FMO DATABASE

FMODB ID: V2M41

Calculation Name: 7C8V-AB-Xray232

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 7C8V

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC2

Base Structure: X-ray

Registration Date: 2021-05-23

Reference: C. Watanabe, T. Honma et. al., Interaction energy analysis between SARS-CoV-2 spike protein and antibodiy, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Auto-FMO protocol ver. 2.20210516

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	546
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5563892.977516
FMO2-HF: Nuclear repulsion	5422604.589571
FMO2-HF: Total energy	-141288.387945
FMO2-MP2: Total energy	-141693.007497

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV-2 spike protein and nanobody binding energy (frag 119-308 : frag 1-118)

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.
-211.5923	-146.6873	112.1644	-53.0218	-124.0476	-0.0916

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.214	-5.837	2.126	-1.077	-3.426	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLN	0	0.017	0.025	3.732	-2.429	-0.696	0.001	-0.816	-0.918	0.003
4	A	4	LEU	0	0.012	0.018	6.086	0.845	0.845	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.026	0.019	8.764	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.790	-0.900	11.433	0.229	0.229	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.025	-0.020	15.213	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.031	0.014	18.271	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.034	0.028	21.594	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.007	-0.001	23.569	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.031	-0.004	26.463	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.001	0.012	30.171	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.035	0.030	32.415	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.003	-0.016	35.532	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.017	-0.003	36.948	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.013	0.021	34.859	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.031	-0.022	31.225	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.005	0.008	26.422	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.871	0.937	21.659	-0.331	-0.331	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	0.016	20.773	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.027	-0.033	16.812	0.023	0.023	0.000	0.000	0.000	0.000
22	A	96	CYS	0	-0.031	0.005	14.399	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.024	12.411	0.029	0.029	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.011	0.007	9.056	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.012	0.026	4.204	-0.893	-0.577	-0.001	-0.104	-0.211	0.000
26	A	26	GLY	0	0.065	0.025	2.524	-1.272	-0.138	2.079	-1.476	-1.736	0.011
27	A	27	PHE	0	0.016	0.011	3.299	-3.646	-4.461	0.048	1.319	-0.552	0.003
28	A	28	PRO	0	0.006	0.030	6.631	0.258	0.258	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.026	-0.007	10.315	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.050	-0.025	12.441	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.008	0.005	12.012	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.055	-0.022	9.357	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.027	0.006	13.947	0.067	0.067	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.022	0.021	14.187	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.062	-0.027	15.812	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.037	0.008	18.437	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.037	20.108	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.776	0.875	22.198	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.006	0.007	23.872	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.032	0.046	25.632	0.009	0.009	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.003	-0.018	28.409	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.007	0.005	29.912	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.825	0.935	29.901	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.831	-0.892	27.379	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.836	0.904	17.317	0.029	0.029	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.706	-0.789	24.786	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.031	-0.030	23.440	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.012	0.008	24.647	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.039	0.009	23.786	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.032	-0.003	21.446	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.009	-0.002	18.739	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.754	-0.833	19.503	0.082	0.082	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.036	0.039	16.765	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.058	-0.025	15.492	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.044	0.038	19.365	-0.028	-0.028	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.782	-0.838	21.183	0.252	0.252	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.008	0.025	23.633	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.021	-0.022	23.748	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.790	0.893	24.205	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.042	0.019	26.173	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.036	0.038	28.560	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.783	-0.873	30.366	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.008	0.000	31.645	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.004	0.009	28.633	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.821	0.917	31.943	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.000	0.013	32.844	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.748	0.854	32.930	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.002	0.003	27.317	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.015	0.006	27.128	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.010	0.020	20.938	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.002	-0.008	22.065	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.837	0.913	15.946	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.785	-0.840	17.432	0.474	0.474	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.092	0.033	14.944	0.146	0.146	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.003	0.015	14.195	0.129	0.129	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.869	0.930	14.365	-0.458	-0.458	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.007	0.007	8.682	-0.175	-0.175	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.008	-0.001	11.645	0.089	0.089	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.024	-0.014	14.457	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.032	-0.041	17.171	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.001	0.000	20.507	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.040	-0.021	23.327	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.034	-0.005	25.958	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.046	0.004	28.989	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.025	-0.027	32.683	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.008	0.017	29.590	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.897	0.944	33.740	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.050	0.021	33.998	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.781	-0.877	33.957	0.059	0.059	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.729	-0.816	30.375	0.076	0.076	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.026	-0.002	29.286	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.009	-0.006	26.203	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.017	0.016	20.665	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.018	-0.040	21.823	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.018	-0.010	16.881	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.015	0.004	14.744	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.022	0.009	10.971	0.046	0.046	0.000	0.000	0.000	0.000
98	A	99	TRP	0	-0.077	-0.023	12.109	-0.098	-0.098	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.079	0.046	6.585	0.076	0.076	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.056	0.042	9.130	-0.229	-0.229	0.000	0.000	0.000	0.000
101	A	102	HIS	0	-0.033	-0.015	8.176	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.007	0.002	11.220	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.003	0.032	5.300	-0.200	-0.200	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.019	-0.030	10.640	0.110	0.110	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.043	0.049	11.148	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.022	0.031	12.340	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.033	0.022	14.016	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.060	-0.032	17.380	0.035	0.035	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.005	0.010	19.941	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.009	0.008	23.538	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.017	-0.016	26.491	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.009	0.019	30.074	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.006	0.000	33.224	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.030	-0.001	36.358	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.004	0.017	39.987	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.954	0.971	43.428	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.037	0.018	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.007	0.008	43.485	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	334	ASN	0	-0.030	-0.031	52.312	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	335	LEU	0	0.032	0.019	50.821	0.000	0.000	0.000	0.000	0.000	0.000
121	B	361	CYS	0	-0.057	0.010	47.317	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	337	PRO	0	0.052	0.039	43.429	0.002	0.002	0.000	0.000	0.000	0.000
123	B	338	PHE	0	0.040	0.003	42.856	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	339	GLY	0	0.027	0.014	41.783	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	340	GLU	-1	-0.774	-0.858	38.847	-0.078	-0.078	0.000	0.000	0.000	0.000
126	B	341	VAL	0	-0.023	0.004	37.054	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	342	PHE	0	0.042	0.017	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	343	ASN	0	-0.010	0.000	38.240	0.002	0.002	0.000	0.000	0.000	0.000
129	B	344	ALA	0	-0.007	0.022	33.852	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	345	THR	0	0.032	0.011	31.479	0.001	0.001	0.000	0.000	0.000	0.000
131	B	346	ARG	1	0.864	0.929	23.590	0.157	0.157	0.000	0.000	0.000	0.000
132	B	347	PHE	0	0.048	0.038	29.556	0.001	0.001	0.000	0.000	0.000	0.000
133	B	348	ALA	0	0.005	0.019	27.468	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	349	SER	0	-0.008	-0.024	23.122	0.010	0.010	0.000	0.000	0.000	0.000
135	B	350	VAL	0	-0.059	-0.017	25.276	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	351	TYR	0	0.031	0.011	20.936	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	352	ALA	0	-0.004	0.015	24.164	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	353	TRP	0	-0.073	-0.019	26.173	0.000	0.000	0.000	0.000	0.000	0.000
139	B	354	ASN	0	-0.001	0.010	29.663	-0.013	-0.013	0.000	0.000	0.000	0.000
140	B	355	ARG	1	0.882	0.918	32.070	0.085	0.085	0.000	0.000	0.000	0.000
141	B	356	LYS	1	0.792	0.910	35.696	0.073	0.073	0.000	0.000	0.000	0.000
142	B	357	ARG	1	0.854	0.915	38.720	0.073	0.073	0.000	0.000	0.000	0.000
143	B	358	ILE	0	-0.028	-0.006	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	359	SER	0	-0.005	-0.006	45.085	0.000	0.000	0.000	0.000	0.000	0.000
145	B	360	ASN	0	0.040	0.013	48.173	0.001	0.001	0.000	0.000	0.000	0.000
146	B	362	VAL	0	0.033	0.029	51.958	0.001	0.001	0.000	0.000	0.000	0.000
147	B	363	ALA	0	0.036	-0.001	49.653	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	364	ASP	-1	-0.782	-0.878	51.526	-0.030	-0.030	0.000	0.000	0.000	0.000
149	B	365	TYR	0	0.033	-0.021	47.782	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	366	SER	0	0.015	0.006	50.258	0.001	0.001	0.000	0.000	0.000	0.000
151	B	367	VAL	0	-0.033	-0.002	50.165	0.001	0.001	0.000	0.000	0.000	0.000
152	B	368	LEU	0	-0.045	-0.018	45.685	0.000	0.000	0.000	0.000	0.000	0.000
153	B	369	TYR	0	-0.024	-0.032	47.561	0.001	0.001	0.000	0.000	0.000	0.000
154	B	370	ASN	0	-0.049	-0.038	49.297	0.003	0.003	0.000	0.000	0.000	0.000
155	B	371	SER	0	0.007	0.029	45.803	0.002	0.002	0.000	0.000	0.000	0.000
156	B	372	ALA	0	0.044	0.013	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	373	SER	0	-0.073	-0.030	42.957	0.000	0.000	0.000	0.000	0.000	0.000
158	B	374	PHE	0	-0.018	-0.012	41.284	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	375	SER	0	0.010	-0.004	40.362	0.002	0.002	0.000	0.000	0.000	0.000
160	B	376	THR	0	-0.077	-0.035	39.777	0.003	0.003	0.000	0.000	0.000	0.000
161	B	377	PHE	0	0.066	0.018	42.075	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	378	LYS	1	0.868	0.944	43.793	0.022	0.022	0.000	0.000	0.000	0.000
163	B	432	CYS	0	-0.102	-0.031	43.808	0.001	0.001	0.000	0.000	0.000	0.000
164	B	380	TYR	0	0.022	-0.007	42.213	0.004	0.004	0.000	0.000	0.000	0.000
165	B	381	GLY	0	0.082	0.047	47.407	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	382	VAL	0	-0.013	-0.001	48.960	0.000	0.000	0.000	0.000	0.000	0.000
167	B	383	SER	0	0.002	0.010	50.695	0.001	0.001	0.000	0.000	0.000	0.000
168	B	384	PRO	0	0.039	0.003	49.514	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	385	THR	0	-0.014	-0.026	51.425	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	386	LYS	1	0.976	0.999	54.735	0.023	0.023	0.000	0.000	0.000	0.000
171	B	387	LEU	0	-0.030	-0.003	49.041	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	388	ASN	0	-0.034	-0.035	53.266	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	389	ASP	-1	-0.880	-0.932	55.759	-0.026	-0.026	0.000	0.000	0.000	0.000
174	B	390	LEU	0	-0.066	-0.019	54.161	0.000	0.000	0.000	0.000	0.000	0.000
175	B	525	CYS	0	-0.028	0.004	51.858	0.000	0.000	0.000	0.000	0.000	0.000
176	B	392	PHE	0	0.029	0.023	50.225	0.001	0.001	0.000	0.000	0.000	0.000
177	B	393	THR	0	0.012	0.002	49.991	0.000	0.000	0.000	0.000	0.000	0.000
178	B	394	ASN	0	-0.032	-0.016	45.644	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	395	VAL	0	0.006	0.014	44.785	0.003	0.003	0.000	0.000	0.000	0.000
180	B	396	TYR	0	-0.053	-0.049	40.161	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	397	ALA	0	0.033	0.017	39.858	0.004	0.004	0.000	0.000	0.000	0.000
182	B	398	ASP	-1	-0.714	-0.782	34.960	-0.083	-0.083	0.000	0.000	0.000	0.000
183	B	399	SER	0	-0.002	-0.008	34.092	0.004	0.004	0.000	0.000	0.000	0.000
184	B	400	PHE	0	-0.004	-0.004	29.385	-0.010	-0.010	0.000	0.000	0.000	0.000
185	B	401	VAL	0	0.029	0.021	27.833	0.008	0.008	0.000	0.000	0.000	0.000
186	B	402	ILE	0	-0.003	0.018	27.764	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	403	ARG	1	0.858	0.920	26.343	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	404	GLY	0	0.056	0.036	29.435	0.000	0.000	0.000	0.000	0.000	0.000
189	B	405	ASP	-1	-0.793	-0.892	31.089	0.009	0.009	0.000	0.000	0.000	0.000
190	B	406	GLU	-1	-0.751	-0.815	27.218	-0.030	-0.030	0.000	0.000	0.000	0.000
191	B	407	VAL	0	-0.001	0.013	31.944	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	408	ARG	1	0.864	0.946	34.842	0.002	0.002	0.000	0.000	0.000	0.000
193	B	409	GLN	0	0.070	0.026	29.812	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	410	ILE	0	-0.035	0.000	32.422	-0.005	-0.005	0.000	0.000	0.000	0.000
195	B	411	ALA	0	0.046	0.014	36.272	0.001	0.001	0.000	0.000	0.000	0.000
196	B	412	PRO	0	0.043	0.033	38.818	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	413	GLY	0	0.015	0.021	40.534	0.004	0.004	0.000	0.000	0.000	0.000
198	B	414	GLN	0	-0.121	-0.027	36.037	0.005	0.005	0.000	0.000	0.000	0.000
199	B	415	THR	0	-0.004	-0.004	33.920	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	416	GLY	0	0.048	0.029	30.743	0.005	0.005	0.000	0.000	0.000	0.000
201	B	417	LYS	1	0.888	0.940	25.016	0.000	0.000	0.000	0.000	0.000	0.000
202	B	418	ILE	0	-0.019	0.003	26.456	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	419	ALA	0	0.038	0.027	28.969	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	420	ASP	-1	-0.758	-0.856	29.037	-0.036	-0.036	0.000	0.000	0.000	0.000
205	B	421	TYR	0	-0.028	-0.007	24.708	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	422	ASN	0	-0.046	-0.015	24.737	-0.028	-0.028	0.000	0.000	0.000	0.000
207	B	423	TYR	0	0.023	-0.022	27.733	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	424	LYS	1	0.840	0.953	31.490	0.051	0.051	0.000	0.000	0.000	0.000
209	B	425	LEU	0	0.019	0.030	34.571	-0.003	-0.003	0.000	0.000	0.000	0.000
210	B	426	PRO	0	0.025	0.022	38.280	0.001	0.001	0.000	0.000	0.000	0.000
211	B	427	ASP	-1	-0.756	-0.839	40.947	-0.036	-0.036	0.000	0.000	0.000	0.000
212	B	428	ASP	-1	-0.888	-0.924	43.277	-0.040	-0.040	0.000	0.000	0.000	0.000
213	B	429	PHE	0	-0.079	-0.024	41.854	0.000	0.000	0.000	0.000	0.000	0.000
214	B	430	THR	0	0.044	0.022	44.607	0.004	0.004	0.000	0.000	0.000	0.000
215	B	431	GLY	0	0.023	-0.007	44.400	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	433	VAL	0	0.006	0.005	38.433	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	434	ILE	0	-0.002	0.007	39.924	0.004	0.004	0.000	0.000	0.000	0.000
218	B	435	ALA	0	-0.013	-0.015	36.577	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	436	TRP	0	-0.010	0.008	37.016	0.004	0.004	0.000	0.000	0.000	0.000
220	B	437	ASN	0	-0.008	0.006	34.832	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	438	SER	0	0.032	-0.012	31.750	0.002	0.002	0.000	0.000	0.000	0.000
222	B	439	ASN	0	0.031	0.010	30.708	-0.009	-0.009	0.000	0.000	0.000	0.000
223	B	440	ASN	0	0.002	0.008	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
224	B	441	LEU	0	0.000	0.015	32.046	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	442	ASP	-1	-0.738	-0.783	28.189	-0.087	-0.087	0.000	0.000	0.000	0.000
226	B	443	SER	0	-0.030	-0.011	26.593	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	444	LYS	1	0.900	0.943	22.851	0.122	0.122	0.000	0.000	0.000	0.000
228	B	445	VAL	0	0.059	0.040	24.532	0.005	0.005	0.000	0.000	0.000	0.000
229	B	446	GLY	0	-0.008	0.016	21.278	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	447	GLY	0	0.052	0.035	20.237	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	448	ASN	0	-0.058	-0.028	21.455	-0.034	-0.034	0.000	0.000	0.000	0.000
232	B	449	TYR	0	-0.002	-0.002	17.359	0.011	0.011	0.000	0.000	0.000	0.000
233	B	450	ASN	0	-0.003	0.011	19.029	-0.021	-0.021	0.000	0.000	0.000	0.000
234	B	451	TYR	0	-0.051	-0.011	21.189	-0.013	-0.013	0.000	0.000	0.000	0.000
235	B	452	LEU	0	0.028	0.007	17.768	0.008	0.008	0.000	0.000	0.000	0.000
236	B	453	TYR	0	0.014	-0.012	20.648	0.006	0.006	0.000	0.000	0.000	0.000
237	B	454	ARG	1	0.767	0.852	20.454	0.181	0.181	0.000	0.000	0.000	0.000
238	B	455	LEU	0	-0.047	-0.005	18.868	0.015	0.015	0.000	0.000	0.000	0.000
239	B	456	PHE	0	0.005	0.006	17.927	0.017	0.017	0.000	0.000	0.000	0.000
240	B	457	ARG	1	0.750	0.855	21.996	0.093	0.093	0.000	0.000	0.000	0.000
241	B	458	LYN	0	0.006	0.025	22.156	0.014	0.014	0.000	0.000	0.000	0.000
242	B	459	SER	0	-0.040	-0.016	26.220	0.013	0.013	0.000	0.000	0.000	0.000
243	B	460	ASN	0	0.056	0.018	28.695	-0.009	-0.009	0.000	0.000	0.000	0.000
244	B	461	LEU	0	-0.059	0.015	28.387	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	462	LYS	1	0.970	0.966	31.653	0.093	0.093	0.000	0.000	0.000	0.000
246	B	463	PRO	0	0.063	0.019	34.708	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	464	PHE	0	-0.019	0.006	35.629	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	465	GLU	-1	-0.758	-0.801	30.415	-0.112	-0.112	0.000	0.000	0.000	0.000
249	B	466	ARG	1	0.887	0.951	27.282	0.154	0.154	0.000	0.000	0.000	0.000
250	B	467	ASP	-1	-0.711	-0.782	24.477	-0.186	-0.186	0.000	0.000	0.000	0.000
251	B	468	ILE	0	0.004	0.013	23.085	0.002	0.002	0.000	0.000	0.000	0.000
252	B	469	SER	0	0.015	0.017	21.084	-0.028	-0.028	0.000	0.000	0.000	0.000
253	B	470	THR	0	0.000	-0.020	15.637	0.004	0.004	0.000	0.000	0.000	0.000
254	B	471	GLU	-1	-0.823	-0.840	15.779	-0.316	-0.316	0.000	0.000	0.000	0.000
255	B	472	ILE	0	-0.026	0.001	12.049	0.044	0.044	0.000	0.000	0.000	0.000
256	B	473	TYR	0	0.011	0.029	15.771	0.022	0.022	0.000	0.000	0.000	0.000
257	B	474	GLN	0	0.052	0.015	17.945	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	475	ALA	0	-0.033	-0.011	19.496	0.007	0.007	0.000	0.000	0.000	0.000
259	B	476	GLY	0	0.019	0.013	21.221	0.018	0.018	0.000	0.000	0.000	0.000
260	B	477	SER	0	-0.020	-0.018	23.063	-0.020	-0.020	0.000	0.000	0.000	0.000
261	B	478	THR	0	-0.023	0.005	18.369	0.003	0.003	0.000	0.000	0.000	0.000
262	B	479	PRO	0	0.046	0.040	19.606	0.001	0.001	0.000	0.000	0.000	0.000
263	B	488	CYS	0	0.032	0.071	14.672	-0.035	-0.035	0.000	0.000	0.000	0.000
264	B	481	ASN	0	-0.039	-0.004	14.845	-0.053	-0.053	0.000	0.000	0.000	0.000
265	B	482	GLY	0	0.026	0.031	14.486	-0.074	-0.074	0.000	0.000	0.000	0.000
266	B	483	VAL	0	-0.040	-0.008	9.813	-0.164	-0.164	0.000	0.000	0.000	0.000
267	B	484	GLU	-1	-0.755	-0.835	9.262	-0.277	-0.277	0.000	0.000	0.000	0.000
268	B	485	GLY	0	0.041	0.021	10.120	-0.021	-0.021	0.000	0.000	0.000	0.000
269	B	486	PHE	0	-0.030	-0.018	11.961	0.025	0.025	0.000	0.000	0.000	0.000
270	B	487	ASN	0	-0.014	0.011	15.125	-0.053	-0.053	0.000	0.000	0.000	0.000
271	B	489	TYR	0	0.027	0.013	13.496	0.038	0.038	0.000	0.000	0.000	0.000
272	B	490	PHE	0	0.029	0.016	11.830	-0.069	-0.069	0.000	0.000	0.000	0.000
273	B	491	PRO	0	-0.018	0.018	13.870	0.066	0.066	0.000	0.000	0.000	0.000
274	B	492	LEU	0	-0.023	-0.006	16.274	0.032	0.032	0.000	0.000	0.000	0.000
275	B	493	GLN	0	0.028	0.034	15.036	0.010	0.010	0.000	0.000	0.000	0.000
276	B	494	SER	0	0.026	0.002	17.135	-0.009	-0.009	0.000	0.000	0.000	0.000
277	B	495	TYR	0	-0.062	-0.057	18.643	0.021	0.021	0.000	0.000	0.000	0.000
278	B	496	GLY	0	0.041	0.033	20.314	0.018	0.018	0.000	0.000	0.000	0.000
279	B	497	PHE	0	-0.020	0.015	20.846	0.017	0.017	0.000	0.000	0.000	0.000
280	B	498	GLN	0	0.112	0.058	24.246	-0.012	-0.012	0.000	0.000	0.000	0.000
281	B	499	PRO	0	0.023	0.048	26.161	0.007	0.007	0.000	0.000	0.000	0.000
282	B	500	THR	0	0.043	0.015	29.119	0.005	0.005	0.000	0.000	0.000	0.000
283	B	501	ASN	0	-0.028	0.002	25.720	0.015	0.015	0.000	0.000	0.000	0.000
284	B	502	GLY	0	0.049	0.030	29.677	-0.003	-0.003	0.000	0.000	0.000	0.000
285	B	503	VAL	0	0.051	0.005	31.490	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	504	GLY	0	0.015	0.018	32.544	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	505	TYR	0	-0.043	-0.035	26.006	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	506	GLN	0	-0.002	0.032	27.888	-0.010	-0.010	0.000	0.000	0.000	0.000
289	B	507	PRO	0	-0.015	0.001	28.239	0.001	0.001	0.000	0.000	0.000	0.000
290	B	508	TYR	0	-0.009	-0.018	29.988	0.006	0.006	0.000	0.000	0.000	0.000
291	B	509	ARG	1	0.751	0.846	30.991	0.068	0.068	0.000	0.000	0.000	0.000
292	B	510	VAL	0	-0.002	-0.007	33.241	0.007	0.007	0.000	0.000	0.000	0.000
293	B	511	VAL	0	0.001	-0.015	34.995	-0.007	-0.007	0.000	0.000	0.000	0.000
294	B	512	VAL	0	-0.002	-0.001	36.503	0.005	0.005	0.000	0.000	0.000	0.000
295	B	513	LEU	0	-0.017	0.016	39.036	-0.004	-0.004	0.000	0.000	0.000	0.000
296	B	514	SER	0	0.033	-0.008	41.080	0.002	0.002	0.000	0.000	0.000	0.000
297	B	515	PHE	0	0.027	0.017	43.593	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	516	GLU	-1	-0.768	-0.810	45.140	-0.062	-0.062	0.000	0.000	0.000	0.000
299	B	517	LEU	0	-0.003	-0.004	48.073	0.000	0.000	0.000	0.000	0.000	0.000
300	B	518	LEU	0	-0.016	-0.010	47.702	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	519	HIS	0	0.065	0.041	52.182	0.002	0.002	0.000	0.000	0.000	0.000
302	B	520	ALA	0	-0.020	0.001	51.990	0.001	0.001	0.000	0.000	0.000	0.000
303	B	521	PRO	0	0.040	0.026	54.035	0.000	0.000	0.000	0.000	0.000	0.000
304	B	522	ALA	0	0.021	0.003	53.862	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	523	THR	0	-0.061	-0.030	51.055	0.000	0.000	0.000	0.000	0.000	0.000
306	B	524	VAL	0	0.013	0.018	48.489	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	526	GLY	0	0.091	0.056	53.774	-0.001	-0.001	0.000	0.000	0.000	0.000
308	B	527	PRO	0	-0.060	-0.022	55.135	0.000	0.000	0.000	0.000	0.000	0.000
309	A	301	HOH	0	0.013	0.004	15.656	0.009	0.009	0.000	0.000	0.000	0.000
310	A	302	HOH	0	-0.026	-0.027	9.232	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	303	HOH	0	-0.008	-0.007	40.118	0.001	0.001	0.000	0.000	0.000	0.000
312	A	304	HOH	0	-0.028	-0.023	10.169	-0.083	-0.083	0.000	0.000	0.000	0.000
313	A	305	HOH	0	-0.004	-0.003	22.941	0.001	0.001	0.000	0.000	0.000	0.000
314	A	306	HOH	0	-0.001	-0.009	26.906	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	307	HOH	0	-0.008	-0.001	24.968	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	308	HOH	0	-0.047	-0.029	31.624	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	309	HOH	0	0.034	0.027	14.243	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	310	HOH	0	-0.027	-0.020	24.013	0.011	0.011	0.000	0.000	0.000	0.000
319	A	311	HOH	0	-0.028	-0.030	11.052	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	312	HOH	0	0.014	-0.003	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	313	HOH	0	-0.030	-0.026	13.222	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	314	HOH	0	0.019	0.002	27.268	0.001	0.001	0.000	0.000	0.000	0.000
323	A	315	HOH	0	-0.010	-0.021	13.324	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	316	HOH	0	0.002	-0.005	30.715	0.003	0.003	0.000	0.000	0.000	0.000
325	A	317	HOH	0	0.008	-0.010	33.032	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	318	HOH	0	-0.006	0.000	20.152	0.008	0.008	0.000	0.000	0.000	0.000
327	A	319	HOH	0	-0.022	-0.023	30.352	0.003	0.003	0.000	0.000	0.000	0.000
328	A	320	HOH	0	0.015	0.013	25.515	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	321	HOH	0	0.014	0.016	14.899	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	322	HOH	0	0.004	0.002	6.193	-0.098	-0.098	0.000	0.000	0.000	0.000
331	A	323	HOH	0	0.001	-0.005	42.009	0.001	0.001	0.000	0.000	0.000	0.000
332	A	324	HOH	0	-0.021	-0.029	6.646	-0.113	-0.113	0.000	0.000	0.000	0.000
333	A	325	HOH	0	-0.009	-0.012	30.223	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	326	HOH	0	-0.016	-0.014	35.178	0.002	0.002	0.000	0.000	0.000	0.000
335	A	327	HOH	0	0.004	-0.009	5.502	1.096	1.105	-0.001	0.000	-0.009	0.000
336	A	328	HOH	0	0.011	-0.005	23.370	0.006	0.006	0.000	0.000	0.000	0.000
337	A	329	HOH	0	-0.012	-0.007	24.793	0.010	0.010	0.000	0.000	0.000	0.000
338	A	330	HOH	0	-0.012	-0.011	11.766	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	331	HOH	0	-0.017	-0.018	29.883	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	332	HOH	0	-0.022	-0.036	13.322	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	333	HOH	0	-0.006	-0.004	15.001	-0.017	-0.017	0.000	0.000	0.000	0.000
342	A	334	HOH	0	-0.024	-0.022	32.310	0.001	0.001	0.000	0.000	0.000	0.000
343	A	335	HOH	0	-0.039	-0.031	6.787	0.010	0.010	0.000	0.000	0.000	0.000
344	A	336	HOH	0	0.011	-0.006	28.083	0.002	0.002	0.000	0.000	0.000	0.000
345	A	337	HOH	0	0.000	-0.005	18.168	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	338	HOH	0	-0.036	-0.026	11.861	-0.076	-0.076	0.000	0.000	0.000	0.000
347	A	339	HOH	0	-0.009	-0.008	28.850	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	340	HOH	0	-0.004	-0.010	24.356	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	341	HOH	0	-0.006	-0.008	35.227	0.002	0.002	0.000	0.000	0.000	0.000
350	A	342	HOH	0	-0.020	-0.012	23.487	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	343	HOH	0	-0.002	-0.005	36.509	0.001	0.001	0.000	0.000	0.000	0.000
352	A	344	HOH	0	0.017	0.006	25.924	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	345	HOH	0	0.030	0.012	9.112	0.015	0.015	0.000	0.000	0.000	0.000
354	A	346	HOH	0	-0.007	-0.022	8.479	-0.023	-0.023	0.000	0.000	0.000	0.000
355	A	347	HOH	0	-0.018	-0.021	30.864	0.001	0.001	0.000	0.000	0.000	0.000
356	A	348	HOH	0	0.019	0.008	12.714	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	349	HOH	0	0.020	0.009	9.830	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	350	HOH	0	0.005	-0.001	19.664	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	351	HOH	0	0.011	-0.002	27.286	0.002	0.002	0.000	0.000	0.000	0.000
360	A	352	HOH	0	-0.006	-0.004	28.766	0.001	0.001	0.000	0.000	0.000	0.000
361	A	353	HOH	0	-0.003	-0.014	23.676	0.005	0.005	0.000	0.000	0.000	0.000
362	A	354	HOH	0	-0.006	-0.024	32.239	0.000	0.000	0.000	0.000	0.000	0.000
363	A	355	HOH	0	-0.024	-0.041	20.356	0.018	0.018	0.000	0.000	0.000	0.000
364	A	356	HOH	0	0.006	0.000	19.495	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	357	HOH	0	0.012	0.005	32.691	0.002	0.002	0.000	0.000	0.000	0.000
366	A	358	HOH	0	-0.060	-0.045	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	359	HOH	0	0.011	0.005	28.487	0.000	0.000	0.000	0.000	0.000	0.000
368	A	360	HOH	0	-0.027	-0.033	11.622	0.031	0.031	0.000	0.000	0.000	0.000
369	A	361	HOH	0	-0.007	-0.020	20.386	0.011	0.011	0.000	0.000	0.000	0.000
370	A	362	HOH	0	-0.006	-0.021	29.503	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	363	HOH	0	-0.028	-0.033	21.435	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	364	HOH	0	0.000	-0.007	26.736	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	365	HOH	0	-0.012	-0.018	19.639	0.021	0.021	0.000	0.000	0.000	0.000
374	A	366	HOH	0	0.008	0.002	14.706	0.018	0.018	0.000	0.000	0.000	0.000
375	A	367	HOH	0	-0.031	-0.027	28.975	0.001	0.001	0.000	0.000	0.000	0.000
376	A	368	HOH	0	-0.032	-0.033	17.157	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	369	HOH	0	-0.016	-0.022	23.443	0.000	0.000	0.000	0.000	0.000	0.000
378	A	370	HOH	0	-0.023	-0.015	25.250	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	371	HOH	0	-0.036	-0.042	31.181	0.002	0.002	0.000	0.000	0.000	0.000
380	A	372	HOH	0	-0.013	-0.016	26.549	0.002	0.002	0.000	0.000	0.000	0.000
381	A	373	HOH	0	-0.011	0.000	7.572	0.408	0.408	0.000	0.000	0.000	0.000
382	A	374	HOH	0	-0.019	-0.017	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	375	HOH	0	-0.009	-0.006	21.493	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	376	HOH	0	0.017	0.020	23.269	0.004	0.004	0.000	0.000	0.000	0.000
385	A	377	HOH	0	-0.002	-0.003	28.689	0.005	0.005	0.000	0.000	0.000	0.000
386	A	378	HOH	0	0.051	0.027	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	379	HOH	0	-0.006	0.001	5.141	-0.075	-0.075	0.000	0.000	0.000	0.000
388	A	380	HOH	0	0.024	0.010	30.201	0.001	0.001	0.000	0.000	0.000	0.000
389	A	381	HOH	0	-0.028	-0.031	22.425	0.013	0.013	0.000	0.000	0.000	0.000
390	A	382	HOH	0	-0.012	-0.010	33.260	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	383	HOH	0	0.028	0.020	31.137	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	384	HOH	0	-0.022	-0.014	9.752	0.027	0.027	0.000	0.000	0.000	0.000
393	A	385	HOH	0	-0.030	-0.025	34.825	0.001	0.001	0.000	0.000	0.000	0.000
394	A	386	HOH	0	-0.027	-0.028	7.269	0.000	0.000	0.000	0.000	0.000	0.000
395	B	701	HOH	0	-0.029	-0.029	21.447	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	702	HOH	0	-0.024	-0.026	44.567	0.001	0.001	0.000	0.000	0.000	0.000
397	B	703	HOH	0	0.004	0.008	39.425	0.000	0.000	0.000	0.000	0.000	0.000
398	B	704	HOH	0	-0.009	-0.020	38.661	0.002	0.002	0.000	0.000	0.000	0.000
399	B	705	HOH	0	-0.010	-0.027	16.094	0.019	0.019	0.000	0.000	0.000	0.000
400	B	706	HOH	0	-0.010	-0.018	31.557	-0.002	-0.002	0.000	0.000	0.000	0.000
401	B	707	HOH	0	-0.002	-0.012	42.732	0.001	0.001	0.000	0.000	0.000	0.000
402	B	708	HOH	0	-0.002	-0.006	43.279	-0.001	-0.001	0.000	0.000	0.000	0.000
403	B	709	HOH	0	-0.002	-0.005	35.028	0.001	0.001	0.000	0.000	0.000	0.000
404	B	710	HOH	0	-0.021	-0.032	25.231	-0.006	-0.006	0.000	0.000	0.000	0.000
405	B	711	HOH	0	-0.014	-0.019	20.287	-0.008	-0.008	0.000	0.000	0.000	0.000
406	B	712	HOH	0	0.014	0.012	41.543	0.001	0.001	0.000	0.000	0.000	0.000
407	B	713	HOH	0	-0.004	-0.017	24.486	0.006	0.006	0.000	0.000	0.000	0.000
408	B	714	HOH	0	-0.027	-0.027	32.716	0.002	0.002	0.000	0.000	0.000	0.000
409	B	715	HOH	0	0.026	0.010	21.076	0.012	0.012	0.000	0.000	0.000	0.000
410	B	716	HOH	0	-0.011	-0.022	53.995	0.001	0.001	0.000	0.000	0.000	0.000
411	B	717	HOH	0	-0.032	-0.041	19.428	0.009	0.009	0.000	0.000	0.000	0.000
412	B	718	HOH	0	-0.012	-0.015	9.896	-0.015	-0.015	0.000	0.000	0.000	0.000
413	B	719	HOH	0	0.005	0.006	19.594	-0.003	-0.003	0.000	0.000	0.000	0.000
414	B	720	HOH	0	-0.033	-0.024	20.687	-0.006	-0.006	0.000	0.000	0.000	0.000
415	B	721	HOH	0	0.005	-0.002	38.348	0.001	0.001	0.000	0.000	0.000	0.000
416	B	722	HOH	0	-0.036	-0.050	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
417	B	723	HOH	0	-0.005	-0.004	20.015	-0.010	-0.010	0.000	0.000	0.000	0.000
418	B	724	HOH	0	0.019	0.015	49.847	0.000	0.000	0.000	0.000	0.000	0.000
419	B	725	HOH	0	0.003	-0.008	33.765	0.000	0.000	0.000	0.000	0.000	0.000
420	B	726	HOH	0	-0.011	-0.038	15.338	-0.019	-0.019	0.000	0.000	0.000	0.000
421	B	727	HOH	0	-0.033	-0.047	39.184	0.001	0.001	0.000	0.000	0.000	0.000
422	B	728	HOH	0	0.004	0.009	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	729	HOH	0	-0.013	-0.018	36.249	0.000	0.000	0.000	0.000	0.000	0.000
424	B	730	HOH	0	-0.001	-0.010	40.116	0.001	0.001	0.000	0.000	0.000	0.000
425	B	731	HOH	0	0.013	0.002	13.863	0.019	0.019	0.000	0.000	0.000	0.000
426	B	732	HOH	0	-0.040	-0.026	39.115	0.001	0.001	0.000	0.000	0.000	0.000
427	B	733	HOH	0	0.003	0.000	19.598	-0.005	-0.005	0.000	0.000	0.000	0.000
428	B	734	HOH	0	-0.030	-0.033	31.361	-0.003	-0.003	0.000	0.000	0.000	0.000
429	B	735	HOH	0	-0.004	-0.005	53.622	0.000	0.000	0.000	0.000	0.000	0.000
430	B	736	HOH	0	-0.027	-0.028	33.391	0.001	0.001	0.000	0.000	0.000	0.000
431	B	737	HOH	0	-0.044	-0.042	35.142	-0.002	-0.002	0.000	0.000	0.000	0.000
432	B	738	HOH	0	-0.018	-0.021	52.234	-0.001	-0.001	0.000	0.000	0.000	0.000
433	B	739	HOH	0	0.003	0.000	40.112	0.000	0.000	0.000	0.000	0.000	0.000
434	B	740	HOH	0	0.002	-0.015	24.662	-0.005	-0.005	0.000	0.000	0.000	0.000
435	B	741	HOH	0	-0.012	-0.012	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	742	HOH	0	0.019	0.010	18.779	-0.004	-0.004	0.000	0.000	0.000	0.000
437	B	743	HOH	0	-0.002	-0.002	36.037	0.001	0.001	0.000	0.000	0.000	0.000
438	B	744	HOH	0	-0.022	-0.010	34.304	-0.001	-0.001	0.000	0.000	0.000	0.000
439	B	745	HOH	0	-0.012	-0.015	13.200	0.031	0.031	0.000	0.000	0.000	0.000
440	B	746	HOH	0	0.003	-0.013	23.081	0.006	0.006	0.000	0.000	0.000	0.000
441	B	747	HOH	0	-0.019	-0.016	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	748	HOH	0	0.011	-0.005	15.692	-0.018	-0.018	0.000	0.000	0.000	0.000
443	B	749	HOH	0	-0.051	-0.046	27.467	-0.005	-0.005	0.000	0.000	0.000	0.000
444	B	750	HOH	0	-0.011	-0.029	39.044	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	751	HOH	0	-0.040	-0.039	42.801	-0.001	-0.001	0.000	0.000	0.000	0.000
446	B	752	HOH	0	-0.019	-0.023	32.729	0.003	0.003	0.000	0.000	0.000	0.000
447	B	753	HOH	0	-0.005	-0.013	32.667	0.003	0.003	0.000	0.000	0.000	0.000
448	B	754	HOH	0	-0.036	-0.027	28.455	-0.004	-0.004	0.000	0.000	0.000	0.000
449	B	755	HOH	0	-0.018	-0.007	35.352	0.002	0.002	0.000	0.000	0.000	0.000
450	B	756	HOH	0	-0.016	-0.015	35.827	0.001	0.001	0.000	0.000	0.000	0.000
451	B	757	HOH	0	-0.014	-0.020	21.501	-0.010	-0.010	0.000	0.000	0.000	0.000
452	B	758	HOH	0	0.029	0.009	32.321	0.001	0.001	0.000	0.000	0.000	0.000
453	B	759	HOH	0	-0.023	-0.018	28.548	0.003	0.003	0.000	0.000	0.000	0.000
454	B	760	HOH	0	-0.032	-0.031	38.804	0.001	0.001	0.000	0.000	0.000	0.000
455	B	761	HOH	0	-0.041	-0.031	50.775	0.001	0.001	0.000	0.000	0.000	0.000
456	B	762	HOH	0	0.007	0.009	36.370	0.002	0.002	0.000	0.000	0.000	0.000
457	B	763	HOH	0	-0.029	-0.021	34.231	0.000	0.000	0.000	0.000	0.000	0.000
458	B	764	HOH	0	-0.024	-0.037	10.970	0.035	0.035	0.000	0.000	0.000	0.000
459	B	765	HOH	0	-0.034	-0.037	27.172	-0.001	-0.001	0.000	0.000	0.000	0.000
460	B	766	HOH	0	0.024	0.012	26.273	-0.006	-0.006	0.000	0.000	0.000	0.000
461	B	767	HOH	0	-0.006	-0.002	35.626	-0.002	-0.002	0.000	0.000	0.000	0.000
462	B	768	HOH	0	-0.023	-0.023	49.133	-0.001	-0.001	0.000	0.000	0.000	0.000
463	B	769	HOH	0	-0.001	-0.005	32.006	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	770	HOH	0	0.013	-0.003	19.642	0.011	0.011	0.000	0.000	0.000	0.000
465	B	771	HOH	0	0.011	-0.001	22.938	-0.001	-0.001	0.000	0.000	0.000	0.000
466	B	772	HOH	0	0.002	-0.005	36.628	-0.001	-0.001	0.000	0.000	0.000	0.000
467	B	773	HOH	0	-0.029	-0.023	7.448	-0.075	-0.075	0.000	0.000	0.000	0.000
468	B	774	HOH	0	-0.007	-0.012	16.824	-0.011	-0.011	0.000	0.000	0.000	0.000
469	B	775	HOH	0	-0.034	-0.029	22.993	0.010	0.010	0.000	0.000	0.000	0.000
470	B	776	HOH	0	-0.020	-0.038	7.425	0.085	0.085	0.000	0.000	0.000	0.000
471	B	777	HOH	0	0.002	-0.010	19.296	0.002	0.002	0.000	0.000	0.000	0.000
472	B	778	HOH	0	-0.002	-0.010	19.160	0.006	0.006	0.000	0.000	0.000	0.000
473	B	779	HOH	0	-0.022	-0.011	25.546	0.003	0.003	0.000	0.000	0.000	0.000
474	B	780	HOH	0	0.038	0.022	27.475	0.004	0.004	0.000	0.000	0.000	0.000
475	B	781	HOH	0	-0.027	-0.021	19.029	-0.017	-0.017	0.000	0.000	0.000	0.000
476	B	782	HOH	0	-0.020	-0.036	26.210	-0.003	-0.003	0.000	0.000	0.000	0.000
477	B	783	HOH	0	-0.014	-0.013	13.185	0.027	0.027	0.000	0.000	0.000	0.000
478	B	784	HOH	0	-0.012	-0.011	20.570	0.005	0.005	0.000	0.000	0.000	0.000
479	B	785	HOH	0	-0.011	-0.018	19.714	-0.018	-0.018	0.000	0.000	0.000	0.000
480	B	786	HOH	0	-0.029	-0.020	28.938	-0.004	-0.004	0.000	0.000	0.000	0.000
481	B	787	HOH	0	0.021	0.017	54.173	0.000	0.000	0.000	0.000	0.000	0.000
482	B	788	HOH	0	-0.017	-0.026	35.803	0.001	0.001	0.000	0.000	0.000	0.000
483	B	789	HOH	0	-0.035	-0.028	29.817	0.005	0.005	0.000	0.000	0.000	0.000
484	B	790	HOH	0	-0.002	-0.016	8.796	0.000	0.000	0.000	0.000	0.000	0.000
485	B	791	HOH	0	0.000	0.001	22.689	0.000	0.000	0.000	0.000	0.000	0.000
486	B	792	HOH	0	0.015	0.009	14.185	0.042	0.042	0.000	0.000	0.000	0.000
487	B	793	HOH	0	-0.009	-0.012	46.202	-0.001	-0.001	0.000	0.000	0.000	0.000
488	B	794	HOH	0	-0.012	-0.023	22.345	0.008	0.008	0.000	0.000	0.000	0.000
489	B	795	HOH	0	0.036	0.013	24.320	0.002	0.002	0.000	0.000	0.000	0.000
490	B	796	HOH	0	0.036	0.026	38.426	0.000	0.000	0.000	0.000	0.000	0.000
491	B	797	HOH	0	0.019	0.008	20.041	-0.008	-0.008	0.000	0.000	0.000	0.000
492	B	798	HOH	0	-0.017	-0.014	27.019	0.003	0.003	0.000	0.000	0.000	0.000
493	B	799	HOH	0	-0.010	-0.009	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
494	B	800	HOH	0	-0.011	-0.010	21.180	-0.005	-0.005	0.000	0.000	0.000	0.000
495	B	801	HOH	0	0.020	0.005	15.710	0.017	0.017	0.000	0.000	0.000	0.000
496	B	802	HOH	0	0.035	0.019	35.284	0.000	0.000	0.000	0.000	0.000	0.000
497	B	803	HOH	0	-0.001	-0.015	27.613	-0.002	-0.002	0.000	0.000	0.000	0.000
498	B	804	HOH	0	-0.015	-0.021	35.535	0.000	0.000	0.000	0.000	0.000	0.000
499	B	805	HOH	0	0.018	0.011	24.147	-0.001	-0.001	0.000	0.000	0.000	0.000
500	B	806	HOH	0	0.016	-0.001	54.950	0.000	0.000	0.000	0.000	0.000	0.000
501	B	807	HOH	0	0.004	-0.007	31.160	-0.003	-0.003	0.000	0.000	0.000	0.000
502	B	808	HOH	0	0.000	-0.001	23.780	0.006	0.006	0.000	0.000	0.000	0.000
503	B	809	HOH	0	-0.049	-0.035	46.522	-0.001	-0.001	0.000	0.000	0.000	0.000
504	B	810	HOH	0	-0.006	-0.014	31.850	0.002	0.002	0.000	0.000	0.000	0.000
505	B	811	HOH	0	-0.022	-0.026	17.841	0.005	0.005	0.000	0.000	0.000	0.000
506	B	812	HOH	0	-0.034	-0.037	49.332	0.001	0.001	0.000	0.000	0.000	0.000
507	B	813	HOH	0	0.017	0.004	44.899	0.000	0.000	0.000	0.000	0.000	0.000
508	B	814	HOH	0	-0.017	-0.012	25.245	-0.001	-0.001	0.000	0.000	0.000	0.000
509	B	815	HOH	0	-0.011	-0.028	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
510	B	816	HOH	0	-0.001	-0.007	25.691	-0.004	-0.004	0.000	0.000	0.000	0.000
511	B	817	HOH	0	0.025	0.012	48.532	0.001	0.001	0.000	0.000	0.000	0.000
512	B	818	HOH	0	0.005	-0.004	41.691	-0.002	-0.002	0.000	0.000	0.000	0.000
513	B	819	HOH	0	-0.013	-0.013	37.255	0.001	0.001	0.000	0.000	0.000	0.000
514	B	820	HOH	0	-0.029	-0.027	38.335	0.001	0.001	0.000	0.000	0.000	0.000
515	B	821	HOH	0	-0.040	-0.025	29.952	0.002	0.002	0.000	0.000	0.000	0.000
516	B	822	HOH	0	-0.031	-0.024	48.839	0.000	0.000	0.000	0.000	0.000	0.000
517	B	823	HOH	0	-0.042	-0.033	45.967	-0.001	-0.001	0.000	0.000	0.000	0.000
518	B	824	HOH	0	-0.032	-0.035	28.554	-0.006	-0.006	0.000	0.000	0.000	0.000
519	B	825	HOH	0	0.006	0.006	43.035	0.000	0.000	0.000	0.000	0.000	0.000
520	B	826	HOH	0	0.018	0.004	47.258	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	827	HOH	0	-0.022	-0.028	23.676	0.007	0.007	0.000	0.000	0.000	0.000
522	B	828	HOH	0	0.004	-0.007	38.561	0.000	0.000	0.000	0.000	0.000	0.000
523	B	829	HOH	0	0.006	-0.001	32.474	0.001	0.001	0.000	0.000	0.000	0.000
524	B	830	HOH	0	0.000	-0.005	35.495	0.000	0.000	0.000	0.000	0.000	0.000
525	B	831	HOH	0	0.000	0.000	38.252	0.000	0.000	0.000	0.000	0.000	0.000
526	B	832	HOH	0	0.012	0.015	21.017	0.009	0.009	0.000	0.000	0.000	0.000
527	B	833	HOH	0	0.026	0.022	41.550	0.002	0.002	0.000	0.000	0.000	0.000
528	B	834	HOH	0	-0.002	-0.008	35.326	0.000	0.000	0.000	0.000	0.000	0.000
529	B	835	HOH	0	0.007	0.000	20.837	-0.010	-0.010	0.000	0.000	0.000	0.000
530	B	836	HOH	0	-0.052	-0.049	10.195	-0.008	-0.008	0.000	0.000	0.000	0.000
531	B	837	HOH	0	0.029	0.020	41.859	-0.001	-0.001	0.000	0.000	0.000	0.000
532	B	838	HOH	0	-0.031	-0.028	40.436	0.000	0.000	0.000	0.000	0.000	0.000
533	B	839	HOH	0	-0.006	-0.009	54.809	0.000	0.000	0.000	0.000	0.000	0.000
534	B	840	HOH	0	-0.045	-0.033	32.900	-0.002	-0.002	0.000	0.000	0.000	0.000
535	B	841	HOH	0	-0.003	-0.006	46.148	0.001	0.001	0.000	0.000	0.000	0.000
536	B	842	HOH	0	-0.034	-0.035	21.721	-0.011	-0.011	0.000	0.000	0.000	0.000
537	B	843	HOH	0	0.006	0.002	26.443	0.003	0.003	0.000	0.000	0.000	0.000
538	B	844	HOH	0	0.042	0.030	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
539	B	845	HOH	0	0.031	0.022	22.442	-0.009	-0.009	0.000	0.000	0.000	0.000
540	B	846	HOH	0	-0.029	-0.026	23.558	0.006	0.006	0.000	0.000	0.000	0.000
541	B	847	HOH	0	-0.015	-0.014	15.366	0.017	0.017	0.000	0.000	0.000	0.000
542	B	848	HOH	0	-0.015	-0.021	56.654	0.000	0.000	0.000	0.000	0.000	0.000
543	B	849	HOH	0	-0.016	-0.026	22.635	0.009	0.009	0.000	0.000	0.000	0.000
544	B	850	HOH	0	-0.016	-0.015	30.386	0.000	0.000	0.000	0.000	0.000	0.000
545	B	851	HOH	0	-0.030	-0.026	38.368	-0.002	-0.002	0.000	0.000	0.000	0.000
546	B	852	HOH	0	-0.003	-0.006	28.233	0.004	0.004	0.000	0.000	0.000	0.000

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