FMO DATABASE

FMODB ID: 63V4Z

Calculation Name: 5RE5-A-Xray108

Preferred Name:

Target Type:

Ligand Name: n~1~-phenylpiperidine-1,4-dicarboxamide

ligand 3-letter code: T0J

PDB ID: 5RE5

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	388
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4674456.088624
FMO2-HF: Nuclear repulsion	4546192.502349
FMO2-HF: Total energy	-128263.586275
FMO2-MP2: Total energy	-128623.957075

3D Structure

Snapshot

Ligand structure

T0J

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.
-49.877	-43.161	29.494	-10.635	-25.572	-0.042

Interactive mode: IFIE and PIEDA for fragment #388(A:404:T0J )

Summations of interaction energy for fragment #388(A:404:T0J )

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.
-49.877	-43.161	29.494	-10.635	-25.572	0.042

Interaction energy analysis for fragmet #388(A:404:T0J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.045

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	0.010	0.008	48.509	0.001	0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.018	48.252	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.014	0.000	41.814	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.950	41.728	0.076	0.076	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.865	0.933	36.785	0.141	0.141	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.010	36.449	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.004	0.007	31.872	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.026	-0.003	29.548	0.009	0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.040	0.013	30.826	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.008	27.695	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.040	26.476	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.891	0.938	23.703	0.089	0.089	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.024	21.732	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.782	-0.874	21.924	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.008	22.353	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.015	17.701	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.029	0.039	17.776	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.005	15.109	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.012	18.597	-0.137	-0.137	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.022	13.092	0.145	0.145	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.008	15.427	-0.115	-0.115	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.016	11.290	0.104	0.104	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.002	13.838	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.040	0.016	16.215	0.060	0.060	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.008	16.367	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.019	0.012	17.057	0.069	0.069	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.020	15.466	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.014	18.838	0.135	0.135	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	-0.006	15.605	-0.081	-0.081	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.007	15.077	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.013	-0.020	12.341	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.007	12.684	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.770	-0.871	11.129	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.832	-0.882	7.516	0.259	0.259	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.001	6.252	0.364	0.364	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.007	8.620	-0.167	-0.167	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.015	10.091	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.005	12.110	0.192	0.192	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.021	12.654	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.821	0.886	9.050	1.993	1.993	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.017	10.810	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	-0.003	11.491	0.126	0.126	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.040	7.981	0.154	0.154	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.104	-0.032	11.784	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	0.000	14.653	0.094	0.094	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.047	18.043	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.827	-0.912	20.226	-0.227	-0.227	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.785	-0.869	14.988	-0.501	-0.501	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.021	-0.001	16.866	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.031	18.253	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.094	-0.065	17.077	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.038	13.016	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.006	-0.016	10.100	-0.247	-0.247	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.038	8.211	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.940	3.750	-7.051	-6.692	0.001	-0.162	-0.198	-0.001
56	A	56	ASP	-1	-0.833	-0.886	5.422	-0.618	-0.618	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.038	-0.029	8.201	0.155	0.155	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.009	-0.004	3.078	-0.344	0.456	0.107	-0.179	-0.728	0.000
59	A	59	ILE	0	0.026	0.039	4.632	-0.196	0.113	0.000	-0.011	-0.297	0.000
60	A	60	ARG	1	0.845	0.927	5.822	0.511	0.511	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.885	0.965	6.288	0.975	0.975	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	0.009	4.880	-0.597	-0.461	0.000	-0.006	-0.130	0.000
63	A	63	ASN	0	0.008	0.005	3.788	3.411	4.051	0.016	-0.158	-0.498	0.000
64	A	64	HIS	0	0.042	0.035	6.345	-0.525	-0.525	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.027	9.013	-0.393	-0.393	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.009	6.131	-0.552	-0.552	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.011	10.968	0.314	0.314	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.006	0.015	11.805	-0.216	-0.216	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.033	-0.017	14.761	0.085	0.085	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.058	0.033	17.701	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.015	19.618	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.016	23.265	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.003	18.651	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	0.014	16.061	0.055	0.055	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.010	12.634	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.921	0.967	9.353	-1.316	-1.316	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.017	6.360	0.048	0.048	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.037	3.942	0.082	0.434	0.002	-0.060	-0.294	0.000
79	A	79	GLY	0	0.004	-0.009	2.771	-2.719	-0.375	6.973	-4.394	-4.924	0.011
80	A	80	HIS	1	0.813	0.898	2.333	-16.630	-16.149	4.525	2.945	-7.950	0.019
81	A	81	SER	0	-0.041	-0.023	2.882	-7.720	-4.840	2.787	-1.951	-3.717	-0.014
82	A	82	MET	0	0.019	0.036	4.084	2.076	2.565	0.002	-0.044	-0.446	0.000
83	A	83	GLN	0	0.025	0.032	5.905	-0.277	-0.277	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.026	-0.008	9.135	0.338	0.338	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.019	0.032	10.124	-0.329	-0.329	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.013	11.007	0.265	0.265	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.017	6.129	-0.767	-0.767	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.958	5.831	3.294	3.294	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.004	5.711	0.522	0.522	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.853	0.949	2.654	-2.562	-1.252	0.494	-0.379	-1.424	0.001
91	A	91	VAL	0	0.036	0.023	5.578	1.235	1.235	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.829	-0.917	7.403	0.965	0.965	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.020	0.011	9.117	-0.272	-0.272	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.048	0.003	11.849	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.005	-0.004	13.027	0.037	0.037	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.015	15.916	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.865	0.930	18.957	-0.174	-0.174	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.030	0.029	15.637	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.005	18.356	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.924	19.343	0.094	0.094	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.080	-0.063	13.218	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.974	18.511	0.244	0.244	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.019	12.561	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.013	18.415	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.898	20.698	0.640	0.640	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.010	22.648	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.075	0.034	26.263	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.037	0.019	29.338	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.003	31.445	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.013	-0.006	30.063	0.028	0.028	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.010	-0.028	31.559	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	0.001	26.474	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.031	28.668	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.005	26.286	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.014	24.310	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.061	0.050	25.492	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.068	-0.016	23.642	0.031	0.031	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.061	0.031	24.998	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.006	22.563	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.062	0.025	21.595	0.040	0.040	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.023	22.211	0.015	0.015	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.024	25.002	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.018	27.307	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.000	30.121	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.011	29.293	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	-0.002	29.666	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	0.001	31.339	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	-0.004	30.251	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.014	32.363	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.024	25.581	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.750	0.843	30.421	0.218	0.218	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.012	31.227	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.073	-0.003	31.183	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.019	-0.038	26.273	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.000	0.007	26.607	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.010	26.904	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.962	29.731	0.189	0.189	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.011	29.741	0.010	0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.016	30.632	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.030	-0.026	25.991	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.043	0.041	28.360	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.036	0.002	24.943	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.025	22.583	0.027	0.027	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.025	-0.019	23.206	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.011	0.008	18.895	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.044	0.004	18.595	0.045	0.045	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.035	-0.021	19.312	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.037	-0.029	18.763	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.029	21.975	0.039	0.039	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.017	-0.037	22.973	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	0.001	24.767	0.029	0.029	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.023	25.647	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.940	-0.955	27.373	-0.172	-0.172	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.065	0.032	28.369	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.815	-0.896	26.252	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.032	0.010	23.333	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	-0.003	21.644	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.004	21.258	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.037	0.005	18.451	0.020	0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.019	0.015	20.498	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.023	21.666	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.058	15.332	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.051	0.032	20.056	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.752	0.869	14.542	0.837	0.837	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.015	0.025	19.538	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.840	-0.897	22.162	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.040	-0.015	24.873	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.003	26.625	0.023	0.023	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.018	-0.013	29.610	0.013	0.013	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.025	30.580	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.011	29.169	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.018	-0.023	26.103	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.020	23.180	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.004	-0.012	20.158	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.059	-0.022	16.044	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.715	-0.839	17.671	-0.773	-0.773	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.019	15.249	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.930	13.435	-1.003	-1.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.009	13.585	-0.244	-0.244	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.030	-0.028	14.665	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.025	-0.005	16.383	0.088	0.088	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.009	19.511	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.022	23.188	0.014	0.014	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.010	22.770	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.002	0.014	22.007	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.049	0.026	17.530	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.718	-0.798	13.683	-1.194	-1.194	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.947	16.134	0.420	0.420	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	-0.006	18.643	0.024	0.024	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.019	-0.018	21.944	0.038	0.038	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.012	0.001	24.077	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	-0.002	21.210	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.004	0.006	26.503	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.014	29.154	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.004	-0.005	30.459	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.040	0.004	33.116	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.860	35.125	-0.225	-0.225	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.006	-0.021	36.430	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	-0.010	37.831	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.045	-0.013	35.474	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.032	-0.023	39.531	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.000	-0.005	38.911	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.018	36.345	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.025	40.852	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	0.000	44.164	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.004	0.008	42.120	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.002	43.395	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.002	-0.002	45.052	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.030	46.675	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.015	45.041	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.003	0.002	47.134	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.026	0.019	50.133	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.023	-0.009	47.585	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.045	47.473	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	0.000	51.492	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.847	-0.909	52.489	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.876	0.906	54.010	0.065	0.065	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.017	54.866	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.001	52.250	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.012	0.003	54.710	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.008	0.000	57.692	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.927	0.955	60.246	0.061	0.061	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.012	59.399	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	-0.004	57.050	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.017	-0.031	53.568	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	0.008	54.378	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.043	47.438	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.020	0.022	50.149	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.760	-0.813	51.436	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.007	46.934	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.041	0.008	46.574	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.069	-0.018	47.972	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.006	0.003	50.124	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.006	-0.008	45.658	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.051	0.026	44.987	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.971	45.619	0.103	0.103	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.035	47.020	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	0.001	41.506	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.018	41.958	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.840	-0.878	37.609	-0.218	-0.218	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.007	40.346	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.004	-0.002	42.060	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.044	0.002	40.644	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.019	43.655	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.848	-0.917	39.262	-0.183	-0.183	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.013	0.008	38.304	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.005	42.060	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.819	-0.897	42.907	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	0.002	37.888	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	-0.006	41.602	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.035	44.525	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.038	-0.026	42.877	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.042	0.030	43.215	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.010	0.000	47.046	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.009	49.248	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.014	47.341	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.062	-0.057	50.243	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.000	0.014	52.781	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.021	0.001	53.319	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.080	0.058	52.454	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.047	0.019	47.516	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.020	-0.011	50.711	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.775	-0.868	52.887	-0.087	-0.087	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.009	0.033	49.797	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.049	-0.026	49.678	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.021	51.522	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.017	53.727	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.028	-0.013	47.367	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.822	0.896	51.943	0.094	0.094	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.790	-0.857	53.336	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.003	51.926	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.010	47.935	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.060	-0.035	51.867	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.039	-0.011	55.094	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.017	53.434	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.008	51.029	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.020	55.176	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.014	0.011	56.435	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.848	0.934	56.901	0.073	0.073	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.009	52.287	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.002	49.767	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.002	0.008	46.604	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.053	-0.019	48.071	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.037	45.994	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.007	48.734	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.009	43.829	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.019	-0.018	46.371	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.771	-0.818	42.483	-0.128	-0.128	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.812	39.260	-0.175	-0.175	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.802	-0.890	35.324	-0.195	-0.195	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.001	37.136	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.008	0.001	34.511	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.000	37.855	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.010	35.051	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.716	-0.767	35.080	-0.165	-0.165	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.005	37.676	0.009	0.009	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.050	0.024	40.099	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.874	0.937	33.693	0.162	0.162	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.003	-0.010	39.058	0.013	0.013	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.034	41.047	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.095	-0.060	41.583	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	-0.006	41.400	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.067	-0.039	35.650	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	33.512	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	502	HOH	0	0.001	-0.033	40.263	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.005	0.000	10.850	-0.062	-0.062	0.000	0.000	0.000	0.000
307	A	520	HOH	0	0.004	-0.018	7.423	0.320	0.320	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.021	-0.023	33.746	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	530	HOH	0	0.011	0.012	12.168	0.102	0.102	0.000	0.000	0.000	0.000
310	A	533	HOH	0	-0.044	-0.037	26.446	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	539	HOH	0	-0.038	-0.032	38.484	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	540	HOH	0	0.025	0.030	53.463	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	541	HOH	0	0.047	0.026	45.677	0.003	0.003	0.000	0.000	0.000	0.000
314	A	549	HOH	0	-0.025	-0.047	41.421	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	550	HOH	0	-0.050	-0.052	59.168	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	551	HOH	0	-0.006	-0.024	22.829	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	553	HOH	0	-0.044	-0.032	56.332	0.000	0.000	0.000	0.000	0.000	0.000
318	A	554	HOH	0	-0.025	-0.020	8.446	-0.449	-0.449	0.000	0.000	0.000	0.000
319	A	555	HOH	0	-0.061	-0.058	21.909	0.006	0.006	0.000	0.000	0.000	0.000
320	A	558	HOH	0	-0.035	-0.035	32.586	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	560	HOH	0	-0.037	-0.031	44.980	0.002	0.002	0.000	0.000	0.000	0.000
322	A	563	HOH	0	-0.038	-0.032	49.695	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	564	HOH	0	-0.031	-0.024	16.308	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	565	HOH	0	0.004	-0.001	2.469	-2.172	-1.451	0.600	-0.453	-0.868	-0.004
325	A	567	HOH	0	0.004	0.001	8.724	0.230	0.230	0.000	0.000	0.000	0.000
326	A	571	HOH	0	-0.028	-0.035	24.365	0.006	0.006	0.000	0.000	0.000	0.000
327	A	573	HOH	0	0.013	0.014	35.384	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	577	HOH	0	-0.013	-0.015	31.297	0.006	0.006	0.000	0.000	0.000	0.000
329	A	578	HOH	0	-0.055	-0.038	52.581	0.001	0.001	0.000	0.000	0.000	0.000
330	A	579	HOH	0	0.017	0.008	7.443	0.332	0.332	0.000	0.000	0.000	0.000
331	A	581	HOH	0	0.002	-0.001	10.651	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	582	HOH	0	-0.046	-0.032	16.808	0.027	0.027	0.000	0.000	0.000	0.000
333	A	586	HOH	0	-0.030	-0.040	32.344	0.001	0.001	0.000	0.000	0.000	0.000
334	A	588	HOH	0	-0.016	-0.027	23.706	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	590	HOH	0	-0.023	-0.025	28.006	0.004	0.004	0.000	0.000	0.000	0.000
336	A	592	HOH	0	0.018	0.010	51.623	0.000	0.000	0.000	0.000	0.000	0.000
337	A	595	HOH	0	-0.022	-0.018	19.453	0.006	0.006	0.000	0.000	0.000	0.000
338	A	596	HOH	0	0.002	-0.006	16.962	0.000	0.000	0.000	0.000	0.000	0.000
339	A	599	HOH	0	-0.021	-0.036	36.109	0.003	0.003	0.000	0.000	0.000	0.000
340	A	604	HOH	0	-0.070	-0.078	7.157	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	609	HOH	0	-0.017	-0.021	48.012	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	613	HOH	0	-0.013	-0.005	9.907	-0.164	-0.164	0.000	0.000	0.000	0.000
343	A	618	HOH	0	-0.012	-0.013	58.225	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	619	HOH	0	-0.009	-0.020	13.671	0.045	0.045	0.000	0.000	0.000	0.000
345	A	623	HOH	0	0.008	-0.006	16.741	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	628	HOH	0	-0.027	-0.019	50.015	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	629	HOH	0	-0.049	-0.048	57.848	0.001	0.001	0.000	0.000	0.000	0.000
348	A	630	HOH	0	-0.048	-0.040	42.840	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	632	HOH	0	-0.007	-0.016	18.920	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	633	HOH	0	-0.034	-0.037	17.562	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	637	HOH	0	-0.053	-0.040	20.131	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	643	HOH	0	0.001	-0.005	16.740	-0.030	-0.030	0.000	0.000	0.000	0.000
353	A	644	HOH	0	-0.018	-0.031	13.828	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	647	HOH	0	-0.003	-0.045	15.000	0.052	0.052	0.000	0.000	0.000	0.000
355	A	649	HOH	0	-0.020	-0.016	56.928	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	656	HOH	0	-0.027	-0.029	57.361	0.000	0.000	0.000	0.000	0.000	0.000
357	A	658	HOH	0	0.004	0.000	1.698	-13.050	-19.034	13.713	-4.781	-2.949	0.037
358	A	668	HOH	0	-0.020	-0.011	37.550	0.003	0.003	0.000	0.000	0.000	0.000
359	A	671	HOH	0	0.032	0.022	21.008	0.016	0.016	0.000	0.000	0.000	0.000
360	A	672	HOH	0	-0.019	-0.029	20.073	0.022	0.022	0.000	0.000	0.000	0.000
361	A	676	HOH	0	-0.024	-0.023	21.236	0.020	0.020	0.000	0.000	0.000	0.000
362	A	678	HOH	0	0.039	0.020	52.601	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	681	HOH	0	-0.004	-0.003	36.245	0.004	0.004	0.000	0.000	0.000	0.000
364	A	684	HOH	0	-0.018	-0.025	2.938	-2.375	-1.248	0.245	-0.646	-0.725	-0.007
365	A	697	HOH	0	0.039	0.024	32.694	0.001	0.001	0.000	0.000	0.000	0.000
366	A	701	HOH	0	0.004	-0.005	39.685	0.004	0.004	0.000	0.000	0.000	0.000
367	A	714	HOH	0	-0.007	-0.019	3.601	-1.704	-1.390	0.003	-0.159	-0.158	0.001
368	A	722	HOH	0	0.022	0.005	49.668	0.001	0.001	0.000	0.000	0.000	0.000
369	A	745	HOH	0	-0.037	-0.019	21.316	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	748	HOH	0	-0.030	-0.030	10.034	0.052	0.052	0.000	0.000	0.000	0.000
371	A	749	HOH	0	0.053	0.032	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	758	HOH	0	-0.035	-0.028	47.613	0.001	0.001	0.000	0.000	0.000	0.000
373	A	759	HOH	0	-0.046	-0.037	9.809	-0.045	-0.045	0.000	0.000	0.000	0.000
374	A	760	HOH	0	-0.033	-0.021	41.021	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	764	HOH	0	0.001	-0.003	17.815	0.016	0.016	0.000	0.000	0.000	0.000
376	A	770	HOH	0	-0.044	-0.032	29.831	0.005	0.005	0.000	0.000	0.000	0.000
377	A	774	HOH	0	-0.014	-0.020	18.025	0.028	0.028	0.000	0.000	0.000	0.000
378	A	776	HOH	0	-0.036	-0.029	37.711	0.002	0.002	0.000	0.000	0.000	0.000
379	A	778	HOH	0	-0.012	-0.001	3.560	-1.657	-1.219	0.026	-0.197	-0.266	-0.001
380	A	791	HOH	0	-0.023	-0.017	36.326	0.003	0.003	0.000	0.000	0.000	0.000
381	A	794	HOH	0	0.010	0.005	37.191	0.006	0.006	0.000	0.000	0.000	0.000
382	A	796	HOH	0	0.038	0.028	6.523	0.596	0.596	0.000	0.000	0.000	0.000
383	A	800	HOH	0	-0.009	-0.005	34.890	0.003	0.003	0.000	0.000	0.000	0.000
384	A	804	HOH	0	0.022	0.016	13.569	0.030	0.030	0.000	0.000	0.000	0.000
385	A	808	HOH	0	-0.007	-0.008	11.039	0.032	0.032	0.000	0.000	0.000	0.000
386	A	814	HOH	0	-0.016	-0.018	47.914	0.001	0.001	0.000	0.000	0.000	0.000
387	A	815	HOH	0	-0.053	-0.038	47.334	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #388(A:404:T0J )