	A	483	HOH	0	0.006	0.001	22.371	-0.260	-0.260	0.000	0.000	0.000	0.000
425	A	485	HOH	0	0.018	0.019	29.010	-0.091	-0.091	0.000	0.000	0.000	0.000
426	A	486	HOH	0	0.026	0.020	27.811	-0.160	-0.160	0.000	0.000	0.000	0.000
427	A	487	HOH	0	-0.007	0.016	27.263	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	489	HOH	0	-0.009	-0.016	29.807	0.134	0.134	0.000	0.000	0.000	0.000
429	A	490	HOH	0	-0.076	-0.067	26.822	0.114	0.114	0.000	0.000	0.000	0.000
430	A	493	HOH	0	0.007	0.011	32.633	0.003	0.003	0.000	0.000	0.000	0.000
431	A	497	HOH	0	-0.008	-0.015	39.526	0.082	0.082	0.000	0.000	0.000	0.000
432	A	498	HOH	0	-0.026	-0.012	21.232	0.146	0.146	0.000	0.000	0.000	0.000
433	A	500	HOH	0	-0.038	-0.024	39.987	0.060	0.060	0.000	0.000	0.000	0.000
434	A	502	HOH	0	-0.030	-0.015	20.688	0.308	0.308	0.000	0.000	0.000	0.000
435	A	503	HOH	0	0.029	0.025	26.576	-0.138	-0.138	0.000	0.000	0.000	0.000
436	A	504	HOH	0	-0.010	-0.003	13.010	-0.172	-0.172	0.000	0.000	0.000	0.000
437	A	505	HOH	0	-0.012	-0.004	23.715	-0.256	-0.256	0.000	0.000	0.000	0.000
438	A	506	HOH	0	-0.062	-0.042	34.421	0.058	0.058	0.000	0.000	0.000	0.000
439	A	507	HOH	0	-0.020	-0.049	26.169	0.037	0.037	0.000	0.000	0.000	0.000
440	A	508	HOH	0	-0.052	-0.036	37.114	0.076	0.076	0.000	0.000	0.000	0.000
441	A	509	HOH	0	-0.042	-0.021	27.664	0.159	0.159	0.000	0.000	0.000	0.000
442	A	510	HOH	0	0.011	0.010	11.418	0.470	0.470	0.000	0.000	0.000	0.000
443	A	511	HOH	0	-0.022	-0.016	18.602	-0.013	-0.013	0.000	0.000	0.000	0.000
444	A	514	HOH	0	-0.035	-0.025	13.530	0.358	0.358	0.000	0.000	0.000	0.000
445	A	515	HOH	0	0.024	0.025	17.695	0.044	0.044	0.000	0.000	0.000	0.000
446	A	516	HOH	0	-0.019	-0.012	27.415	0.143	0.143	0.000	0.000	0.000	0.000
447	A	517	HOH	0	-0.041	-0.032	32.441	0.083	0.083	0.000	0.000	0.000	0.000
448	A	518	HOH	0	-0.027	-0.035	29.113	0.102	0.102	0.000	0.000	0.000	0.000
449	A	519	HOH	0	-0.023	-0.025	21.490	0.174	0.174	0.000	0.000	0.000	0.000
450	A	520	HOH	0	-0.002	-0.016	28.821	-0.178	-0.178	0.000	0.000	0.000	0.000
451	A	521	HOH	0	-0.031	-0.037	15.747	-0.345	-0.345	0.000	0.000	0.000	0.000
452	A	523	HOH	0	0.015	0.012	6.715	-1.826	-1.826	0.000	0.000	0.000	0.000

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