FMO DATABASE

FMODB ID: 6398Z

Calculation Name: 7N89-BD-Xray89

Preferred Name:

Target Type:

Ligand Name: amino group

ligand 3-letter code: NH2

PDB ID: 7N89

Chain ID: BD

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5023489.240289
FMO2-HF: Nuclear repulsion	4889702.505075
FMO2-HF: Total energy	-133786.735214
FMO2-MP2: Total energy	-134162.859246

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(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

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.
-18.253	-26.901	28.414	-12.988	-6.779	-0.04

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.036

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	B	3	PHE	0	0.013	0.004	3.780	-1.220	0.698	-0.020	-1.068	-0.831	0.006
4	B	4	ARG	1	0.918	0.957	6.618	2.330	2.330	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.867	0.942	9.973	0.708	0.708	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.025	0.012	8.518	0.158	0.158	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.042	0.039	13.312	0.136	0.136	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.035	0.015	15.593	-0.101	-0.101	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.019	0.003	16.279	0.021	0.021	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.034	-0.005	18.898	0.033	0.033	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.025	0.029	22.305	0.041	0.041	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.843	0.892	23.404	0.382	0.382	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.022	0.020	25.273	0.031	0.031	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.809	-0.875	24.271	-0.407	-0.407	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.081	-0.041	28.451	0.019	0.019	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.021	0.009	30.894	0.017	0.017	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.046	0.017	30.597	0.010	0.010	0.000	0.000	0.000	0.000
18	B	18	VAL	0	0.005	0.006	33.497	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.015	0.004	37.127	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.018	-0.015	39.380	0.009	0.009	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.015	-0.011	42.145	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.082	-0.031	45.138	0.008	0.008	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.015	0.010	48.156	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.002	-0.006	48.492	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.033	0.005	44.320	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.023	0.013	40.630	0.004	0.004	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.056	-0.022	38.644	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.032	-0.016	34.743	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.010	0.000	36.790	0.008	0.008	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.002	-0.003	31.457	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.027	-0.023	35.252	0.010	0.010	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.005	0.002	32.497	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.768	-0.877	36.513	-0.144	-0.144	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.821	-0.883	39.058	-0.123	-0.123	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.029	-0.011	40.613	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.002	39.013	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.042	-0.026	37.104	0.011	0.011	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.026	0.008	37.897	-0.010	-0.010	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.031	0.017	37.701	0.009	0.009	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.875	0.911	40.395	0.116	0.116	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.007	-0.006	39.531	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.013	0.008	43.113	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.059	-0.030	44.783	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.053	-0.011	47.248	0.007	0.007	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.019	-0.003	48.399	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.074	0.007	48.927	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.910	-0.942	50.192	-0.086	-0.086	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.802	-0.860	50.896	-0.092	-0.092	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.031	-0.017	45.334	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.005	0.031	48.008	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.031	-0.026	50.046	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.033	0.050	48.181	0.004	0.004	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.035	0.031	51.484	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.047	-0.014	45.834	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.820	-0.892	51.067	-0.090	-0.090	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.872	-0.927	53.662	-0.075	-0.075	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.024	-0.023	51.252	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.043	-0.025	49.616	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.010	0.025	52.943	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.883	0.949	56.328	0.081	0.081	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.877	0.968	51.153	0.101	0.101	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.020	0.002	54.688	0.003	0.003	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.038	0.014	51.635	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.043	0.016	51.174	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.004	0.010	52.284	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.025	0.030	46.552	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.023	0.028	45.957	0.003	0.003	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.027	0.009	41.718	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.031	-0.022	41.435	0.009	0.009	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.043	0.026	38.366	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.025	0.013	38.192	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.006	-0.022	38.796	0.008	0.008	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.017	0.010	41.595	0.009	0.009	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.003	0.002	42.784	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.030	0.024	40.834	0.004	0.004	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.937	0.997	45.501	0.098	0.098	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.000	-0.002	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.069	-0.050	48.768	0.006	0.006	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.002	-0.009	49.566	0.005	0.005	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.827	0.901	48.013	0.091	0.091	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.022	0.009	47.494	0.005	0.005	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.006	0.021	46.202	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.029	0.021	41.383	0.005	0.005	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.023	-0.013	42.196	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.024	0.000	41.080	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.002	0.002	38.379	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.036	-0.013	41.671	0.009	0.009	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.882	0.944	41.196	0.120	0.120	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.012	-0.019	43.219	0.009	0.009	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.847	0.925	43.953	0.107	0.107	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.016	0.002	42.622	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.874	-0.955	45.931	-0.114	-0.114	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.014	0.014	42.307	0.003	0.003	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.008	-0.006	41.100	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.032	-0.023	34.415	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.022	0.017	36.874	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.892	0.956	29.445	0.270	0.270	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.040	0.017	31.953	-0.019	-0.019	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.037	-0.004	28.620	0.005	0.005	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.908	0.935	29.151	0.190	0.190	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.048	-0.048	29.013	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.867	0.910	26.973	0.217	0.217	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.029	-0.003	30.677	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.024	0.013	28.458	0.013	0.013	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.821	0.900	31.122	0.134	0.134	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.005	0.006	26.333	0.009	0.009	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.020	0.000	27.917	0.014	0.014	0.000	0.000	0.000	0.000
108	B	108	PRO	0	-0.001	-0.002	27.151	-0.022	-0.022	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.026	0.015	23.920	0.014	0.014	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.018	-0.006	22.193	-0.015	-0.015	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.035	-0.042	18.193	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.009	0.002	21.189	0.019	0.019	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.020	0.012	19.292	-0.055	-0.055	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.013	0.010	21.557	0.050	0.050	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.001	0.009	23.794	-0.040	-0.040	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.046	0.039	25.805	0.036	0.036	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.032	-0.005	28.179	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.032	0.005	30.690	0.006	0.006	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.013	0.011	34.518	0.003	0.003	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.014	0.010	35.400	0.005	0.005	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.059	-0.013	32.776	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.002	-0.026	27.509	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.043	-0.012	28.343	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.032	0.008	24.198	-0.021	-0.021	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.027	-0.011	19.538	0.031	0.031	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.002	0.007	19.521	-0.054	-0.054	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.029	0.017	16.647	0.049	0.049	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.068	-0.019	19.492	0.015	0.015	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.055	0.018	21.045	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.006	0.033	22.833	0.015	0.015	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.712	0.816	22.785	0.256	0.256	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.049	0.029	26.652	0.008	0.008	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.071	-0.016	29.663	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.003	-0.023	31.118	0.005	0.005	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.000	0.002	30.933	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.002	0.002	26.586	-0.009	-0.009	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.913	0.973	22.865	0.330	0.330	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.018	0.019	25.066	-0.036	-0.036	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.004	-0.006	26.176	0.018	0.018	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.025	0.012	27.987	-0.016	-0.016	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.034	0.036	31.375	0.010	0.010	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.085	0.043	34.562	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.026	0.021	37.141	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.004	0.006	32.321	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	ALA	0	-0.011	0.002	33.712	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.034	-0.003	35.274	0.004	0.004	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.052	-0.020	29.765	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.007	0.000	28.443	0.011	0.011	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.038	-0.027	26.018	-0.029	-0.029	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.034	-0.033	21.785	0.028	0.028	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.034	0.002	21.076	-0.071	-0.071	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.043	-0.004	20.020	0.036	0.036	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.853	-0.916	20.331	-0.264	-0.264	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.030	0.005	20.848	0.027	0.027	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.801	-0.894	22.105	-0.231	-0.231	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.039	0.016	24.945	0.010	0.010	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.009	-0.006	24.923	-0.024	-0.024	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.005	-0.008	25.432	0.036	0.036	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.023	-0.002	26.494	-0.025	-0.025	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.023	0.012	26.724	0.009	0.009	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.013	0.015	28.632	0.015	0.015	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.042	0.037	30.524	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.007	-0.004	31.586	0.011	0.011	0.000	0.000	0.000	0.000
164	B	164	HIS	1	0.777	0.890	33.407	0.183	0.183	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.011	0.002	35.923	0.008	0.008	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.739	-0.822	34.077	-0.219	-0.219	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.006	0.001	35.343	0.015	0.015	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.020	0.003	36.417	-0.008	-0.008	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.049	-0.029	34.431	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.026	0.029	32.956	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.023	0.012	30.053	-0.021	-0.021	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.046	-0.035	30.333	0.004	0.004	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.044	0.015	32.049	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.013	-0.010	33.867	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.065	-0.025	34.690	0.009	0.009	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.717	-0.824	33.329	-0.166	-0.166	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.000	-0.008	31.849	0.004	0.004	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.907	-0.911	35.484	-0.126	-0.126	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.006	0.003	37.966	0.010	0.010	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.020	-0.020	38.499	0.008	0.008	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.031	-0.007	37.139	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.040	0.007	31.172	0.010	0.010	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.073	0.032	35.018	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.038	0.000	36.724	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.019	0.011	35.032	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.022	0.023	40.406	0.001	0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.701	-0.803	41.750	-0.128	-0.128	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.829	0.908	43.080	0.101	0.101	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.049	0.052	43.895	-0.010	-0.010	0.000	0.000	0.000	0.000
190	B	190	THR	0	0.025	0.002	45.307	0.003	0.003	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.013	0.005	44.306	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.016	0.024	41.298	0.004	0.004	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.034	0.020	39.727	-0.006	-0.006	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.020	0.024	34.651	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.021	0.006	36.181	0.006	0.006	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.018	-0.002	32.684	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.798	-0.861	27.924	-0.207	-0.207	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.013	-0.016	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.013	-0.009	23.045	-0.010	-0.010	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.043	-0.016	22.262	0.025	0.025	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.027	-0.022	21.716	-0.019	-0.019	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.021	0.005	20.543	0.010	0.010	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.004	0.001	18.196	0.027	0.027	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.002	0.022	16.780	-0.031	-0.031	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.004	0.001	16.517	0.015	0.015	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.029	0.019	14.802	0.050	0.050	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.034	-0.022	12.230	0.088	0.088	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.019	0.002	11.737	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.015	-0.034	12.387	0.111	0.111	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.019	0.012	8.349	0.213	0.213	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.004	0.000	7.366	0.127	0.127	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.005	0.017	8.158	0.390	0.390	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.028	0.004	5.299	0.554	0.554	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.054	-0.034	2.816	-2.329	-0.600	0.454	-0.993	-1.189	-0.009
215	B	215	GLY	0	0.000	0.008	4.708	0.236	0.312	-0.001	-0.004	-0.071	0.000
216	B	216	ASP	-1	-0.823	-0.907	7.105	-0.024	-0.024	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.870	0.889	9.425	-1.327	-1.327	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.026	-0.007	12.745	-0.057	-0.057	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.018	0.015	12.395	-0.040	-0.040	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.019	0.009	14.483	-0.032	-0.032	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.036	0.021	18.078	0.019	0.019	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.902	0.934	21.755	-0.358	-0.358	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.030	0.003	24.220	-0.009	-0.009	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.055	0.005	24.872	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.038	-0.019	26.377	-0.017	-0.017	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.004	-0.010	28.675	0.002	0.002	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.073	0.018	27.834	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.053	-0.025	30.247	-0.016	-0.016	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.809	-0.886	31.911	0.056	0.056	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.014	0.003	24.571	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.035	0.015	29.509	-0.015	-0.015	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.011	0.005	31.168	-0.010	-0.010	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.016	-0.001	29.134	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.005	-0.001	28.005	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.001	-0.004	29.489	-0.013	-0.013	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.876	0.954	32.619	0.004	0.004	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.070	-0.050	28.536	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.034	-0.011	29.156	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.061	0.030	22.006	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.789	-0.808	26.980	-0.103	-0.103	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.009	0.021	27.665	0.007	0.007	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.011	0.005	23.798	-0.009	-0.009	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.023	-0.002	27.907	0.010	0.010	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.021	-0.005	27.770	0.007	0.007	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.785	-0.863	27.707	-0.017	-0.017	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.002	0.004	23.977	0.006	0.006	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.011	0.000	23.035	0.004	0.004	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.741	-0.832	23.192	0.054	0.054	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.017	0.011	20.518	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.011	0.006	17.602	-0.012	-0.012	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.033	0.029	18.544	0.043	0.043	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.003	-0.006	16.778	0.050	0.050	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.027	0.023	12.103	0.069	0.069	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.045	-0.035	14.724	0.103	0.103	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.021	-0.021	17.282	0.065	0.065	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.016	0.010	9.572	-0.129	-0.129	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.012	-0.012	11.329	0.144	0.144	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.031	0.035	13.839	0.087	0.087	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.037	0.002	14.709	-0.022	-0.022	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.047	0.046	18.250	-0.039	-0.039	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.044	0.014	20.200	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.011	-0.005	21.573	-0.015	-0.015	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.774	-0.846	21.596	0.250	0.250	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.025	0.003	14.867	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.055	-0.026	20.063	-0.036	-0.036	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.002	0.006	23.065	-0.021	-0.021	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.003	-0.001	19.396	0.008	0.008	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.006	-0.005	20.293	-0.017	-0.017	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.865	0.922	21.787	-0.097	-0.097	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.881	-0.937	23.365	0.100	0.100	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.003	0.002	18.179	-0.012	-0.012	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.046	-0.005	22.721	-0.022	-0.022	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.016	-0.005	25.597	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.085	-0.052	25.408	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.010	0.026	24.258	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.009	-0.006	17.658	0.022	0.022	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.023	-0.010	20.271	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.012	0.009	21.439	0.012	0.012	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.829	0.913	15.147	-0.276	-0.276	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.009	-0.004	13.808	-0.010	-0.010	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.018	-0.006	11.980	0.101	0.101	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.003	0.013	6.920	-0.130	-0.130	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.023	-0.005	9.598	-0.212	-0.212	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.038	-0.014	11.696	0.004	0.004	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.048	0.012	14.788	0.077	0.077	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.036	-0.010	17.754	0.049	0.049	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.003	-0.005	17.387	-0.041	-0.041	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.801	-0.870	14.741	-0.565	-0.565	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.718	-0.821	17.151	-0.249	-0.249	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.735	-0.857	17.850	-0.385	-0.385	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.013	-0.006	11.994	-0.096	-0.096	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.007	0.004	15.784	0.078	0.078	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.047	-0.005	15.274	-0.059	-0.059	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.010	0.012	14.767	-0.022	-0.022	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.722	-0.793	13.955	-0.615	-0.615	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.022	0.013	9.643	-0.201	-0.201	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.044	0.026	9.923	-0.128	-0.128	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.854	0.937	10.819	0.719	0.719	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.001	-0.018	7.078	-0.703	-0.703	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.043	-0.021	5.894	-0.783	-0.783	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.036	-0.028	6.960	0.565	0.565	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.009	0.016	8.438	0.105	0.105	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.025	-0.007	9.284	0.164	0.164	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.030	-0.012	12.911	-0.086	-0.086	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.027	-0.026	14.947	0.061	0.061	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.871	-0.910	18.507	-0.369	-0.369	0.000	0.000	0.000	0.000
307	D	1	ACE	0	0.023	0.002	43.297	0.000	0.000	0.000	0.000	0.000	0.000
308	D	2	SER	0	-0.029	-0.021	43.858	0.004	0.004	0.000	0.000	0.000	0.000
309	D	3	ALA	0	0.003	0.006	40.275	-0.007	-0.007	0.000	0.000	0.000	0.000
310	D	4	VAL	0	-0.009	0.002	39.479	0.008	0.008	0.000	0.000	0.000	0.000
311	D	5	LEU	0	0.044	-0.004	39.207	-0.010	-0.010	0.000	0.000	0.000	0.000
312	D	6	GLN	0	0.020	0.025	34.580	-0.003	-0.003	0.000	0.000	0.000	0.000
313	D	7	SER	0	-0.025	-0.016	37.888	-0.009	-0.009	0.000	0.000	0.000	0.000
314	D	8	GLY	0	0.003	-0.003	40.557	-0.003	-0.003	0.000	0.000	0.000	0.000
315	D	9	PHE	0	-0.027	-0.021	41.451	0.008	0.008	0.000	0.000	0.000	0.000
316	D	10	NHE	0	0.028	0.033	43.870	-0.007	-0.007	0.000	0.000	0.000	0.000
317	B	401	HOH	0	-0.015	-0.021	16.231	-0.038	-0.038	0.000	0.000	0.000	0.000
318	B	402	HOH	0	-0.040	-0.041	29.528	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	403	HOH	0	-0.003	0.004	38.490	0.001	0.001	0.000	0.000	0.000	0.000
320	B	404	HOH	0	-0.047	-0.047	37.412	0.004	0.004	0.000	0.000	0.000	0.000
321	B	405	HOH	0	-0.038	-0.028	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	406	HOH	0	-0.017	-0.028	26.752	0.002	0.002	0.000	0.000	0.000	0.000
323	B	407	HOH	0	-0.019	-0.011	12.811	0.045	0.045	0.000	0.000	0.000	0.000
324	B	408	HOH	0	-0.012	-0.007	15.656	0.035	0.035	0.000	0.000	0.000	0.000
325	B	409	HOH	0	-0.021	-0.023	29.351	0.001	0.001	0.000	0.000	0.000	0.000
326	B	410	HOH	0	-0.006	-0.023	54.236	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	411	HOH	0	-0.009	-0.016	13.253	0.051	0.051	0.000	0.000	0.000	0.000
328	B	412	HOH	0	-0.006	-0.007	50.096	0.000	0.000	0.000	0.000	0.000	0.000
329	B	413	HOH	0	-0.035	-0.031	13.114	-0.045	-0.045	0.000	0.000	0.000	0.000
330	B	414	HOH	0	-0.021	-0.042	16.227	-0.028	-0.028	0.000	0.000	0.000	0.000
331	B	415	HOH	0	-0.029	-0.027	20.783	0.005	0.005	0.000	0.000	0.000	0.000
332	B	416	HOH	0	-0.032	-0.034	14.896	-0.049	-0.049	0.000	0.000	0.000	0.000
333	B	417	HOH	0	-0.001	-0.009	18.152	0.021	0.021	0.000	0.000	0.000	0.000
334	B	418	HOH	0	-0.043	-0.042	42.408	0.001	0.001	0.000	0.000	0.000	0.000
335	B	419	HOH	0	-0.053	-0.036	29.910	0.003	0.003	0.000	0.000	0.000	0.000
336	B	420	HOH	0	0.002	-0.012	45.832	0.002	0.002	0.000	0.000	0.000	0.000
337	B	421	HOH	0	-0.013	-0.023	47.216	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	422	HOH	0	-0.016	-0.018	49.330	0.000	0.000	0.000	0.000	0.000	0.000
339	B	423	HOH	0	-0.010	-0.012	8.725	-0.207	-0.207	0.000	0.000	0.000	0.000
340	B	424	HOH	0	-0.009	-0.024	29.021	0.006	0.006	0.000	0.000	0.000	0.000
341	B	425	HOH	0	0.022	0.008	38.932	0.002	0.002	0.000	0.000	0.000	0.000
342	B	426	HOH	0	-0.021	-0.020	20.990	0.011	0.011	0.000	0.000	0.000	0.000
343	B	427	HOH	0	-0.036	-0.032	20.250	-0.009	-0.009	0.000	0.000	0.000	0.000
344	B	428	HOH	0	-0.011	-0.018	54.057	0.000	0.000	0.000	0.000	0.000	0.000
345	B	429	HOH	0	-0.031	-0.029	46.351	0.001	0.001	0.000	0.000	0.000	0.000
346	B	430	HOH	0	0.016	-0.002	10.985	-0.019	-0.019	0.000	0.000	0.000	0.000
347	B	431	HOH	0	0.020	0.012	23.416	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	432	HOH	0	-0.018	-0.022	37.508	-0.005	-0.005	0.000	0.000	0.000	0.000
349	B	433	HOH	0	-0.008	-0.011	28.934	0.001	0.001	0.000	0.000	0.000	0.000
350	B	434	HOH	0	-0.019	-0.039	31.642	0.002	0.002	0.000	0.000	0.000	0.000
351	B	435	HOH	0	-0.031	-0.038	21.589	0.012	0.012	0.000	0.000	0.000	0.000
352	B	436	HOH	0	-0.021	-0.018	28.565	-0.005	-0.005	0.000	0.000	0.000	0.000
353	B	437	HOH	0	0.000	-0.012	16.935	0.020	0.020	0.000	0.000	0.000	0.000
354	B	438	HOH	0	0.004	-0.010	37.429	0.000	0.000	0.000	0.000	0.000	0.000
355	B	439	HOH	0	-0.004	-0.007	31.716	0.000	0.000	0.000	0.000	0.000	0.000
356	B	440	HOH	0	-0.004	-0.007	35.658	0.001	0.001	0.000	0.000	0.000	0.000
357	B	441	HOH	0	-0.018	-0.008	12.134	-0.109	-0.109	0.000	0.000	0.000	0.000
358	B	442	HOH	0	-0.035	-0.048	23.759	0.004	0.004	0.000	0.000	0.000	0.000
359	B	443	HOH	0	-0.008	-0.013	53.210	0.000	0.000	0.000	0.000	0.000	0.000
360	B	444	HOH	0	0.000	-0.007	51.149	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	445	HOH	0	-0.025	-0.035	42.096	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	446	HOH	0	-0.011	-0.009	18.955	-0.032	-0.032	0.000	0.000	0.000	0.000
363	B	447	HOH	0	-0.049	-0.048	29.040	-0.006	-0.006	0.000	0.000	0.000	0.000
364	B	448	HOH	0	-0.014	-0.013	54.482	-0.001	-0.001	0.000	0.000	0.000	0.000
365	B	449	HOH	0	-0.008	-0.018	29.905	0.007	0.007	0.000	0.000	0.000	0.000
366	B	450	HOH	0	0.000	-0.020	32.412	-0.002	-0.002	0.000	0.000	0.000	0.000
367	B	451	HOH	0	-0.020	-0.024	38.873	-0.002	-0.002	0.000	0.000	0.000	0.000
368	B	452	HOH	0	-0.057	-0.046	40.202	0.002	0.002	0.000	0.000	0.000	0.000
369	B	453	HOH	0	-0.038	-0.033	28.714	-0.006	-0.006	0.000	0.000	0.000	0.000
370	B	454	HOH	0	0.004	-0.003	24.016	0.001	0.001	0.000	0.000	0.000	0.000
371	B	455	HOH	0	-0.023	-0.031	33.406	-0.003	-0.003	0.000	0.000	0.000	0.000
372	B	456	HOH	0	-0.033	-0.029	10.411	-0.082	-0.082	0.000	0.000	0.000	0.000
373	B	457	HOH	0	-0.016	-0.019	15.758	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	458	HOH	0	-0.037	-0.032	29.228	0.004	0.004	0.000	0.000	0.000	0.000
375	B	459	HOH	0	-0.031	-0.031	32.347	0.003	0.003	0.000	0.000	0.000	0.000
376	B	460	HOH	0	-0.035	-0.031	51.123	0.000	0.000	0.000	0.000	0.000	0.000
377	B	461	HOH	0	-0.060	-0.045	27.645	0.006	0.006	0.000	0.000	0.000	0.000
378	B	462	HOH	0	-0.014	-0.002	14.189	-0.057	-0.057	0.000	0.000	0.000	0.000
379	B	463	HOH	0	-0.021	-0.019	2.806	-2.816	-1.343	0.829	-1.143	-1.159	-0.014
380	B	464	HOH	0	-0.046	-0.033	38.815	0.002	0.002	0.000	0.000	0.000	0.000
381	B	465	HOH	0	-0.032	-0.024	49.945	0.000	0.000	0.000	0.000	0.000	0.000
382	B	466	HOH	0	-0.033	-0.039	51.186	-0.001	-0.001	0.000	0.000	0.000	0.000
383	B	467	HOH	0	0.008	-0.007	43.827	0.001	0.001	0.000	0.000	0.000	0.000
384	B	468	HOH	0	-0.003	-0.010	38.861	-0.002	-0.002	0.000	0.000	0.000	0.000
385	B	469	HOH	0	-0.046	-0.035	42.607	0.001	0.001	0.000	0.000	0.000	0.000
386	B	470	HOH	0	-0.003	0.001	34.606	-0.004	-0.004	0.000	0.000	0.000	0.000
387	B	471	HOH	0	-0.010	-0.002	17.709	0.027	0.027	0.000	0.000	0.000	0.000
388	B	472	HOH	0	0.021	0.015	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
389	B	473	HOH	0	0.028	0.008	36.187	-0.004	-0.004	0.000	0.000	0.000	0.000
390	B	474	HOH	0	-0.033	-0.030	31.457	0.002	0.002	0.000	0.000	0.000	0.000
391	B	475	HOH	0	0.006	-0.004	32.290	0.005	0.005	0.000	0.000	0.000	0.000
392	B	476	HOH	0	-0.015	-0.014	33.958	-0.003	-0.003	0.000	0.000	0.000	0.000
393	B	477	HOH	0	-0.060	-0.046	37.582	0.002	0.002	0.000	0.000	0.000	0.000
394	B	478	HOH	0	-0.028	-0.027	31.481	0.003	0.003	0.000	0.000	0.000	0.000
395	B	479	HOH	0	-0.019	-0.013	28.654	-0.004	-0.004	0.000	0.000	0.000	0.000
396	B	480	HOH	0	0.028	0.015	22.129	0.000	0.000	0.000	0.000	0.000	0.000
397	B	481	HOH	0	0.007	-0.004	21.983	-0.010	-0.010	0.000	0.000	0.000	0.000
398	B	482	HOH	0	-0.033	-0.022	26.134	-0.005	-0.005	0.000	0.000	0.000	0.000
399	B	483	HOH	0	0.006	0.000	41.699	-0.003	-0.003	0.000	0.000	0.000	0.000
400	B	484	HOH	0	-0.024	-0.023	52.443	0.000	0.000	0.000	0.000	0.000	0.000
401	B	485	HOH	0	0.003	0.000	22.936	0.013	0.013	0.000	0.000	0.000	0.000
402	B	486	HOH	0	-0.036	-0.027	5.531	0.077	0.077	0.000	0.000	0.000	0.000
403	B	487	HOH	0	-0.001	-0.004	21.450	0.016	0.016	0.000	0.000	0.000	0.000
404	B	488	HOH	0	0.015	0.013	32.304	-0.004	-0.004	0.000	0.000	0.000	0.000
405	B	489	HOH	0	-0.009	-0.007	27.151	-0.009	-0.009	0.000	0.000	0.000	0.000
406	B	490	HOH	0	-0.012	-0.012	16.310	0.046	0.046	0.000	0.000	0.000	0.000
407	B	491	HOH	0	0.026	-0.036	1.754	-12.737	-26.581	27.152	-9.780	-3.529	-0.023
408	B	492	HOH	0	-0.011	-0.016	50.821	-0.001	-0.001	0.000	0.000	0.000	0.000
409	B	493	HOH	0	0.053	0.024	13.019	-0.092	-0.092	0.000	0.000	0.000	0.000
410	B	494	HOH	0	0.036	0.023	35.508	-0.001	-0.001	0.000	0.000	0.000	0.000
411	B	495	HOH	0	-0.018	-0.017	21.889	0.015	0.015	0.000	0.000	0.000	0.000
412	B	496	HOH	0	0.010	-0.002	31.726	0.002	0.002	0.000	0.000	0.000	0.000
413	B	497	HOH	0	0.007	0.001	15.549	-0.035	-0.035	0.000	0.000	0.000	0.000
414	B	498	HOH	0	0.032	0.010	42.055	0.000	0.000	0.000	0.000	0.000	0.000
415	B	499	HOH	0	-0.021	-0.016	32.148	0.002	0.002	0.000	0.000	0.000	0.000
416	B	500	HOH	0	0.029	0.014	19.616	-0.012	-0.012	0.000	0.000	0.000	0.000
417	B	501	HOH	0	-0.034	-0.030	7.258	0.247	0.247	0.000	0.000	0.000	0.000
418	B	502	HOH	0	-0.007	-0.009	27.516	0.002	0.002	0.000	0.000	0.000	0.000
419	B	503	HOH	0	-0.004	-0.009	20.486	0.021	0.021	0.000	0.000	0.000	0.000
420	B	504	HOH	0	-0.016	-0.009	11.818	-0.014	-0.014	0.000	0.000	0.000	0.000
421	B	505	HOH	0	-0.047	-0.035	18.726	-0.002	-0.002	0.000	0.000	0.000	0.000
422	B	506	HOH	0	-0.050	-0.041	27.264	0.010	0.010	0.000	0.000	0.000	0.000
423	B	507	HOH	0	0.002	-0.009	25.022	-0.003	-0.003	0.000	0.000	0.000	0.000
424	B	508	HOH	0	-0.044	-0.033	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
425	B	509	HOH	0	0.017	0.012	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	510	HOH	0	0.047	0.032	33.950	0.001	0.001	0.000	0.000	0.000	0.000
427	B	511	HOH	0	0.010	0.013	19.615	0.000	0.000	0.000	0.000	0.000	0.000
428	B	512	HOH	0	-0.024	-0.022	39.144	0.003	0.003	0.000	0.000	0.000	0.000
429	B	513	HOH	0	-0.018	-0.008	56.190	0.000	0.000	0.000	0.000	0.000	0.000
430	B	514	HOH	0	-0.009	-0.005	24.201	0.001	0.001	0.000	0.000	0.000	0.000
431	B	515	HOH	0	-0.011	-0.014	53.351	-0.001	-0.001	0.000	0.000	0.000	0.000
432	B	516	HOH	0	-0.014	-0.019	34.987	-0.006	-0.006	0.000	0.000	0.000	0.000
433	B	517	HOH	0	0.011	0.010	13.296	-0.059	-0.059	0.000	0.000	0.000	0.000
434	B	518	HOH	0	-0.023	-0.020	32.285	0.002	0.002	0.000	0.000	0.000	0.000
435	B	519	HOH	0	-0.028	-0.022	49.425	-0.002	-0.002	0.000	0.000	0.000	0.000
436	B	520	HOH	0	-0.025	-0.015	37.135	0.000	0.000	0.000	0.000	0.000	0.000
437	D	101	HOH	0	-0.021	-0.018	40.696	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )