FMO DATABASE

FMODB ID: 7J17K

Calculation Name: 7AMJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (3~{s})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

ligand 3-letter code: RMZ

PDB ID: 7AMJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	378
LigandResidueName	RMZ
LigandFragmentNumber	378
LigandCharge	RMZ=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4669666.479191
FMO2-HF: Nuclear repulsion	4541491.368308
FMO2-HF: Total energy	-128175.110883
FMO2-MP2: Total energy	-128535.470126

3D Structure

Snapshot

Ligand structure

RMZ

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.
-165.990	-144.432	19.693	-12.842	-28.410	0.050

Interactive mode: IFIE and PIEDA for fragment #378(A:409:RMZ )

Summations of interaction energy for fragment #378(A:409:RMZ )

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.
-165.99	-144.432	19.693	-12.842	-28.41	-0.05

Interaction energy analysis for fragmet #378(A:409:RMZ )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.951 / q_NPA : 0.976

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	A	1	SER	0	-0.017	-0.006	6.549	0.608	0.608	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.034	-0.014	7.362	2.327	2.327	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.003	6.614	-2.366	-2.366	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.956	0.965	10.129	19.962	19.962	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.908	0.966	12.355	14.753	14.753	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.006	11.057	0.253	0.253	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.023	14.598	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.011	13.739	-0.933	-0.933	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.009	15.664	0.852	0.852	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.018	-0.021	18.900	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.040	22.350	0.537	0.537	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.867	0.934	19.330	16.146	16.146	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.063	0.039	23.401	0.483	0.483	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.843	-0.905	25.232	-11.654	-11.654	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.021	28.167	0.439	0.439	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.053	-0.028	28.405	0.286	0.286	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.023	29.799	0.115	0.115	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.007	32.507	0.149	0.149	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.010	36.295	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.008	38.676	0.143	0.143	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.004	41.146	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.052	-0.009	44.492	0.142	0.142	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.001	0.003	46.996	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.021	49.039	0.030	0.030	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.010	0.020	43.129	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.026	0.014	40.889	0.051	0.051	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.020	37.799	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.022	34.096	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.008	35.484	0.096	0.096	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.007	28.978	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.001	-0.009	33.004	0.146	0.146	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.003	28.984	-0.326	-0.326	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.729	-0.824	32.988	-9.143	-9.143	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.839	-0.883	35.261	-7.717	-7.717	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	0.002	36.567	0.285	0.285	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	-0.005	36.127	-0.280	-0.280	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.046	-0.027	33.858	0.249	0.249	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.002	35.441	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.020	35.592	0.096	0.096	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.835	0.896	37.977	7.229	7.229	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.047	-0.042	38.381	0.279	0.279	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.006	41.318	0.111	0.111	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.071	-0.046	43.040	0.155	0.155	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.015	45.407	0.186	0.186	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.001	-0.010	46.829	-0.124	-0.124	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.006	47.029	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.885	-0.938	48.063	-6.030	-6.030	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.897	48.897	-6.034	-6.034	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.003	0.000	42.267	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.019	0.010	46.194	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.087	-0.060	48.442	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.006	0.036	45.886	0.123	0.123	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.004	-0.014	48.555	-0.150	-0.150	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.026	43.435	0.072	0.072	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.826	-0.902	47.090	-6.420	-6.420	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.837	-0.904	49.786	-5.579	-5.579	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.049	-0.036	48.942	0.064	0.064	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.030	-0.019	46.513	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	0.010	50.102	0.037	0.037	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.938	53.359	5.508	5.508	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.885	0.970	49.002	6.191	6.191	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.004	51.730	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.052	0.035	48.597	-0.138	-0.138	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.018	0.031	48.659	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.020	50.388	0.058	0.058	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.028	0.022	44.576	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.018	46.033	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.024	40.167	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.023	-0.009	41.272	0.214	0.214	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.029	37.683	-0.228	-0.228	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.008	38.055	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.010	38.957	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.026	-0.006	41.808	0.217	0.217	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.012	-0.001	42.492	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.002	39.159	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.975	43.898	6.473	6.473	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.003	0.006	44.093	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.045	45.610	0.201	0.201	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.016	46.369	0.118	0.118	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.026	0.000	44.357	-0.127	-0.127	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	0.016	42.958	0.106	0.106	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.008	0.012	42.343	-0.173	-0.173	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.033	0.028	36.037	0.093	0.093	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.029	-0.005	36.878	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.005	0.009	37.408	0.244	0.244	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.011	34.716	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.019	38.177	0.201	0.201	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.947	37.114	7.772	7.772	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.023	39.872	0.256	0.256	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.868	0.937	40.709	7.068	7.068	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.028	0.005	40.110	0.202	0.202	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.931	42.849	-6.965	-6.965	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.016	40.192	0.026	0.026	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	-0.005	37.095	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.001	32.441	0.098	0.098	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.001	0.000	34.385	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.932	30.396	9.288	9.288	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.035	0.037	29.549	-0.373	-0.373	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.004	24.892	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.913	23.260	13.141	13.141	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.043	24.404	-0.551	-0.551	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.911	0.932	21.020	13.349	13.349	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.014	25.650	-0.217	-0.217	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.008	22.070	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.899	25.279	9.470	9.470	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.023	21.128	-0.186	-0.186	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.013	20.848	0.623	0.623	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.007	21.463	-0.429	-0.429	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.007	18.894	-0.176	-0.176	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.056	-0.012	15.088	-1.213	-1.213	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.004	-0.025	14.524	0.592	0.592	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.009	17.749	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.022	17.814	-0.232	-0.232	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.008	20.012	0.423	0.423	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.011	23.720	-0.265	-0.265	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.038	25.742	0.427	0.427	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	-0.003	28.741	-0.160	-0.160	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	0.014	31.859	0.204	0.204	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.006	35.570	0.080	0.080	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.018	35.303	0.089	0.089	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.018	33.970	-0.164	-0.164	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.022	28.518	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.023	29.962	0.159	0.159	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.003	26.501	-0.080	-0.080	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.012	21.040	0.142	0.142	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.004	20.813	-0.288	-0.288	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	-0.006	15.009	0.565	0.565	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.004	19.209	0.500	0.500	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.014	18.720	-0.719	-0.719	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.028	20.426	0.662	0.662	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.719	0.810	20.624	11.539	11.539	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.016	22.542	0.171	0.171	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.035	0.015	25.004	0.037	0.037	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.017	27.006	0.330	0.330	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.014	28.075	0.147	0.147	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.010	25.079	-0.414	-0.414	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.928	23.799	11.433	11.433	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.007	24.989	-0.470	-0.470	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.023	26.964	0.230	0.230	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.018	27.782	-0.189	-0.189	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.067	0.049	32.228	0.221	0.221	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.032	35.773	-0.149	-0.149	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.025	0.021	38.284	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.007	-0.005	32.550	-0.137	-0.137	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	-0.002	33.235	-0.231	-0.231	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.013	33.837	0.125	0.125	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.022	29.189	-0.192	-0.192	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.000	-0.009	26.502	0.055	0.055	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.027	23.917	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.037	20.035	0.253	0.253	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.025	0.000	16.438	-1.277	-1.277	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.013	16.563	0.877	0.877	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.922	-0.951	14.487	-19.716	-19.716	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.034	0.005	14.842	1.245	1.245	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.814	-0.903	16.142	-13.889	-13.889	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.004	0.025	19.394	1.168	1.168	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.004	19.894	-0.686	-0.686	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	-0.003	20.441	0.749	0.749	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.051	0.018	22.062	-0.383	-0.383	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.015	22.726	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.027	0.016	24.984	0.246	0.246	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.041	27.134	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.020	30.310	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.001	-0.002	31.712	0.413	0.413	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.012	0.020	34.500	0.283	0.283	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.866	-0.921	34.171	-8.799	-8.799	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.009	0.006	34.158	0.292	0.292	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	-0.007	36.780	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.026	34.723	0.058	0.058	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.026	34.115	-0.142	-0.142	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.004	29.851	-0.274	-0.274	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.027	29.523	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.031	0.011	30.385	-0.176	-0.176	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.002	31.413	0.129	0.129	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	0.002	31.847	0.063	0.063	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.831	28.921	-9.663	-9.663	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.000	-0.006	27.998	0.294	0.294	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.898	-0.901	31.147	-8.722	-8.722	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.008	33.358	0.295	0.295	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.028	33.440	0.431	0.431	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	-0.001	32.672	-0.329	-0.329	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.022	26.494	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.012	30.683	0.104	0.104	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.011	32.038	0.096	0.096	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	0.000	31.719	0.224	0.224	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.022	36.588	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.802	39.203	-7.388	-7.388	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.942	0.981	40.593	6.724	6.724	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.010	-0.002	42.387	-0.213	-0.213	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.017	-0.006	42.903	0.260	0.260	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.019	-0.003	42.785	-0.156	-0.156	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	-0.004	38.657	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	0.009	37.601	-0.125	-0.125	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.017	32.020	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.002	32.701	0.154	0.154	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.008	28.926	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.879	25.726	-10.733	-10.733	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.040	24.597	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.024	-0.014	19.403	-0.286	-0.286	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	-0.004	16.780	0.133	0.133	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.023	16.728	-0.667	-0.667	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.007	12.590	-0.528	-0.528	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.000	-0.008	12.217	-1.170	-1.170	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.021	12.218	-0.813	-0.813	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.004	11.569	-0.635	-0.635	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.018	8.107	-0.762	-0.762	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.021	7.689	-1.163	-1.163	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.019	0.008	9.932	-0.811	-0.811	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.033	5.216	-0.420	-0.420	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.019	0.010	5.464	-2.007	-2.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.006	-0.004	6.534	-2.409	-2.409	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.025	-0.009	8.044	-0.705	-0.705	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.083	-0.038	2.240	-3.010	-2.008	2.244	-0.765	-2.480	0.007
214	A	214	ASN	0	-0.061	-0.042	5.934	-4.278	-4.278	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.018	8.564	1.615	1.615	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.847	-0.909	11.293	-16.542	-16.542	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.921	0.928	10.893	21.018	21.018	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.049	-0.035	14.454	0.890	0.890	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.004	11.805	0.757	0.757	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	0.006	12.197	0.281	0.281	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	0.009	16.289	0.407	0.407	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.956	18.622	11.228	11.228	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	0.005	20.338	0.389	0.389	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	-0.009	18.389	-0.419	-0.419	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.024	-0.030	19.422	0.428	0.428	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	0.005	20.944	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.044	0.022	18.099	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.006	21.641	-0.066	-0.066	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.800	-0.869	24.660	-9.720	-9.720	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.015	19.160	0.061	0.061	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	-0.002	22.135	-0.177	-0.177	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	0.001	24.211	0.217	0.217	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.023	-0.009	24.084	0.218	0.218	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.002	22.284	0.039	0.039	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.006	24.022	0.170	0.170	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.910	0.974	27.408	8.784	8.784	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.081	-0.063	24.910	0.249	0.249	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.003	25.712	-0.135	-0.135	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.007	18.488	-0.246	-0.246	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.895	20.674	-10.227	-10.227	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	0.002	21.447	-0.277	-0.277	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.011	15.525	-0.313	-0.313	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.043	0.002	18.734	0.328	0.328	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.028	-0.012	15.972	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.856	-0.919	16.041	-12.564	-12.564	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.004	14.464	-0.707	-0.707	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	-0.003	12.687	-0.785	-0.785	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.903	11.520	-14.879	-14.879	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.031	-0.005	10.304	-1.202	-1.202	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	0.004	8.127	-1.505	-1.505	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.034	7.300	-0.427	-0.427	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.027	3.440	-1.288	-0.894	0.013	-0.085	-0.322	0.000
253	A	253	LEU	0	0.020	0.016	2.430	-5.977	-3.424	2.439	-1.817	-3.175	0.004
254	A	254	SER	0	-0.048	-0.030	4.161	-0.486	-0.289	0.000	-0.020	-0.177	0.000
255	A	255	ALA	0	-0.018	-0.015	5.156	-0.055	-0.055	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.084	-0.036	2.490	-18.399	-13.449	3.522	-2.629	-5.843	-0.001
257	A	257	THR	0	-0.032	-0.034	4.463	-2.190	-1.833	0.000	-0.034	-0.323	0.000
258	A	258	GLY	0	-0.006	0.011	6.742	0.608	0.608	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.003	9.031	1.369	1.369	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.045	10.175	-0.348	-0.348	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.025	10.399	0.286	0.286	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.012	12.665	0.299	0.299	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.745	-0.825	14.482	-13.339	-13.339	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.011	9.378	0.412	0.412	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.028	13.764	0.298	0.298	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.035	0.033	16.541	0.477	0.477	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.013	15.399	0.266	0.266	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	-0.004	15.845	0.257	0.257	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.861	0.940	17.804	10.385	10.385	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.823	-0.901	20.893	-10.056	-10.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	0.003	17.028	0.302	0.302	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.035	-0.004	21.029	0.298	0.298	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.043	-0.012	23.345	0.500	0.500	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.046	24.712	0.625	0.625	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.005	0.014	24.722	0.200	0.200	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.007	0.000	18.724	-0.224	-0.224	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.049	-0.024	23.534	-0.422	-0.422	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.041	0.024	26.180	0.063	0.063	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.966	21.394	11.501	11.501	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.013	19.235	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.007	13.749	-0.252	-0.252	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	0.011	9.561	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	0.006	14.094	0.126	0.126	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.028	17.152	0.436	0.436	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.003	-0.010	18.766	-0.085	-0.085	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.013	19.661	0.533	0.533	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.017	17.305	-0.721	-0.721	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.769	-0.818	14.799	-14.024	-14.024	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.827	15.239	-13.328	-13.328	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.875	16.302	-12.789	-12.789	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.002	10.646	-0.584	-0.584	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.008	-0.002	11.924	0.039	0.039	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.006	8.105	-1.409	-1.409	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.009	-0.004	7.193	-1.821	-1.821	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.713	-0.784	8.055	-21.739	-21.739	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.015	4.280	-2.966	-2.701	0.000	-0.038	-0.228	0.000
297	A	297	VAL	0	0.034	0.023	3.316	-8.382	-5.440	0.470	-0.798	-2.614	0.007
298	A	298	ARG	1	0.897	0.951	3.373	11.294	12.482	0.029	-0.518	-0.699	-0.004
299	A	299	GLN	0	0.003	-0.024	5.711	-3.631	-3.631	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.044	-0.018	2.211	-0.959	-0.196	3.781	-1.209	-3.336	0.000
301	A	301	SER	0	-0.087	-0.065	2.191	-44.474	-37.609	7.111	-5.505	-8.471	-0.061
302	A	302	GLY	0	-0.026	0.005	3.103	0.784	0.866	0.084	0.576	-0.742	-0.002
303	A	303	VAL	0	-0.045	-0.020	6.381	2.620	2.620	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.005	-0.003	8.747	0.871	0.871	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.911	-0.940	11.617	-17.753	-17.753	0.000	0.000	0.000	0.000
306	A	509	HOH	0	-0.003	-0.027	17.652	-0.238	-0.238	0.000	0.000	0.000	0.000
307	A	510	HOH	0	0.028	0.014	21.294	0.042	0.042	0.000	0.000	0.000	0.000
308	A	518	HOH	0	-0.050	-0.044	31.823	0.059	0.059	0.000	0.000	0.000	0.000
309	A	533	HOH	0	-0.045	-0.049	33.823	0.076	0.076	0.000	0.000	0.000	0.000
310	A	534	HOH	0	0.002	-0.005	12.942	-0.344	-0.344	0.000	0.000	0.000	0.000
311	A	536	HOH	0	-0.035	-0.030	50.560	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	537	HOH	0	-0.008	-0.005	34.623	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	539	HOH	0	0.014	-0.008	47.328	0.037	0.037	0.000	0.000	0.000	0.000
314	A	542	HOH	0	-0.006	-0.026	28.388	0.002	0.002	0.000	0.000	0.000	0.000
315	A	550	HOH	0	-0.036	-0.030	50.096	0.018	0.018	0.000	0.000	0.000	0.000
316	A	553	HOH	0	-0.030	-0.026	22.476	0.138	0.138	0.000	0.000	0.000	0.000
317	A	558	HOH	0	-0.009	-0.017	48.544	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	563	HOH	0	-0.032	-0.033	27.697	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	564	HOH	0	-0.043	-0.031	20.032	0.134	0.134	0.000	0.000	0.000	0.000
320	A	566	HOH	0	0.009	0.001	46.042	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	568	HOH	0	-0.028	-0.037	14.312	-0.341	-0.341	0.000	0.000	0.000	0.000
322	A	570	HOH	0	-0.038	-0.033	26.925	-0.046	-0.046	0.000	0.000	0.000	0.000
323	A	572	HOH	0	-0.010	-0.014	31.814	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	573	HOH	0	-0.014	-0.022	34.133	0.017	0.017	0.000	0.000	0.000	0.000
325	A	577	HOH	0	0.014	-0.010	53.033	-0.056	-0.056	0.000	0.000	0.000	0.000
326	A	578	HOH	0	-0.028	-0.023	37.931	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	581	HOH	0	-0.054	-0.045	14.935	0.014	0.014	0.000	0.000	0.000	0.000
328	A	582	HOH	0	-0.004	-0.001	33.761	0.066	0.066	0.000	0.000	0.000	0.000
329	A	584	HOH	0	-0.005	-0.009	13.030	-0.575	-0.575	0.000	0.000	0.000	0.000
330	A	588	HOH	0	-0.030	-0.024	15.108	-0.298	-0.298	0.000	0.000	0.000	0.000
331	A	589	HOH	0	-0.035	-0.027	35.638	0.068	0.068	0.000	0.000	0.000	0.000
332	A	592	HOH	0	-0.025	-0.039	13.492	-0.173	-0.173	0.000	0.000	0.000	0.000
333	A	594	HOH	0	-0.021	-0.030	5.926	-0.220	-0.220	0.000	0.000	0.000	0.000
334	A	597	HOH	0	-0.043	-0.029	49.441	0.016	0.016	0.000	0.000	0.000	0.000
335	A	598	HOH	0	-0.002	-0.007	35.145	-0.091	-0.091	0.000	0.000	0.000	0.000
336	A	601	HOH	0	-0.007	-0.020	45.845	-0.074	-0.074	0.000	0.000	0.000	0.000
337	A	603	HOH	0	-0.023	-0.046	12.829	-0.083	-0.083	0.000	0.000	0.000	0.000
338	A	609	HOH	0	-0.038	-0.043	22.535	0.194	0.194	0.000	0.000	0.000	0.000
339	A	612	HOH	0	0.014	0.007	18.677	0.111	0.111	0.000	0.000	0.000	0.000
340	A	615	HOH	0	-0.025	-0.027	11.286	-0.180	-0.180	0.000	0.000	0.000	0.000
341	A	617	HOH	0	-0.016	-0.001	27.437	0.118	0.118	0.000	0.000	0.000	0.000
342	A	618	HOH	0	0.044	0.029	15.421	-0.502	-0.502	0.000	0.000	0.000	0.000
343	A	621	HOH	0	-0.039	-0.028	44.245	0.004	0.004	0.000	0.000	0.000	0.000
344	A	622	HOH	0	-0.019	-0.015	18.171	0.096	0.096	0.000	0.000	0.000	0.000
345	A	634	HOH	0	0.002	-0.005	37.378	-0.087	-0.087	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.018	-0.023	43.469	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	636	HOH	0	-0.061	-0.071	42.701	0.079	0.079	0.000	0.000	0.000	0.000
348	A	638	HOH	0	-0.038	-0.032	24.832	-0.180	-0.180	0.000	0.000	0.000	0.000
349	A	641	HOH	0	0.022	0.009	38.037	0.043	0.043	0.000	0.000	0.000	0.000
350	A	647	HOH	0	-0.028	-0.021	42.523	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	649	HOH	0	-0.008	-0.023	20.898	-0.202	-0.202	0.000	0.000	0.000	0.000
352	A	653	HOH	0	-0.061	-0.056	21.702	0.030	0.030	0.000	0.000	0.000	0.000
353	A	654	HOH	0	-0.006	-0.008	40.752	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	657	HOH	0	-0.039	-0.037	38.568	0.039	0.039	0.000	0.000	0.000	0.000
355	A	660	HOH	0	-0.004	-0.011	38.729	-0.024	-0.024	0.000	0.000	0.000	0.000
356	A	666	HOH	0	-0.016	-0.024	42.885	0.039	0.039	0.000	0.000	0.000	0.000
357	A	671	HOH	0	-0.015	-0.024	30.446	0.007	0.007	0.000	0.000	0.000	0.000
358	A	677	HOH	0	0.022	0.004	27.132	0.083	0.083	0.000	0.000	0.000	0.000
359	A	679	HOH	0	-0.025	-0.026	14.687	-0.315	-0.315	0.000	0.000	0.000	0.000
360	A	684	HOH	0	-0.008	-0.013	47.500	-0.041	-0.041	0.000	0.000	0.000	0.000
361	A	691	HOH	0	0.032	0.019	46.612	-0.063	-0.063	0.000	0.000	0.000	0.000
362	A	694	HOH	0	-0.011	-0.011	10.059	-0.628	-0.628	0.000	0.000	0.000	0.000
363	A	697	HOH	0	0.034	0.014	20.421	0.144	0.144	0.000	0.000	0.000	0.000
364	A	701	HOH	0	0.017	0.006	17.949	-0.180	-0.180	0.000	0.000	0.000	0.000
365	A	706	HOH	0	0.005	-0.013	39.793	0.050	0.050	0.000	0.000	0.000	0.000
366	A	708	HOH	0	0.026	0.018	52.468	-0.044	-0.044	0.000	0.000	0.000	0.000
367	A	713	HOH	0	0.012	0.011	51.122	0.009	0.009	0.000	0.000	0.000	0.000
368	A	718	HOH	0	-0.017	-0.029	34.877	0.085	0.085	0.000	0.000	0.000	0.000
369	A	722	HOH	0	0.034	0.019	15.208	-0.182	-0.182	0.000	0.000	0.000	0.000
370	A	727	HOH	0	0.009	0.002	22.953	0.071	0.071	0.000	0.000	0.000	0.000
371	A	731	HOH	0	-0.022	-0.017	48.030	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	734	HOH	0	0.001	-0.011	22.005	-0.152	-0.152	0.000	0.000	0.000	0.000
373	A	742	HOH	0	0.037	0.017	11.639	0.022	0.022	0.000	0.000	0.000	0.000
374	A	743	HOH	0	0.032	0.015	19.649	0.118	0.118	0.000	0.000	0.000	0.000
375	A	759	HOH	0	-0.043	-0.042	27.307	0.011	0.011	0.000	0.000	0.000	0.000
376	A	770	HOH	0	-0.015	-0.006	24.978	-0.205	-0.205	0.000	0.000	0.000	0.000
377	A	799	HOH	0	-0.034	-0.015	50.511	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #378(A:409:RMZ )