FMO DATABASE

FMODB ID: 3N14L

Calculation Name: 5S71-B-Xray194

Preferred Name:

Target Type:

Ligand Name: 5'-thiothymidine

ligand 3-letter code: WUV

PDB ID: 5S71

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-02

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	488
LigandResidueName	WUV
LigandFragmentNumber	349
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6106001.664811
FMO2-HF: Nuclear repulsion	5957707.365891
FMO2-HF: Total energy	-148294.29892
FMO2-MP2: Total energy	-148723.716954

3D Structure

Snapshot

Ligand structure

WUV

Ligand Interaction

Ligand binding energy (frag 1-144,146-348 : frag 349)

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.
-110.7637	-112.4152	89.4367	-35.5207	-52.2645	0.0556

Interactive mode: IFIE and PIEDA for fragment #349(B:402:WUV )

Summations of interaction energy for fragment #349(B:402:WUV )

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.
-123.396	-127.364	100.175	-40.084	-56.128	-0.041

Interaction energy analysis for fragmet #349(B:402:WUV )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.009

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].
1	B	-1	ALA	1	0.818	0.893	22.581	-0.750	-0.750	0.000	0.000	0.000	0.000
2	B	0	MET	0	0.105	0.084	16.988	-0.006	-0.006	0.000	0.000	0.000	0.000
3	B	1	SER	0	0.055	0.007	17.269	-0.032	-0.032	0.000	0.000	0.000	0.000
4	B	2	LEU	0	0.017	0.021	11.858	0.105	0.105	0.000	0.000	0.000	0.000
5	B	3	GLU	-1	-0.729	-0.838	13.136	1.218	1.218	0.000	0.000	0.000	0.000
6	B	4	ASN	0	-0.045	-0.025	14.738	0.038	0.038	0.000	0.000	0.000	0.000
7	B	5	VAL	0	-0.047	-0.020	10.047	-0.014	-0.014	0.000	0.000	0.000	0.000
8	B	6	ALA	0	0.030	0.010	9.771	0.074	0.074	0.000	0.000	0.000	0.000
9	B	7	PHE	0	0.019	0.026	10.737	-0.072	-0.072	0.000	0.000	0.000	0.000
10	B	8	ASN	0	-0.040	-0.022	12.657	-0.155	-0.155	0.000	0.000	0.000	0.000
11	B	9	VAL	0	-0.009	0.003	5.782	-0.072	-0.072	0.000	0.000	0.000	0.000
12	B	10	VAL	0	-0.002	-0.003	8.968	-0.227	-0.227	0.000	0.000	0.000	0.000
13	B	11	ASN	0	-0.059	-0.037	10.318	-0.260	-0.260	0.000	0.000	0.000	0.000
14	B	12	LYS	1	0.787	0.886	12.227	-0.635	-0.635	0.000	0.000	0.000	0.000
15	B	13	GLY	0	0.061	0.048	8.639	-0.086	-0.086	0.000	0.000	0.000	0.000
16	B	14	HIS	0	-0.015	0.012	7.152	0.218	0.218	0.000	0.000	0.000	0.000
17	B	15	PHE	0	-0.008	-0.014	8.828	-0.327	-0.327	0.000	0.000	0.000	0.000
18	B	16	ASP	-1	-0.800	-0.871	11.894	0.615	0.615	0.000	0.000	0.000	0.000
19	B	17	GLY	0	-0.017	-0.004	14.589	-0.122	-0.122	0.000	0.000	0.000	0.000
20	B	18	GLN	0	-0.061	-0.029	17.015	-0.129	-0.129	0.000	0.000	0.000	0.000
21	B	19	GLN	0	-0.014	-0.004	18.174	0.060	0.060	0.000	0.000	0.000	0.000
22	B	20	GLY	0	0.040	0.021	18.777	-0.038	-0.038	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.859	-0.892	16.909	0.792	0.792	0.000	0.000	0.000	0.000
24	B	22	VAL	0	0.016	0.020	12.356	-0.084	-0.084	0.000	0.000	0.000	0.000
25	B	23	PRO	0	-0.030	-0.003	15.371	0.072	0.072	0.000	0.000	0.000	0.000
26	B	24	VAL	0	0.005	-0.008	11.625	0.079	0.079	0.000	0.000	0.000	0.000
27	B	25	SER	0	-0.025	-0.020	12.831	-0.089	-0.089	0.000	0.000	0.000	0.000
28	B	26	ILE	0	0.008	0.002	11.135	0.238	0.238	0.000	0.000	0.000	0.000
29	B	27	ILE	0	-0.025	-0.016	11.191	-0.256	-0.256	0.000	0.000	0.000	0.000
30	B	28	ASN	0	0.059	0.047	10.750	0.185	0.185	0.000	0.000	0.000	0.000
31	B	29	ASN	0	0.078	0.037	7.574	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	30	THR	0	0.001	0.019	5.448	0.143	0.143	0.000	0.000	0.000	0.000
33	B	31	VAL	0	-0.028	-0.003	6.378	-0.766	-0.766	0.000	0.000	0.000	0.000
34	B	32	TYR	0	-0.007	-0.003	7.196	0.531	0.531	0.000	0.000	0.000	0.000
35	B	33	THR	0	0.001	-0.009	9.832	-0.230	-0.230	0.000	0.000	0.000	0.000
36	B	34	LYS	1	0.891	0.956	11.724	-0.783	-0.783	0.000	0.000	0.000	0.000
37	B	35	VAL	0	0.029	0.014	12.302	-0.026	-0.026	0.000	0.000	0.000	0.000
38	B	36	ASP	-1	-0.891	-0.939	15.332	0.264	0.264	0.000	0.000	0.000	0.000
39	B	37	GLY	0	-0.052	-0.026	18.698	-0.029	-0.029	0.000	0.000	0.000	0.000
40	B	38	VAL	0	-0.018	-0.015	15.472	0.015	0.015	0.000	0.000	0.000	0.000
41	B	39	ASP	-1	-0.823	-0.857	12.739	0.934	0.934	0.000	0.000	0.000	0.000
42	B	40	VAL	0	0.034	0.034	8.439	-0.047	-0.047	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.851	-0.940	4.483	4.522	4.667	-0.001	-0.007	-0.138	0.000
44	B	42	LEU	0	-0.051	-0.015	4.693	-0.375	-0.263	-0.001	-0.019	-0.092	0.000
45	B	43	PHE	0	0.003	-0.005	2.477	-8.971	-3.246	4.276	-3.220	-6.782	0.007
46	B	44	GLU	-1	-0.761	-0.850	1.765	-4.296	-11.825	16.897	-4.719	-4.649	0.036
47	B	45	ASN	0	-0.042	-0.009	1.867	-13.092	-13.871	7.779	-3.747	-3.253	-0.051
48	B	46	LYS	1	0.836	0.901	2.768	-3.510	-1.822	0.475	-0.592	-1.571	0.007
49	B	47	THR	0	0.000	0.006	5.296	-1.395	-1.277	-0.001	-0.003	-0.115	0.000
50	B	48	THR	0	0.024	0.016	7.446	-0.291	-0.291	0.000	0.000	0.000	0.000
51	B	49	LEU	0	0.026	0.030	9.583	-0.297	-0.297	0.000	0.000	0.000	0.000
52	B	50	PRO	0	0.052	0.028	10.518	0.139	0.139	0.000	0.000	0.000	0.000
53	B	51	VAL	0	0.044	0.019	7.394	0.272	0.272	0.000	0.000	0.000	0.000
54	B	52	ASN	0	0.008	0.000	8.740	0.380	0.380	0.000	0.000	0.000	0.000
55	B	53	VAL	0	-0.010	-0.007	11.224	0.085	0.085	0.000	0.000	0.000	0.000
56	B	54	ALA	0	-0.004	0.001	6.460	0.079	0.079	0.000	0.000	0.000	0.000
57	B	55	PHE	0	0.038	0.028	5.977	0.681	0.681	0.000	0.000	0.000	0.000
58	B	56	GLU	-1	-0.696	-0.803	7.919	1.665	1.665	0.000	0.000	0.000	0.000
59	B	57	LEU	0	-0.029	-0.021	9.006	-0.053	-0.053	0.000	0.000	0.000	0.000
60	B	58	TRP	0	0.074	0.026	1.966	-10.633	-10.231	13.086	-3.437	-10.050	0.005
61	B	59	ALA	0	0.006	0.014	6.379	0.226	0.226	0.000	0.000	0.000	0.000
62	B	60	LYS	1	0.753	0.855	8.528	-1.973	-1.973	0.000	0.000	0.000	0.000
63	B	61	ARG	1	0.864	0.933	2.986	-8.970	-8.283	2.175	-0.687	-2.176	-0.003
64	B	62	ASN	0	-0.009	0.002	8.321	-0.525	-0.525	0.000	0.000	0.000	0.000
65	B	63	ILE	0	0.046	0.052	7.284	0.169	0.169	0.000	0.000	0.000	0.000
66	B	64	LYS	1	0.887	0.959	9.624	-0.835	-0.835	0.000	0.000	0.000	0.000
67	B	65	PRO	0	0.019	0.011	11.713	0.092	0.092	0.000	0.000	0.000	0.000
68	B	66	VAL	0	-0.001	0.015	10.399	0.096	0.096	0.000	0.000	0.000	0.000
69	B	67	PRO	0	-0.009	0.003	13.091	-0.155	-0.155	0.000	0.000	0.000	0.000
70	B	68	GLU	-1	-0.683	-0.751	12.068	-0.863	-0.863	0.000	0.000	0.000	0.000
71	B	69	VAL	0	0.022	0.002	9.142	0.097	0.097	0.000	0.000	0.000	0.000
72	B	70	LYS	1	0.801	0.908	12.338	0.833	0.833	0.000	0.000	0.000	0.000
73	B	71	ILE	0	-0.025	-0.004	14.951	0.060	0.060	0.000	0.000	0.000	0.000
74	B	72	LEU	0	-0.020	-0.007	13.362	0.049	0.049	0.000	0.000	0.000	0.000
75	B	73	ASN	0	0.004	-0.004	13.425	0.157	0.157	0.000	0.000	0.000	0.000
76	B	74	ASN	0	-0.028	0.002	17.281	0.021	0.021	0.000	0.000	0.000	0.000
77	B	75	LEU	0	-0.020	0.002	20.029	0.010	0.010	0.000	0.000	0.000	0.000
78	B	76	GLY	0	0.015	0.021	20.831	0.024	0.024	0.000	0.000	0.000	0.000
79	B	77	VAL	0	-0.029	-0.017	17.247	0.036	0.036	0.000	0.000	0.000	0.000
80	B	78	ASP	-1	-0.769	-0.844	18.186	0.374	0.374	0.000	0.000	0.000	0.000
81	B	79	ILE	0	-0.029	-0.010	17.144	0.103	0.103	0.000	0.000	0.000	0.000
82	B	80	ALA	0	0.039	0.034	15.099	-0.105	-0.105	0.000	0.000	0.000	0.000
83	B	81	ALA	0	0.012	0.020	17.108	0.063	0.063	0.000	0.000	0.000	0.000
84	B	82	ASN	0	-0.057	-0.028	18.217	-0.061	-0.061	0.000	0.000	0.000	0.000
85	B	83	THR	0	0.002	0.005	13.312	0.032	0.032	0.000	0.000	0.000	0.000
86	B	84	VAL	0	0.051	0.042	9.017	-0.095	-0.095	0.000	0.000	0.000	0.000
87	B	85	ILE	0	-0.007	0.004	9.833	0.140	0.140	0.000	0.000	0.000	0.000
88	B	86	TRP	0	0.010	-0.006	1.924	-11.270	-9.611	8.403	-3.565	-6.498	0.037
89	B	87	ASP	-1	-0.760	-0.876	6.182	-1.222	-1.222	0.000	0.000	0.000	0.000
90	B	88	TYR	0	0.004	-0.031	2.252	-0.677	0.439	9.283	-2.913	-7.486	-0.001
91	B	89	LYS	1	0.864	0.965	3.207	-3.839	-3.371	0.026	0.135	-0.629	-0.002
92	B	90	ARG	1	0.809	0.880	5.511	-1.111	-1.111	0.000	0.000	0.000	0.000
93	B	91	ASP	-1	-0.839	-0.858	1.572	-45.712	-51.472	27.000	-13.239	-8.001	-0.090
94	B	92	ALA	0	0.038	0.008	3.094	5.817	5.888	0.038	0.509	-0.618	0.000
95	B	93	PRO	0	-0.004	0.015	5.992	-0.351	-0.351	0.000	0.000	0.000	0.000
96	B	94	ALA	0	0.007	0.021	8.524	-0.503	-0.503	0.000	0.000	0.000	0.000
97	B	95	HIS	0	-0.039	0.009	10.501	-0.134	-0.134	0.000	0.000	0.000	0.000
98	B	96	ILE	0	0.004	0.011	12.960	0.248	0.248	0.000	0.000	0.000	0.000
99	B	97	SER	0	0.036	0.032	14.995	0.104	0.104	0.000	0.000	0.000	0.000
100	B	98	THR	0	-0.008	-0.003	14.036	0.096	0.096	0.000	0.000	0.000	0.000
101	B	99	ILE	0	-0.013	-0.005	16.938	-0.117	-0.117	0.000	0.000	0.000	0.000
102	B	100	GLY	0	0.000	-0.007	18.988	0.021	0.021	0.000	0.000	0.000	0.000
103	B	101	VAL	0	-0.074	-0.027	13.637	0.008	0.008	0.000	0.000	0.000	0.000
104	B	102	CYS	0	-0.021	-0.011	14.017	0.018	0.018	0.000	0.000	0.000	0.000
105	B	103	SER	0	-0.057	-0.039	16.748	-0.108	-0.108	0.000	0.000	0.000	0.000
106	B	104	MET	0	-0.013	-0.007	16.122	-0.111	-0.111	0.000	0.000	0.000	0.000
107	B	105	THR	0	0.064	0.018	13.759	0.026	0.026	0.000	0.000	0.000	0.000
108	B	106	ASP	-1	-0.786	-0.834	17.058	0.969	0.969	0.000	0.000	0.000	0.000
109	B	107	ILE	0	0.036	0.025	19.628	-0.053	-0.053	0.000	0.000	0.000	0.000
110	B	108	ALA	0	-0.023	-0.006	22.187	-0.073	-0.073	0.000	0.000	0.000	0.000
111	B	109	LYS	1	0.828	0.904	21.851	-0.702	-0.702	0.000	0.000	0.000	0.000
112	B	110	LYS	1	0.958	0.962	23.338	-0.403	-0.403	0.000	0.000	0.000	0.000
113	B	111	PRO	0	0.066	0.028	23.212	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	112	THR	0	-0.015	-0.011	24.999	-0.022	-0.022	0.000	0.000	0.000	0.000
115	B	113	GLU	-1	-0.864	-0.913	26.979	0.495	0.495	0.000	0.000	0.000	0.000
116	B	114	THR	0	0.037	0.000	28.719	0.010	0.010	0.000	0.000	0.000	0.000
117	B	115	ILE	0	0.008	0.008	25.378	-0.018	-0.018	0.000	0.000	0.000	0.000
118	B	116	CYS	0	0.030	0.020	24.671	0.025	0.025	0.000	0.000	0.000	0.000
119	B	117	ALA	0	-0.004	0.025	26.270	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	118	PRO	0	-0.008	-0.015	28.176	-0.022	-0.022	0.000	0.000	0.000	0.000
121	B	119	LEU	0	-0.008	0.018	22.223	-0.013	-0.013	0.000	0.000	0.000	0.000
122	B	120	THR	0	-0.013	-0.007	22.195	-0.022	-0.022	0.000	0.000	0.000	0.000
123	B	121	VAL	0	-0.036	-0.015	20.977	0.042	0.042	0.000	0.000	0.000	0.000
124	B	122	PHE	0	0.023	0.004	15.929	-0.057	-0.057	0.000	0.000	0.000	0.000
125	B	123	PHE	0	0.001	-0.020	19.512	0.066	0.066	0.000	0.000	0.000	0.000
126	B	124	ASP	-1	-0.685	-0.838	17.416	0.323	0.323	0.000	0.000	0.000	0.000
127	B	125	GLY	0	-0.018	-0.028	20.172	0.011	0.011	0.000	0.000	0.000	0.000
128	B	126	ARG	1	0.709	0.817	15.461	-0.235	-0.235	0.000	0.000	0.000	0.000
129	B	127	VAL	0	-0.054	-0.011	18.823	0.015	0.015	0.000	0.000	0.000	0.000
130	B	128	ASP	-1	-0.851	-0.909	21.824	0.242	0.242	0.000	0.000	0.000	0.000
131	B	129	GLY	0	-0.005	-0.015	25.101	0.035	0.035	0.000	0.000	0.000	0.000
132	B	130	GLN	0	0.002	0.008	19.796	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	131	VAL	0	0.039	0.023	24.764	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	132	ASP	-1	-0.894	-0.944	27.082	0.176	0.176	0.000	0.000	0.000	0.000
135	B	133	LEU	0	0.004	-0.002	25.060	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	134	PHE	0	0.005	0.016	25.568	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	135	ARG	1	0.836	0.910	27.363	-0.156	-0.156	0.000	0.000	0.000	0.000
138	B	136	ASN	0	-0.053	-0.037	30.718	-0.015	-0.015	0.000	0.000	0.000	0.000
139	B	137	ALA	0	-0.008	0.029	27.567	0.001	0.001	0.000	0.000	0.000	0.000
140	B	138	ARG	1	0.829	0.910	29.541	-0.205	-0.205	0.000	0.000	0.000	0.000
141	B	139	ASN	0	-0.006	0.013	26.847	-0.052	-0.052	0.000	0.000	0.000	0.000
142	B	140	GLY	0	0.068	0.035	24.145	0.043	0.043	0.000	0.000	0.000	0.000
143	B	141	VAL	0	-0.002	0.007	20.988	-0.044	-0.044	0.000	0.000	0.000	0.000
144	B	142	LEU	0	-0.052	-0.015	21.973	0.047	0.047	0.000	0.000	0.000	0.000
145	B	143	ILE	0	0.021	0.024	17.518	-0.041	-0.041	0.000	0.000	0.000	0.000
146	B	144	THR	0	-0.022	-0.041	21.830	0.034	0.034	0.000	0.000	0.000	0.000
147	B	145	GLU	-1	-0.781	-0.884	20.737	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	146	GLY	0	0.037	0.013	24.347	-0.031	-0.031	0.000	0.000	0.000	0.000
149	B	147	SER	0	-0.016	0.005	28.143	0.013	0.013	0.000	0.000	0.000	0.000
150	B	148	VAL	0	0.019	0.024	28.409	0.016	0.016	0.000	0.000	0.000	0.000
151	B	149	LYS	1	0.948	0.950	31.398	-0.070	-0.070	0.000	0.000	0.000	0.000
152	B	150	GLY	0	0.013	0.003	35.022	0.011	0.011	0.000	0.000	0.000	0.000
153	B	151	LEU	0	-0.001	0.017	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	152	GLN	0	0.028	0.016	32.801	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	153	PRO	0	0.000	0.016	28.999	0.010	0.010	0.000	0.000	0.000	0.000
156	B	154	SER	0	0.028	0.043	26.893	-0.017	-0.017	0.000	0.000	0.000	0.000
157	B	155	VAL	0	0.005	0.005	26.255	0.013	0.013	0.000	0.000	0.000	0.000
158	B	156	GLY	0	0.063	0.045	22.488	-0.011	-0.011	0.000	0.000	0.000	0.000
159	B	157	PRO	0	0.021	0.035	19.052	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	158	LYS	1	1.004	0.998	21.024	0.380	0.380	0.000	0.000	0.000	0.000
161	B	159	GLN	0	-0.035	0.002	16.436	0.065	0.065	0.000	0.000	0.000	0.000
162	B	160	ALA	0	-0.002	0.005	14.620	0.088	0.088	0.000	0.000	0.000	0.000
163	B	161	SER	0	-0.013	-0.011	8.396	-0.415	-0.415	0.000	0.000	0.000	0.000
164	B	162	LEU	0	-0.005	-0.011	9.527	0.393	0.393	0.000	0.000	0.000	0.000
165	B	163	ASN	0	0.003	0.006	4.742	0.219	0.326	-0.001	-0.007	-0.100	0.000
166	B	164	GLY	0	0.044	0.019	4.995	-1.632	-1.514	-0.001	-0.012	-0.105	0.000
167	B	165	VAL	0	0.001	0.016	6.119	-0.628	-0.628	0.000	0.000	0.000	0.000
168	B	166	THR	0	-0.043	-0.019	8.861	0.446	0.446	0.000	0.000	0.000	0.000
169	B	167	LEU	0	0.012	0.008	11.986	-0.073	-0.073	0.000	0.000	0.000	0.000
170	B	168	ILE	0	-0.006	-0.012	14.944	0.124	0.124	0.000	0.000	0.000	0.000
171	B	169	GLY	0	-0.020	-0.022	17.446	-0.038	-0.038	0.000	0.000	0.000	0.000
172	B	170	GLU	-1	-0.930	-0.958	18.305	-0.507	-0.507	0.000	0.000	0.000	0.000
173	B	171	ALA	0	-0.002	-0.013	17.642	0.047	0.047	0.000	0.000	0.000	0.000
174	B	172	VAL	0	-0.028	-0.008	15.019	0.058	0.058	0.000	0.000	0.000	0.000
175	B	173	LYS	1	0.896	0.964	18.414	0.068	0.068	0.000	0.000	0.000	0.000
176	B	174	THR	0	0.021	0.004	16.144	0.035	0.035	0.000	0.000	0.000	0.000
177	B	175	GLN	0	-0.057	0.000	18.540	0.003	0.003	0.000	0.000	0.000	0.000
178	B	176	PHE	0	-0.057	-0.033	16.442	0.040	0.040	0.000	0.000	0.000	0.000
179	B	177	ASN	0	-0.055	-0.016	22.112	-0.044	-0.044	0.000	0.000	0.000	0.000
180	B	178	TYR	0	0.059	0.023	18.222	0.022	0.022	0.000	0.000	0.000	0.000
181	B	179	TYR	0	-0.018	-0.011	24.552	-0.025	-0.025	0.000	0.000	0.000	0.000
182	B	180	LYS	1	0.897	0.934	24.488	-0.106	-0.106	0.000	0.000	0.000	0.000
183	B	181	LYS	1	0.820	0.941	27.139	-0.201	-0.201	0.000	0.000	0.000	0.000
184	B	182	VAL	0	0.077	0.038	28.314	0.020	0.020	0.000	0.000	0.000	0.000
185	B	183	ASP	-1	-0.841	-0.919	30.567	0.154	0.154	0.000	0.000	0.000	0.000
186	B	184	GLY	0	-0.045	-0.028	32.236	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	185	VAL	0	-0.038	-0.013	33.719	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	186	VAL	0	-0.039	-0.018	31.318	0.005	0.005	0.000	0.000	0.000	0.000
189	B	187	GLN	0	-0.022	-0.019	29.842	-0.019	-0.019	0.000	0.000	0.000	0.000
190	B	188	GLN	0	0.006	0.013	31.883	0.004	0.004	0.000	0.000	0.000	0.000
191	B	189	LEU	0	-0.039	-0.023	26.061	0.000	0.000	0.000	0.000	0.000	0.000
192	B	190	PRO	0	-0.016	0.002	28.152	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	191	GLU	-1	-0.881	-0.913	29.388	-0.119	-0.119	0.000	0.000	0.000	0.000
194	B	192	THR	0	-0.049	-0.038	25.560	0.004	0.004	0.000	0.000	0.000	0.000
195	B	193	TYR	0	-0.010	-0.010	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	194	PHE	0	-0.008	-0.004	21.881	0.016	0.016	0.000	0.000	0.000	0.000
197	B	195	THR	0	-0.024	-0.018	18.992	-0.047	-0.047	0.000	0.000	0.000	0.000
198	B	196	GLN	0	-0.036	-0.015	20.221	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	197	SER	0	-0.050	-0.045	14.784	0.002	0.002	0.000	0.000	0.000	0.000
200	B	198	ARG	1	0.718	0.846	15.386	0.547	0.547	0.000	0.000	0.000	0.000
201	B	199	ASN	0	0.034	0.018	11.850	0.064	0.064	0.000	0.000	0.000	0.000
202	B	200	LEU	0	0.031	0.013	15.856	0.104	0.104	0.000	0.000	0.000	0.000
203	B	201	GLN	0	0.015	0.004	15.313	0.154	0.154	0.000	0.000	0.000	0.000
204	B	202	GLU	-1	-0.889	-0.933	14.056	-1.554	-1.554	0.000	0.000	0.000	0.000
205	B	203	PHE	0	0.014	0.020	18.420	0.040	0.040	0.000	0.000	0.000	0.000
206	B	204	LYS	1	0.833	0.901	17.883	1.161	1.161	0.000	0.000	0.000	0.000
207	B	205	PRO	0	0.000	0.012	22.822	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	206	ARG	1	0.833	0.881	18.447	0.728	0.728	0.000	0.000	0.000	0.000
209	B	207	SER	0	-0.028	-0.047	26.425	0.026	0.026	0.000	0.000	0.000	0.000
210	B	208	GLN	0	0.005	-0.008	30.221	-0.018	-0.018	0.000	0.000	0.000	0.000
211	B	209	MET	0	0.015	0.034	32.568	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	210	GLU	-1	-0.714	-0.837	26.317	-0.558	-0.558	0.000	0.000	0.000	0.000
213	B	211	ILE	0	-0.010	-0.005	29.802	-0.027	-0.027	0.000	0.000	0.000	0.000
214	B	212	ASP	-1	-0.762	-0.852	31.198	-0.316	-0.316	0.000	0.000	0.000	0.000
215	B	213	PHE	0	-0.008	0.012	28.688	0.001	0.001	0.000	0.000	0.000	0.000
216	B	214	LEU	0	0.013	0.006	26.209	-0.006	-0.006	0.000	0.000	0.000	0.000
217	B	215	GLU	-1	-0.964	-0.976	30.553	-0.430	-0.430	0.000	0.000	0.000	0.000
218	B	216	LEU	0	-0.037	0.000	33.652	0.013	0.013	0.000	0.000	0.000	0.000
219	B	217	ALA	0	-0.018	-0.006	35.264	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	218	MET	0	0.022	-0.003	36.271	0.002	0.002	0.000	0.000	0.000	0.000
221	B	219	ASP	-1	-0.912	-0.963	37.330	-0.262	-0.262	0.000	0.000	0.000	0.000
222	B	220	GLU	-1	-0.818	-0.903	39.614	-0.279	-0.279	0.000	0.000	0.000	0.000
223	B	221	PHE	0	-0.029	-0.011	34.152	0.005	0.005	0.000	0.000	0.000	0.000
224	B	222	ILE	0	0.002	-0.010	37.111	0.008	0.008	0.000	0.000	0.000	0.000
225	B	223	GLU	-1	-0.946	-0.945	39.515	-0.199	-0.199	0.000	0.000	0.000	0.000
226	B	224	ARG	1	0.861	0.927	38.687	0.289	0.289	0.000	0.000	0.000	0.000
227	B	225	TYR	0	-0.071	-0.067	36.974	0.008	0.008	0.000	0.000	0.000	0.000
228	B	226	LYS	1	0.761	0.867	40.078	0.206	0.206	0.000	0.000	0.000	0.000
229	B	227	LEU	0	-0.016	-0.004	36.063	0.006	0.006	0.000	0.000	0.000	0.000
230	B	228	GLU	-1	-0.753	-0.872	40.008	-0.212	-0.212	0.000	0.000	0.000	0.000
231	B	229	GLY	0	0.002	0.006	42.228	0.009	0.009	0.000	0.000	0.000	0.000
232	B	230	TYR	0	0.005	-0.013	37.323	0.006	0.006	0.000	0.000	0.000	0.000
233	B	231	ALA	0	0.046	0.033	36.704	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	232	PHE	0	0.051	0.004	33.103	-0.021	-0.021	0.000	0.000	0.000	0.000
235	B	233	GLU	-1	-0.787	-0.882	33.751	-0.293	-0.293	0.000	0.000	0.000	0.000
236	B	234	HIS	0	0.017	0.012	34.354	-0.029	-0.029	0.000	0.000	0.000	0.000
237	B	235	ILE	0	-0.046	-0.028	30.483	-0.028	-0.028	0.000	0.000	0.000	0.000
238	B	236	VAL	0	-0.050	-0.012	28.951	-0.031	-0.031	0.000	0.000	0.000	0.000
239	B	237	TYR	0	0.035	-0.002	29.220	-0.036	-0.036	0.000	0.000	0.000	0.000
240	B	238	GLY	0	0.037	0.044	30.420	-0.033	-0.033	0.000	0.000	0.000	0.000
241	B	239	ASP	-1	-0.764	-0.821	31.282	-0.288	-0.288	0.000	0.000	0.000	0.000
242	B	240	PHE	0	0.017	0.012	28.187	-0.009	-0.009	0.000	0.000	0.000	0.000
243	B	241	SER	0	-0.029	-0.024	33.500	0.008	0.008	0.000	0.000	0.000	0.000
244	B	242	HIS	0	-0.005	0.008	35.919	0.023	0.023	0.000	0.000	0.000	0.000
245	B	243	SER	0	0.006	0.009	34.530	-0.020	-0.020	0.000	0.000	0.000	0.000
246	B	244	GLN	0	0.082	0.065	31.130	-0.029	-0.029	0.000	0.000	0.000	0.000
247	B	245	LEU	0	0.010	0.026	27.084	0.013	0.013	0.000	0.000	0.000	0.000
248	B	246	GLY	0	-0.011	-0.003	30.745	0.005	0.005	0.000	0.000	0.000	0.000
249	B	247	GLY	0	-0.040	-0.031	30.533	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	248	LEU	0	0.006	0.011	25.791	-0.023	-0.023	0.000	0.000	0.000	0.000
251	B	249	HIS	1	0.864	0.916	25.174	0.393	0.393	0.000	0.000	0.000	0.000
252	B	250	LEU	0	0.035	0.027	24.604	-0.011	-0.011	0.000	0.000	0.000	0.000
253	B	251	LEU	0	0.000	-0.001	18.487	0.001	0.001	0.000	0.000	0.000	0.000
254	B	252	ILE	0	0.023	0.013	22.431	-0.027	-0.027	0.000	0.000	0.000	0.000
255	B	253	GLY	0	0.019	0.015	25.103	0.003	0.003	0.000	0.000	0.000	0.000
256	B	254	LEU	0	-0.016	0.000	21.086	0.002	0.002	0.000	0.000	0.000	0.000
257	B	255	ALA	0	0.025	-0.004	22.350	-0.029	-0.029	0.000	0.000	0.000	0.000
258	B	256	LYS	1	0.799	0.902	23.696	0.439	0.439	0.000	0.000	0.000	0.000
259	B	257	ARG	1	0.880	0.934	26.556	0.510	0.510	0.000	0.000	0.000	0.000
260	B	258	PHE	0	-0.020	-0.021	20.155	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	259	LYS	1	0.864	0.962	24.733	0.514	0.514	0.000	0.000	0.000	0.000
262	B	260	GLU	-1	-0.944	-0.966	26.738	-0.489	-0.489	0.000	0.000	0.000	0.000
263	B	261	SER	0	-0.057	-0.050	28.148	0.022	0.022	0.000	0.000	0.000	0.000
264	B	262	PRO	0	0.012	0.018	23.731	-0.027	-0.027	0.000	0.000	0.000	0.000
265	B	263	PHE	0	-0.029	-0.025	21.304	0.067	0.067	0.000	0.000	0.000	0.000
266	B	264	GLU	-1	-0.907	-0.938	19.308	-1.137	-1.137	0.000	0.000	0.000	0.000
267	B	265	LEU	0	-0.027	-0.017	17.722	0.090	0.090	0.000	0.000	0.000	0.000
268	B	266	GLU	-1	-0.888	-0.947	16.977	-0.835	-0.835	0.000	0.000	0.000	0.000
269	B	267	ASP	-1	-0.754	-0.838	12.511	-1.402	-1.402	0.000	0.000	0.000	0.000
270	B	268	PHE	0	0.016	0.000	14.120	-0.079	-0.079	0.000	0.000	0.000	0.000
271	B	269	ILE	0	-0.056	-0.020	14.666	0.114	0.114	0.000	0.000	0.000	0.000
272	B	270	PRO	0	-0.010	0.009	9.547	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	271	MET	0	0.018	0.003	9.773	0.017	0.017	0.000	0.000	0.000	0.000
274	B	272	ASP	-1	-0.672	-0.786	10.071	-0.953	-0.953	0.000	0.000	0.000	0.000
275	B	273	SER	0	-0.027	-0.017	11.722	0.206	0.206	0.000	0.000	0.000	0.000
276	B	274	THR	0	0.008	0.005	15.527	-0.082	-0.082	0.000	0.000	0.000	0.000
277	B	275	VAL	0	0.015	0.018	18.646	-0.045	-0.045	0.000	0.000	0.000	0.000
278	B	276	LYS	1	0.776	0.919	12.760	1.200	1.200	0.000	0.000	0.000	0.000
279	B	277	ASN	0	0.012	0.000	17.884	0.058	0.058	0.000	0.000	0.000	0.000
280	B	278	TYR	0	0.021	0.023	15.025	-0.128	-0.128	0.000	0.000	0.000	0.000
281	B	279	PHE	0	0.088	0.062	19.761	0.092	0.092	0.000	0.000	0.000	0.000
282	B	280	ILE	0	-0.057	-0.011	21.354	-0.067	-0.067	0.000	0.000	0.000	0.000
283	B	281	THR	0	0.029	-0.008	23.362	0.094	0.094	0.000	0.000	0.000	0.000
284	B	282	ASP	-1	-0.780	-0.830	25.164	-0.568	-0.568	0.000	0.000	0.000	0.000
285	B	283	ALA	0	-0.012	-0.010	26.360	0.034	0.034	0.000	0.000	0.000	0.000
286	B	284	GLN	0	-0.070	-0.027	28.259	0.025	0.025	0.000	0.000	0.000	0.000
287	B	285	THR	0	-0.032	-0.055	31.437	0.031	0.031	0.000	0.000	0.000	0.000
288	B	286	GLY	0	0.015	0.026	30.787	0.027	0.027	0.000	0.000	0.000	0.000
289	B	287	SER	0	-0.030	-0.006	31.060	0.010	0.010	0.000	0.000	0.000	0.000
290	B	288	SER	0	-0.024	-0.030	27.431	-0.038	-0.038	0.000	0.000	0.000	0.000
291	B	289	LYS	1	0.813	0.897	26.681	0.464	0.464	0.000	0.000	0.000	0.000
292	B	290	CYS	0	-0.038	-0.003	25.120	-0.031	-0.031	0.000	0.000	0.000	0.000
293	B	291	VAL	0	0.031	0.014	23.082	-0.038	-0.038	0.000	0.000	0.000	0.000
294	B	292	CYS	0	-0.017	0.008	23.246	0.064	0.064	0.000	0.000	0.000	0.000
295	B	293	SER	0	-0.022	-0.002	22.186	-0.062	-0.062	0.000	0.000	0.000	0.000
296	B	294	VAL	0	-0.011	0.000	20.103	0.021	0.021	0.000	0.000	0.000	0.000
297	B	295	ILE	0	-0.016	0.013	20.391	-0.028	-0.028	0.000	0.000	0.000	0.000
298	B	296	ASP	-1	-0.747	-0.850	19.430	-0.770	-0.770	0.000	0.000	0.000	0.000
299	B	297	LEU	0	0.000	0.005	21.339	0.009	0.009	0.000	0.000	0.000	0.000
300	B	298	LEU	0	-0.017	-0.005	24.360	-0.030	-0.030	0.000	0.000	0.000	0.000
301	B	299	LEU	0	-0.016	-0.013	26.453	0.029	0.029	0.000	0.000	0.000	0.000
302	B	300	ASP	-1	-0.758	-0.873	29.263	-0.328	-0.328	0.000	0.000	0.000	0.000
303	B	301	ASP	-1	-0.734	-0.817	27.525	-0.311	-0.311	0.000	0.000	0.000	0.000
304	B	302	PHE	0	-0.039	-0.018	28.444	0.019	0.019	0.000	0.000	0.000	0.000
305	B	303	VAL	0	-0.002	-0.004	30.297	0.020	0.020	0.000	0.000	0.000	0.000
306	B	304	GLU	-1	-0.849	-0.893	33.366	-0.194	-0.194	0.000	0.000	0.000	0.000
307	B	305	ILE	0	-0.011	0.013	29.210	0.018	0.018	0.000	0.000	0.000	0.000
308	B	306	ILE	0	-0.022	0.000	33.505	0.019	0.019	0.000	0.000	0.000	0.000
309	B	307	LYS	1	0.870	0.928	35.290	0.235	0.235	0.000	0.000	0.000	0.000
310	B	308	SER	0	-0.013	0.014	36.828	0.017	0.017	0.000	0.000	0.000	0.000
311	B	309	GLN	0	-0.067	-0.013	35.444	0.022	0.022	0.000	0.000	0.000	0.000
312	B	310	ASP	-1	-0.792	-0.861	39.201	-0.126	-0.126	0.000	0.000	0.000	0.000
313	B	311	LEU	0	0.023	-0.004	39.776	-0.004	-0.004	0.000	0.000	0.000	0.000
314	B	312	SER	0	-0.055	-0.053	42.889	0.001	0.001	0.000	0.000	0.000	0.000
315	B	313	VAL	0	-0.034	-0.017	42.601	0.007	0.007	0.000	0.000	0.000	0.000
316	B	314	VAL	0	0.023	0.019	42.273	-0.007	-0.007	0.000	0.000	0.000	0.000
317	B	315	SER	0	-0.006	-0.007	38.411	-0.010	-0.010	0.000	0.000	0.000	0.000
318	B	316	LYS	1	0.828	0.918	38.020	0.153	0.153	0.000	0.000	0.000	0.000
319	B	317	VAL	0	0.008	-0.001	32.507	-0.013	-0.013	0.000	0.000	0.000	0.000
320	B	318	VAL	0	-0.020	0.005	32.939	0.011	0.011	0.000	0.000	0.000	0.000
321	B	319	LYS	1	0.848	0.906	31.072	0.088	0.088	0.000	0.000	0.000	0.000
322	B	320	VAL	0	0.032	0.018	28.786	0.008	0.008	0.000	0.000	0.000	0.000
323	B	321	THR	0	0.008	0.014	27.049	-0.008	-0.008	0.000	0.000	0.000	0.000
324	B	322	ILE	0	0.011	0.009	22.755	-0.019	-0.019	0.000	0.000	0.000	0.000
325	B	323	ASP	-1	-0.740	-0.816	19.774	-0.418	-0.418	0.000	0.000	0.000	0.000
326	B	324	TYR	0	0.020	-0.020	21.751	0.031	0.031	0.000	0.000	0.000	0.000
327	B	325	THR	0	0.045	0.042	21.849	0.052	0.052	0.000	0.000	0.000	0.000
328	B	326	GLU	-1	-0.728	-0.819	24.485	-0.129	-0.129	0.000	0.000	0.000	0.000
329	B	327	ILE	0	-0.014	0.009	22.397	-0.005	-0.005	0.000	0.000	0.000	0.000
330	B	328	SER	0	-0.008	-0.016	26.473	0.015	0.015	0.000	0.000	0.000	0.000
331	B	329	PHE	0	-0.001	-0.002	26.732	-0.032	-0.032	0.000	0.000	0.000	0.000
332	B	330	MET	0	-0.048	-0.011	30.316	0.030	0.030	0.000	0.000	0.000	0.000
333	B	331	LEU	0	-0.022	-0.012	33.042	-0.019	-0.019	0.000	0.000	0.000	0.000
334	B	332	TRP	0	0.019	-0.006	34.845	0.020	0.020	0.000	0.000	0.000	0.000
335	B	333	CYS	0	-0.010	0.011	38.353	-0.013	-0.013	0.000	0.000	0.000	0.000
336	B	334	LYS	1	0.911	0.940	41.536	0.159	0.159	0.000	0.000	0.000	0.000
337	B	335	ASP	-1	-0.882	-0.929	44.900	-0.141	-0.141	0.000	0.000	0.000	0.000
338	B	336	GLY	0	-0.013	-0.001	46.011	0.000	0.000	0.000	0.000	0.000	0.000
339	B	337	HIS	0	-0.068	-0.016	42.764	-0.007	-0.007	0.000	0.000	0.000	0.000
340	B	338	VAL	0	0.023	0.003	36.518	0.003	0.003	0.000	0.000	0.000	0.000
341	B	339	GLU	-1	-0.939	-0.962	39.140	-0.187	-0.187	0.000	0.000	0.000	0.000
342	B	340	THR	0	-0.048	-0.059	33.524	-0.024	-0.024	0.000	0.000	0.000	0.000
343	B	341	PHE	0	0.055	0.014	31.567	0.018	0.018	0.000	0.000	0.000	0.000
344	B	342	TYR	0	-0.010	-0.003	28.404	-0.021	-0.021	0.000	0.000	0.000	0.000
345	B	343	PRO	0	0.024	0.022	24.562	0.031	0.031	0.000	0.000	0.000	0.000
346	B	344	LYS	1	0.897	0.937	26.404	0.140	0.140	0.000	0.000	0.000	0.000
347	B	345	LEU	0	-0.036	-0.009	25.412	-0.012	-0.012	0.000	0.000	0.000	0.000
348	B	346	GLN	-1	-0.892	-0.928	26.046	-0.159	-0.159	0.000	0.000	0.000	0.000
350	B	501	HOH	0	-0.019	-0.026	12.874	0.096	0.096	0.000	0.000	0.000	0.000
351	B	503	HOH	0	-0.030	-0.029	26.577	-0.010	-0.010	0.000	0.000	0.000	0.000
352	B	505	HOH	0	-0.028	-0.024	15.880	-0.010	-0.010	0.000	0.000	0.000	0.000
353	B	507	HOH	0	-0.005	-0.028	12.760	-0.049	-0.049	0.000	0.000	0.000	0.000
354	B	508	HOH	0	-0.022	-0.023	26.257	-0.013	-0.013	0.000	0.000	0.000	0.000
355	B	509	HOH	0	-0.056	-0.046	2.502	-1.498	-0.456	0.536	-0.762	-0.816	-0.006
356	B	510	HOH	0	-0.043	-0.038	9.416	-0.218	-0.218	0.000	0.000	0.000	0.000
357	B	512	HOH	0	-0.042	-0.040	13.541	-0.031	-0.031	0.000	0.000	0.000	0.000
358	B	513	HOH	0	-0.046	-0.044	26.288	0.007	0.007	0.000	0.000	0.000	0.000
359	B	515	HOH	0	-0.020	-0.038	17.501	-0.009	-0.009	0.000	0.000	0.000	0.000
360	B	517	HOH	0	0.021	-0.009	19.211	0.026	0.026	0.000	0.000	0.000	0.000
361	B	519	HOH	0	0.004	-0.009	17.648	0.035	0.035	0.000	0.000	0.000	0.000
362	B	521	HOH	0	-0.001	-0.006	7.331	0.011	0.011	0.000	0.000	0.000	0.000
363	B	523	HOH	0	-0.012	-0.031	27.577	0.016	0.016	0.000	0.000	0.000	0.000
364	B	526	HOH	0	-0.017	-0.012	31.165	0.002	0.002	0.000	0.000	0.000	0.000
365	B	528	HOH	0	0.007	-0.017	18.440	-0.007	-0.007	0.000	0.000	0.000	0.000
366	B	529	HOH	0	-0.052	-0.043	7.270	0.037	0.037	0.000	0.000	0.000	0.000
367	B	530	HOH	0	-0.034	-0.036	38.972	0.000	0.000	0.000	0.000	0.000	0.000
368	B	532	HOH	0	-0.032	-0.028	11.088	-0.075	-0.075	0.000	0.000	0.000	0.000
369	B	534	HOH	0	0.008	-0.019	15.471	0.013	0.013	0.000	0.000	0.000	0.000
370	B	535	HOH	0	-0.032	-0.040	10.745	-0.075	-0.075	0.000	0.000	0.000	0.000
371	B	536	HOH	0	-0.049	-0.034	41.450	0.004	0.004	0.000	0.000	0.000	0.000
372	B	537	HOH	0	-0.051	-0.047	12.616	-0.061	-0.061	0.000	0.000	0.000	0.000
373	B	538	HOH	0	-0.002	-0.028	26.600	-0.005	-0.005	0.000	0.000	0.000	0.000
374	B	539	HOH	0	-0.046	-0.042	18.236	0.024	0.024	0.000	0.000	0.000	0.000
375	B	540	HOH	0	0.001	-0.014	15.306	0.050	0.050	0.000	0.000	0.000	0.000
376	B	543	HOH	0	-0.042	-0.052	33.911	0.008	0.008	0.000	0.000	0.000	0.000
377	B	545	HOH	0	-0.045	-0.024	31.767	0.001	0.001	0.000	0.000	0.000	0.000
378	B	546	HOH	0	-0.035	-0.038	12.544	-0.097	-0.097	0.000	0.000	0.000	0.000
379	B	547	HOH	0	-0.018	-0.022	33.668	0.003	0.003	0.000	0.000	0.000	0.000
380	B	548	HOH	0	0.012	-0.014	14.655	0.038	0.038	0.000	0.000	0.000	0.000
381	B	550	HOH	0	-0.054	-0.041	34.873	0.000	0.000	0.000	0.000	0.000	0.000
382	B	552	HOH	0	-0.030	-0.020	38.129	0.004	0.004	0.000	0.000	0.000	0.000
383	B	553	HOH	0	-0.022	-0.041	24.613	-0.019	-0.019	0.000	0.000	0.000	0.000
384	B	555	HOH	0	-0.015	-0.018	28.268	0.010	0.010	0.000	0.000	0.000	0.000
385	B	556	HOH	0	-0.056	-0.041	28.842	0.008	0.008	0.000	0.000	0.000	0.000
386	B	557	HOH	0	-0.014	-0.014	28.588	0.000	0.000	0.000	0.000	0.000	0.000
387	B	558	HOH	0	-0.051	-0.038	23.591	0.007	0.007	0.000	0.000	0.000	0.000
388	B	561	HOH	0	-0.052	-0.048	14.045	-0.006	-0.006	0.000	0.000	0.000	0.000
389	B	563	HOH	0	0.004	-0.007	29.136	0.005	0.005	0.000	0.000	0.000	0.000
390	B	564	HOH	0	0.020	-0.003	30.608	-0.002	-0.002	0.000	0.000	0.000	0.000
391	B	566	HOH	0	-0.021	-0.031	23.134	-0.002	-0.002	0.000	0.000	0.000	0.000
392	B	568	HOH	0	-0.003	-0.010	15.569	0.031	0.031	0.000	0.000	0.000	0.000
393	B	572	HOH	0	-0.004	-0.027	6.326	0.531	0.531	0.000	0.000	0.000	0.000
394	B	577	HOH	0	-0.009	-0.012	16.176	0.019	0.019	0.000	0.000	0.000	0.000
395	B	578	HOH	0	-0.001	-0.001	22.211	0.020	0.020	0.000	0.000	0.000	0.000
396	B	583	HOH	0	-0.054	-0.044	15.670	-0.068	-0.068	0.000	0.000	0.000	0.000
397	B	584	HOH	0	-0.053	-0.047	17.520	0.003	0.003	0.000	0.000	0.000	0.000
398	B	585	HOH	0	-0.028	-0.015	15.715	-0.041	-0.041	0.000	0.000	0.000	0.000
399	B	586	HOH	0	0.010	-0.001	10.264	-0.045	-0.045	0.000	0.000	0.000	0.000
400	B	587	HOH	0	-0.013	-0.024	20.163	-0.019	-0.019	0.000	0.000	0.000	0.000
401	B	590	HOH	0	-0.008	-0.005	7.620	-0.253	-0.253	0.000	0.000	0.000	0.000
402	B	591	HOH	0	0.000	0.008	25.503	-0.009	-0.009	0.000	0.000	0.000	0.000
403	B	592	HOH	0	-0.021	-0.016	34.321	0.005	0.005	0.000	0.000	0.000	0.000
404	B	596	HOH	0	-0.042	-0.044	17.286	-0.066	-0.066	0.000	0.000	0.000	0.000
405	B	598	HOH	0	-0.003	-0.011	8.785	-0.113	-0.113	0.000	0.000	0.000	0.000
406	B	599	HOH	0	-0.049	-0.042	26.988	0.010	0.010	0.000	0.000	0.000	0.000
407	B	600	HOH	0	-0.029	-0.034	27.156	-0.010	-0.010	0.000	0.000	0.000	0.000
408	B	603	HOH	0	-0.038	-0.029	20.329	0.031	0.031	0.000	0.000	0.000	0.000
409	B	613	HOH	0	-0.055	-0.045	17.870	0.010	0.010	0.000	0.000	0.000	0.000
410	B	615	HOH	0	-0.042	-0.034	27.635	-0.004	-0.004	0.000	0.000	0.000	0.000
411	B	618	HOH	0	-0.016	-0.016	5.476	0.702	0.702	0.000	0.000	0.000	0.000
412	B	619	HOH	0	-0.010	-0.020	1.775	-7.877	-12.572	9.561	-2.892	-1.974	0.028
413	B	621	HOH	0	-0.025	-0.036	26.768	-0.002	-0.002	0.000	0.000	0.000	0.000
414	B	624	HOH	0	-0.016	-0.012	15.631	0.029	0.029	0.000	0.000	0.000	0.000
415	B	626	HOH	0	-0.021	-0.034	9.875	0.141	0.141	0.000	0.000	0.000	0.000
416	B	628	HOH	0	0.017	0.013	22.708	0.013	0.013	0.000	0.000	0.000	0.000
417	B	629	HOH	0	0.008	0.000	20.522	0.025	0.025	0.000	0.000	0.000	0.000
418	B	630	HOH	0	-0.035	-0.030	12.583	-0.038	-0.038	0.000	0.000	0.000	0.000
419	B	634	HOH	0	-0.020	-0.025	9.027	-0.101	-0.101	0.000	0.000	0.000	0.000
420	B	635	HOH	0	-0.041	-0.040	12.763	-0.069	-0.069	0.000	0.000	0.000	0.000
421	B	636	HOH	0	-0.022	-0.030	16.346	0.037	0.037	0.000	0.000	0.000	0.000
422	B	637	HOH	0	-0.010	-0.017	17.092	-0.033	-0.033	0.000	0.000	0.000	0.000
423	B	638	HOH	0	-0.048	-0.040	18.600	0.007	0.007	0.000	0.000	0.000	0.000
424	B	639	HOH	0	-0.026	-0.034	39.433	0.000	0.000	0.000	0.000	0.000	0.000
425	B	640	HOH	0	0.022	0.011	29.516	-0.011	-0.011	0.000	0.000	0.000	0.000
426	B	642	HOH	0	-0.021	-0.014	15.407	-0.009	-0.009	0.000	0.000	0.000	0.000
427	B	645	HOH	0	-0.008	-0.008	9.948	0.150	0.150	0.000	0.000	0.000	0.000
428	B	649	HOH	0	-0.013	-0.015	25.888	-0.009	-0.009	0.000	0.000	0.000	0.000
429	B	652	HOH	0	-0.003	-0.019	13.135	0.111	0.111	0.000	0.000	0.000	0.000
430	B	653	HOH	0	-0.011	-0.030	17.044	0.017	0.017	0.000	0.000	0.000	0.000
431	B	659	HOH	0	-0.030	-0.026	2.765	-2.926	-2.059	0.598	-0.697	-0.769	-0.007
432	B	661	HOH	0	-0.020	-0.018	7.712	0.253	0.253	0.000	0.000	0.000	0.000
433	B	666	HOH	0	0.009	0.001	19.000	-0.027	-0.027	0.000	0.000	0.000	0.000
434	B	667	HOH	0	-0.052	-0.046	19.854	-0.042	-0.042	0.000	0.000	0.000	0.000
435	B	668	HOH	0	-0.031	-0.032	29.612	0.009	0.009	0.000	0.000	0.000	0.000
436	B	671	HOH	0	-0.007	-0.017	36.174	-0.005	-0.005	0.000	0.000	0.000	0.000
437	B	673	HOH	0	-0.022	-0.028	16.918	-0.030	-0.030	0.000	0.000	0.000	0.000
438	B	674	HOH	0	0.024	0.013	25.388	0.006	0.006	0.000	0.000	0.000	0.000
439	B	676	HOH	0	0.008	-0.003	9.136	-0.018	-0.018	0.000	0.000	0.000	0.000
440	B	677	HOH	0	-0.037	-0.038	38.150	0.005	0.005	0.000	0.000	0.000	0.000
441	B	680	HOH	0	-0.025	-0.026	18.882	-0.007	-0.007	0.000	0.000	0.000	0.000
442	B	682	HOH	0	-0.036	-0.027	14.433	-0.045	-0.045	0.000	0.000	0.000	0.000
443	B	685	HOH	0	-0.005	-0.018	16.237	-0.014	-0.014	0.000	0.000	0.000	0.000
444	B	687	HOH	0	0.009	0.005	27.206	0.000	0.000	0.000	0.000	0.000	0.000
445	B	689	HOH	0	-0.037	-0.033	12.229	0.063	0.063	0.000	0.000	0.000	0.000
446	B	690	HOH	0	-0.010	-0.004	11.667	-0.097	-0.097	0.000	0.000	0.000	0.000
447	B	693	HOH	0	-0.018	-0.015	11.556	0.030	0.030	0.000	0.000	0.000	0.000
448	B	694	HOH	0	-0.016	-0.017	16.339	0.039	0.039	0.000	0.000	0.000	0.000
449	B	698	HOH	0	0.034	0.018	28.552	-0.006	-0.006	0.000	0.000	0.000	0.000
450	B	700	HOH	0	-0.005	-0.014	15.334	0.066	0.066	0.000	0.000	0.000	0.000
451	B	701	HOH	0	-0.039	-0.038	10.031	-0.130	-0.130	0.000	0.000	0.000	0.000
452	B	702	HOH	0	-0.023	-0.027	35.874	0.000	0.000	0.000	0.000	0.000	0.000
453	B	703	HOH	0	-0.004	0.001	10.172	0.143	0.143	0.000	0.000	0.000	0.000
454	B	707	HOH	0	0.023	0.015	12.073	-0.091	-0.091	0.000	0.000	0.000	0.000
455	B	719	HOH	0	0.012	0.000	14.350	0.011	0.011	0.000	0.000	0.000	0.000
456	B	725	HOH	0	-0.019	-0.010	13.475	0.025	0.025	0.000	0.000	0.000	0.000
457	B	726	HOH	0	-0.034	-0.036	11.561	0.092	0.092	0.000	0.000	0.000	0.000
458	B	727	HOH	0	-0.020	-0.028	16.371	-0.020	-0.020	0.000	0.000	0.000	0.000
459	B	735	HOH	0	-0.022	-0.018	28.882	0.008	0.008	0.000	0.000	0.000	0.000
460	B	738	HOH	0	-0.013	-0.018	7.600	0.225	0.225	0.000	0.000	0.000	0.000
461	B	741	HOH	0	-0.003	0.001	7.433	0.331	0.331	0.000	0.000	0.000	0.000
462	B	744	HOH	0	0.003	-0.007	30.469	0.000	0.000	0.000	0.000	0.000	0.000
463	B	747	HOH	0	-0.005	-0.013	9.200	0.198	0.198	0.000	0.000	0.000	0.000
464	B	749	HOH	0	-0.014	-0.015	3.254	-1.721	-1.251	0.047	-0.210	-0.306	-0.001
465	B	756	HOH	0	-0.029	-0.037	23.192	-0.015	-0.015	0.000	0.000	0.000	0.000
466	B	761	HOH	0	-0.011	-0.027	22.710	0.022	0.022	0.000	0.000	0.000	0.000
467	B	769	HOH	0	0.003	-0.006	10.512	-0.061	-0.061	0.000	0.000	0.000	0.000
468	B	773	HOH	0	-0.005	-0.011	28.085	-0.012	-0.012	0.000	0.000	0.000	0.000
469	B	779	HOH	0	-0.023	-0.021	15.016	-0.010	-0.010	0.000	0.000	0.000	0.000
470	B	800	HOH	0	-0.008	-0.010	29.213	0.006	0.006	0.000	0.000	0.000	0.000
471	B	817	HOH	0	-0.020	-0.012	16.315	0.028	0.028	0.000	0.000	0.000	0.000
472	B	818	HOH	0	-0.010	-0.017	36.487	-0.006	-0.006	0.000	0.000	0.000	0.000
473	B	828	HOH	0	-0.014	-0.022	35.922	-0.002	-0.002	0.000	0.000	0.000	0.000
474	B	829	HOH	0	0.007	0.001	11.898	-0.066	-0.066	0.000	0.000	0.000	0.000
475	B	832	HOH	0	0.005	-0.008	19.269	-0.012	-0.012	0.000	0.000	0.000	0.000
476	B	852	HOH	0	-0.023	-0.018	32.294	-0.004	-0.004	0.000	0.000	0.000	0.000
477	B	861	HOH	0	0.011	0.003	18.211	0.000	0.000	0.000	0.000	0.000	0.000
478	B	862	HOH	0	0.001	-0.006	16.143	-0.045	-0.045	0.000	0.000	0.000	0.000
479	B	867	HOH	0	0.011	0.008	17.420	0.034	0.034	0.000	0.000	0.000	0.000
480	B	872	HOH	0	-0.031	-0.018	25.982	0.010	0.010	0.000	0.000	0.000	0.000
481	B	891	HOH	0	-0.017	-0.020	34.936	0.006	0.006	0.000	0.000	0.000	0.000
482	B	919	HOH	0	-0.015	-0.008	43.648	0.004	0.004	0.000	0.000	0.000	0.000
483	B	920	HOH	0	-0.019	-0.020	11.981	-0.041	-0.041	0.000	0.000	0.000	0.000
484	B	924	HOH	0	0.003	-0.004	12.002	0.002	0.002	0.000	0.000	0.000	0.000
485	B	939	HOH	0	-0.032	-0.026	11.153	-0.102	-0.102	0.000	0.000	0.000	0.000
486	B	941	HOH	0	0.008	0.002	13.453	0.014	0.014	0.000	0.000	0.000	0.000
487	B	949	HOH	0	-0.020	-0.006	36.043	0.003	0.003	0.000	0.000	0.000	0.000
488	B	974	HOH	0	-0.044	-0.035	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #349(B:402:WUV )