FMO DATABASE

FMODB ID: YQ8Z2

Calculation Name: 7JIT-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[(carbamoylcarbamoyl)amino]-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: Y95

PDB ID: 7JIT

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-08-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	405
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5080689.737891
FMO2-HF: Nuclear repulsion	4945810.213165
FMO2-HF: Total energy	-134879.524726
FMO2-MP2: Total energy	-135263.598419

3D Structure

Snapshot

Ligand structure

Y95

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.
-172.231	-148.655	97.575	-41.990	-79.156	0.122

Interactive mode: IFIE and PIEDA for fragment #405(A:501:Y95 )

Summations of interaction energy for fragment #405(A:501:Y95 )

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.
-172.231	-148.655	97.575	-41.99	-79.156	-0.122

Interaction energy analysis for fragmet #405(A:501:Y95 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.123 / q_NPA : -0.070

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	2	VAL	0	0.003	-0.004	49.479	0.001	0.001	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.951	0.981	45.860	0.216	0.216	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.025	-0.026	45.970	-0.005	-0.005	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.012	0.007	40.212	0.006	0.006	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.936	0.962	43.504	0.266	0.266	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.008	0.011	37.818	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.025	0.008	37.029	0.017	0.017	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.019	0.021	34.446	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.020	0.011	30.533	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.056	0.030	28.529	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.711	-0.824	27.530	-0.726	-0.726	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.063	-0.024	28.935	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.018	0.009	30.536	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.008	-0.014	33.420	0.072	0.072	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.053	-0.013	34.376	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.798	0.875	34.809	0.512	0.512	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.002	0.001	38.945	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.013	0.004	38.410	0.023	0.023	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.029	-0.020	41.855	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.009	0.017	39.312	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.766	-0.871	42.744	-0.217	-0.217	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.048	-0.025	42.800	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.111	-0.074	43.153	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.019	0.016	41.300	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.034	-0.039	35.593	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.059	0.002	34.267	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.013	-0.008	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.066	-0.030	34.504	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.011	0.010	37.869	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.012	-0.012	34.575	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.041	0.039	32.824	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.039	-0.038	27.593	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.024	0.015	29.688	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.059	-0.040	24.698	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.016	0.001	28.427	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.823	-0.909	26.337	-0.785	-0.785	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.086	0.043	23.511	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.029	-0.002	23.813	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.791	-0.876	25.197	-0.566	-0.566	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.020	-0.013	26.992	0.041	0.041	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.027	-0.003	28.848	0.041	0.041	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.920	0.950	29.656	0.384	0.384	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.006	0.016	31.614	0.027	0.027	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.878	0.938	35.081	0.228	0.228	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.035	0.025	38.017	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.053	-0.024	37.270	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.080	0.017	40.290	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.014	-0.004	38.418	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.035	0.032	35.323	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.787	-0.887	38.471	-0.321	-0.321	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.001	-0.001	40.622	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.822	0.918	34.996	0.395	0.395	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.043	0.015	32.316	0.027	0.027	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.043	-0.016	31.655	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.011	-0.004	26.682	0.014	0.014	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.011	-0.014	29.632	0.021	0.021	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.012	0.001	25.999	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.001	-0.006	28.024	0.038	0.038	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.049	-0.020	31.010	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.765	-0.884	33.942	-0.383	-0.383	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.820	-0.882	34.416	-0.456	-0.456	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.002	-0.010	34.552	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.001	0.007	32.459	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.846	0.909	30.166	0.395	0.395	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.042	0.041	29.853	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.768	-0.875	30.933	-0.568	-0.568	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.021	-0.020	26.831	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.025	-0.005	24.576	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.913	-0.951	26.665	-0.648	-0.648	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.001	-0.011	26.141	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.060	-0.059	22.237	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.052	-0.008	21.938	-0.141	-0.141	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.036	0.017	19.943	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.035	0.012	22.529	0.039	0.039	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.794	-0.849	18.842	-1.072	-1.072	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.037	0.014	21.942	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.028	-0.012	18.979	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.009	0.007	17.357	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.023	0.014	19.743	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.030	0.013	21.706	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.824	0.906	14.518	1.741	1.741	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.014	0.010	17.326	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.028	0.004	19.025	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.003	-0.004	17.924	0.058	0.058	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.016	0.022	15.267	0.018	0.018	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.025	0.014	16.730	0.024	0.024	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.043	-0.036	19.810	0.111	0.111	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.032	-0.009	16.631	0.165	0.165	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.029	0.009	15.521	0.101	0.101	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.799	0.883	18.127	0.802	0.802	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.819	0.901	20.785	0.882	0.882	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.059	-0.034	12.365	0.027	0.027	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.853	0.930	19.193	0.845	0.845	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.046	-0.004	17.219	-0.142	-0.142	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.019	0.012	19.484	0.062	0.062	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.032	-0.001	21.261	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.015	-0.004	19.650	0.093	0.093	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.020	-0.009	21.159	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.009	-0.007	22.812	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.026	0.009	18.103	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.028	0.013	19.883	0.091	0.091	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.017	-0.003	16.418	-0.244	-0.244	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.015	-0.017	13.275	0.045	0.045	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.895	0.958	15.420	0.654	0.654	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.035	0.039	9.623	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.033	0.016	13.053	0.233	0.233	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.756	-0.827	12.230	-1.429	-1.429	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.030	0.016	6.918	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.053	0.045	7.333	-0.792	-0.792	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.038	0.016	6.424	-0.141	-0.141	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.022	-0.029	4.670	-0.499	-0.280	0.000	-0.013	-0.205	0.000
112	A	113	LEU	0	-0.004	0.006	6.635	0.071	0.071	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.025	0.012	10.066	0.286	0.286	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.012	0.006	7.845	0.329	0.329	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.009	0.011	9.902	0.244	0.244	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.026	0.013	11.462	0.328	0.328	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.014	-0.005	13.637	0.277	0.277	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.002	-0.004	11.776	0.225	0.225	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.021	0.010	14.270	0.233	0.233	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.090	-0.028	16.736	0.328	0.328	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.037	-0.015	15.959	0.322	0.322	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.046	-0.012	15.182	0.080	0.080	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.899	-0.922	19.236	-1.032	-1.032	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.022	-0.017	17.546	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.922	0.974	21.537	0.940	0.940	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.010	-0.022	17.177	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.009	-0.003	21.845	0.137	0.137	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.042	0.023	20.457	0.065	0.065	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.036	0.017	23.737	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.014	0.026	22.913	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.027	-0.016	17.689	-0.047	-0.047	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.019	0.020	21.740	-0.105	-0.105	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.806	-0.878	24.497	-0.872	-0.872	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.014	-0.011	21.790	0.023	0.023	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.032	-0.019	20.053	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.003	-0.018	22.438	0.022	0.022	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.863	0.915	25.166	0.848	0.848	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.007	0.004	20.317	0.028	0.028	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.822	0.929	22.466	1.211	1.211	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.047	-0.011	23.748	0.048	0.048	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.019	0.009	23.923	0.063	0.063	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.876	-0.923	24.168	-0.772	-0.772	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.050	0.023	19.126	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.005	0.025	19.218	-0.158	-0.158	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.047	0.036	19.028	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.050	0.034	17.869	-0.129	-0.129	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.038	-0.022	14.838	-0.233	-0.233	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.026	-0.001	14.535	-0.274	-0.274	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.013	0.008	15.985	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.003	0.008	11.625	-0.182	-0.182	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.014	-0.004	9.896	-0.381	-0.381	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.006	0.013	12.037	-0.190	-0.190	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.020	-0.049	14.271	0.031	0.031	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.084	-0.029	8.798	-0.158	-0.158	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.035	0.003	9.265	-0.231	-0.231	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.819	0.912	3.616	11.088	11.331	0.002	-0.032	-0.214	0.000
157	A	158	THR	0	-0.005	0.015	9.309	0.692	0.692	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.046	0.021	9.768	-0.496	-0.496	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.013	0.011	10.164	0.296	0.296	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.845	-0.897	5.889	-5.041	-5.041	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.037	0.043	3.106	-1.602	-0.549	0.069	-0.253	-0.868	0.000
162	A	163	GLY	0	0.047	0.023	2.881	-5.457	-3.497	1.019	-0.902	-2.076	-0.009
163	A	164	ASP	-1	-0.695	-0.798	1.774	-42.120	-41.106	20.573	-7.982	-13.607	-0.071
164	A	165	VAL	0	0.003	-0.004	3.704	1.081	1.594	0.076	0.127	-0.716	0.002
165	A	166	ARG	1	0.868	0.923	4.197	10.478	10.998	0.000	-0.023	-0.497	0.000
166	A	167	GLU	-1	-0.808	-0.872	1.720	-59.272	-66.198	25.108	-10.017	-8.166	-0.112
167	A	168	THR	0	-0.007	-0.025	5.957	2.236	2.236	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.044	-0.016	8.461	1.283	1.283	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.004	-0.006	8.929	1.010	1.010	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.051	0.021	7.189	1.247	1.247	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.023	-0.009	11.319	0.672	0.672	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.004	-0.018	12.688	0.373	0.373	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.001	0.000	12.937	0.496	0.496	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.046	-0.004	14.677	0.423	0.423	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.020	0.010	18.262	0.113	0.113	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.029	-0.015	20.232	0.096	0.096	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.013	-0.005	18.099	0.024	0.024	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.839	-0.909	22.317	-0.903	-0.903	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.051	-0.032	24.785	0.040	0.040	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.063	0.002	21.642	0.012	0.012	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.834	0.895	23.728	0.503	0.503	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.814	0.917	15.616	1.073	1.073	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.023	-0.005	22.624	0.029	0.029	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.017	0.009	18.425	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.014	-0.019	22.761	0.030	0.030	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.001	-0.006	21.060	0.005	0.005	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.023	0.016	23.689	0.010	0.010	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.057	-0.032	25.149	0.044	0.044	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.942	0.960	26.776	-0.155	-0.155	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.026	0.009	28.990	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.009	-0.014	27.018	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.063	0.053	29.705	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.002	0.001	28.181	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.007	-0.001	25.926	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.028	0.019	25.547	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.022	-0.009	22.612	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.020	-0.020	24.151	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.012	0.012	17.891	0.021	0.021	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.983	0.970	21.293	0.566	0.566	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.065	0.051	20.070	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.038	0.004	13.551	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.928	-0.962	15.208	-1.019	-1.019	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.050	-0.021	16.744	0.094	0.094	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.007	0.001	15.375	0.086	0.086	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.031	0.020	9.699	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.007	-0.004	11.952	0.326	0.326	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.004	0.021	3.363	-0.933	-0.429	0.040	-0.092	-0.452	0.000
208	A	209	GLY	0	-0.030	-0.019	8.448	0.379	0.379	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.044	-0.028	9.442	0.344	0.344	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.054	0.041	7.383	-0.357	-0.357	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.019	0.016	11.369	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.009	-0.046	15.250	0.009	0.009	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.823	-0.920	17.445	-0.259	-0.259	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.028	-0.023	17.163	0.043	0.043	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.001	-0.003	16.209	0.036	0.036	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.862	0.933	18.358	0.477	0.477	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.850	0.936	21.737	0.198	0.198	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.034	0.014	20.852	0.035	0.035	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.066	-0.025	15.406	0.044	0.044	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.049	-0.036	17.371	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.018	-0.004	14.883	0.028	0.028	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.080	0.034	15.433	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.015	0.001	18.474	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.070	0.020	21.650	0.045	0.045	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.078	-0.029	22.975	0.021	0.021	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.024	0.020	22.648	0.008	0.008	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.914	0.948	22.129	-0.202	-0.202	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.053	0.036	16.786	0.017	0.017	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.042	-0.026	20.637	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.002	0.011	20.612	0.028	0.028	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.964	1.006	15.497	0.250	0.250	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.053	0.032	20.044	0.025	0.025	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.031	0.001	20.224	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.001	-0.005	22.279	0.033	0.033	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.023	0.000	25.041	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.008	0.005	20.086	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.816	-0.873	23.995	-0.474	-0.474	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.042	0.002	20.138	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.028	0.028	21.433	0.041	0.041	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.005	0.011	15.459	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.018	0.006	16.182	0.017	0.017	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.034	0.004	7.626	0.038	0.038	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.074	0.013	11.434	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.025	-0.008	5.934	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.013	0.002	6.180	0.322	0.322	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.047	0.040	2.901	-3.156	-0.423	0.561	-0.952	-2.342	0.010
247	A	248	PRO	0	0.004	0.032	2.435	-7.649	-3.702	3.984	-1.571	-6.360	0.018
248	A	249	ALA	0	0.014	0.017	4.920	0.522	0.646	0.000	-0.016	-0.108	0.000
249	A	250	GLN	0	-0.019	-0.011	8.713	-0.638	-0.638	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.003	0.003	10.921	0.013	0.013	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.844	-0.911	12.780	0.053	0.053	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.042	0.000	12.217	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.830	0.892	16.156	0.133	0.133	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.059	0.039	19.845	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.023	0.021	21.588	0.038	0.038	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.108	-0.069	19.540	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.045	-0.017	14.616	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.028	-0.002	16.982	0.061	0.061	0.000	0.000	0.000	0.000
259	A	260	CYS	0	0.003	0.008	13.189	0.050	0.050	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.002	0.002	10.469	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	262	SER	0	0.005	0.004	5.840	0.308	0.308	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.694	-0.786	6.964	-0.220	-0.220	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.028	-0.025	2.576	-8.762	-2.440	3.772	-2.377	-7.716	-0.023
264	A	265	THR	0	-0.014	-0.008	5.385	1.107	1.197	0.000	-0.002	-0.087	0.000
265	A	266	GLY	0	0.031	0.020	5.851	-0.147	-0.147	0.000	0.000	0.000	0.000
266	A	267	ASN	0	0.008	0.004	3.662	-0.973	-0.220	0.010	-0.331	-0.432	-0.002
267	A	268	TYR	0	0.031	0.007	1.710	-22.743	-18.983	18.667	-8.436	-13.991	0.059
268	A	269	GLN	0	0.046	0.030	1.806	-19.623	-21.854	15.925	-5.373	-8.320	0.053
269	A	270	CYS	0	-0.023	-0.015	2.820	-7.539	-8.903	1.103	2.409	-2.148	-0.006
270	A	271	GLY	0	-0.004	0.018	3.578	-1.522	-1.239	0.002	-0.039	-0.245	0.000
271	A	272	HIS	0	-0.032	-0.019	5.256	-1.470	-1.470	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.035	-0.004	2.384	-2.896	-0.856	1.510	-0.846	-2.704	-0.006
273	A	274	LYS	1	0.829	0.933	7.324	0.652	0.652	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.036	0.018	9.122	-0.078	-0.078	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.017	0.001	11.640	0.287	0.287	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.006	-0.020	13.833	-0.087	-0.087	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.010	0.003	16.803	0.150	0.150	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.876	0.944	19.729	0.835	0.835	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.740	-0.851	23.038	-0.444	-0.444	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.001	-0.004	23.408	0.058	0.058	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.003	0.015	17.891	-0.079	-0.079	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.030	-0.048	18.970	0.082	0.082	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.015	-0.004	14.869	-0.127	-0.127	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.020	0.018	15.005	0.109	0.109	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.801	-0.881	13.291	-1.063	-1.063	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.058	0.037	14.004	0.137	0.137	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.031	-0.009	15.191	0.005	0.005	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.009	0.012	17.541	0.088	0.088	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.010	0.002	18.249	-0.100	-0.100	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.000	-0.004	18.381	0.087	0.087	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.875	0.946	19.851	0.305	0.305	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.018	-0.016	20.005	0.040	0.040	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.005	0.003	22.085	-0.041	-0.041	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.834	-0.906	20.994	-0.136	-0.136	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.004	-0.021	11.743	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.892	0.925	15.189	-0.284	-0.284	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.035	0.023	12.380	0.021	0.021	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.031	-0.005	7.331	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.038	0.029	7.279	-0.406	-0.406	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.009	-0.004	2.487	-1.567	-0.779	1.686	-0.583	-1.891	-0.003
301	A	302	ASP	-1	-0.653	-0.788	4.764	-7.388	-7.264	0.000	-0.006	-0.118	0.000
302	A	303	VAL	0	-0.016	-0.009	7.526	0.345	0.345	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.027	0.009	9.808	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.019	-0.043	13.988	0.269	0.269	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.893	0.936	17.546	0.952	0.952	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.817	-0.868	20.864	-0.593	-0.593	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.033	-0.022	22.919	-0.044	-0.044	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.024	-0.043	26.189	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.015	0.029	24.627	0.041	0.041	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.003	-0.017	27.000	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.016	0.010	26.887	0.018	0.018	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.011	-0.016	28.691	0.005	0.005	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.066	-0.029	26.470	0.025	0.025	0.000	0.000	0.000	0.000
314	A	315	LYS	0	0.048	0.035	30.631	0.005	0.005	0.000	0.000	0.000	0.000
315	A	601	HOH	0	-0.020	-0.019	26.275	0.002	0.002	0.000	0.000	0.000	0.000
316	A	604	HOH	0	-0.030	-0.027	16.245	-0.044	-0.044	0.000	0.000	0.000	0.000
317	A	615	HOH	0	-0.016	-0.005	21.471	0.002	0.002	0.000	0.000	0.000	0.000
318	A	617	HOH	0	-0.044	-0.025	23.740	0.019	0.019	0.000	0.000	0.000	0.000
319	A	620	HOH	0	-0.034	-0.028	19.065	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	621	HOH	0	-0.064	-0.052	30.825	0.001	0.001	0.000	0.000	0.000	0.000
321	A	625	HOH	0	-0.002	-0.004	20.985	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	626	HOH	0	-0.007	-0.021	22.266	0.011	0.011	0.000	0.000	0.000	0.000
323	A	629	HOH	0	-0.008	-0.016	22.954	-0.026	-0.026	0.000	0.000	0.000	0.000
324	A	630	HOH	0	-0.029	-0.029	21.689	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	631	HOH	0	-0.008	-0.024	23.755	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	632	HOH	0	-0.036	-0.036	3.031	-1.410	-0.919	0.066	-0.227	-0.329	-0.001
327	A	635	HOH	0	-0.044	-0.038	11.363	0.142	0.142	0.000	0.000	0.000	0.000
328	A	636	HOH	0	-0.028	-0.019	2.553	-2.645	-1.922	0.733	-0.589	-0.868	-0.005
329	A	637	HOH	0	-0.024	-0.019	10.031	0.112	0.112	0.000	0.000	0.000	0.000
330	A	639	HOH	0	-0.028	-0.035	19.486	0.015	0.015	0.000	0.000	0.000	0.000
331	A	640	HOH	0	0.006	-0.001	25.469	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	641	HOH	0	0.013	0.013	22.998	0.002	0.002	0.000	0.000	0.000	0.000
333	A	642	HOH	0	0.033	0.026	27.685	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	643	HOH	0	-0.007	-0.021	3.031	-2.655	-2.012	0.083	-0.315	-0.410	-0.002
335	A	647	HOH	0	-0.039	-0.036	37.071	0.008	0.008	0.000	0.000	0.000	0.000
336	A	653	HOH	0	-0.001	-0.004	29.426	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	654	HOH	0	0.000	-0.013	12.674	0.058	0.058	0.000	0.000	0.000	0.000
338	A	655	HOH	0	-0.013	-0.018	7.329	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	656	HOH	0	0.008	0.008	26.197	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	658	HOH	0	-0.017	-0.026	23.400	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	659	HOH	0	0.006	0.001	5.955	-1.137	-1.137	0.000	0.000	0.000	0.000
342	A	661	HOH	0	-0.020	-0.017	16.792	0.026	0.026	0.000	0.000	0.000	0.000
343	A	662	HOH	0	-0.018	-0.008	24.598	0.003	0.003	0.000	0.000	0.000	0.000
344	A	664	HOH	0	-0.060	-0.057	4.495	-0.192	-0.146	0.000	-0.007	-0.039	0.000
345	A	665	HOH	0	-0.040	-0.031	26.711	0.009	0.009	0.000	0.000	0.000	0.000
346	A	666	HOH	0	-0.015	-0.010	27.615	0.022	0.022	0.000	0.000	0.000	0.000
347	A	668	HOH	0	-0.034	-0.030	29.063	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	669	HOH	0	0.011	-0.007	8.612	-0.091	-0.091	0.000	0.000	0.000	0.000
349	A	672	HOH	0	-0.022	-0.034	22.584	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	673	HOH	0	-0.005	-0.015	9.339	0.144	0.144	0.000	0.000	0.000	0.000
351	A	674	HOH	0	-0.007	-0.006	22.587	0.007	0.007	0.000	0.000	0.000	0.000
352	A	679	HOH	0	-0.010	-0.008	19.573	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	680	HOH	0	-0.001	-0.013	29.791	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	681	HOH	0	-0.018	-0.016	8.834	0.178	0.178	0.000	0.000	0.000	0.000
355	A	682	HOH	0	-0.022	-0.030	15.027	-0.120	-0.120	0.000	0.000	0.000	0.000
356	A	685	HOH	0	-0.003	-0.007	21.725	-0.034	-0.034	0.000	0.000	0.000	0.000
357	A	688	HOH	0	-0.013	-0.020	2.707	0.092	0.730	0.224	-0.396	-0.466	-0.001
358	A	689	HOH	0	0.016	0.005	2.563	-0.958	-0.067	0.888	-0.780	-0.997	-0.006
359	A	692	HOH	0	-0.018	-0.021	6.917	-0.189	-0.189	0.000	0.000	0.000	0.000
360	A	695	HOH	0	0.021	0.012	15.191	-0.028	-0.028	0.000	0.000	0.000	0.000
361	A	697	HOH	0	-0.033	-0.023	5.099	0.117	0.117	0.000	0.000	0.000	0.000
362	A	701	HOH	0	-0.029	-0.027	4.734	0.359	0.378	0.000	-0.002	-0.017	0.000
363	A	704	HOH	0	-0.029	-0.033	2.415	-0.013	2.502	1.366	-1.838	-2.043	-0.016
364	A	707	HOH	0	0.000	-0.009	9.002	0.215	0.215	0.000	0.000	0.000	0.000
365	A	713	HOH	0	-0.030	-0.026	12.405	0.035	0.035	0.000	0.000	0.000	0.000
366	A	715	HOH	0	-0.022	-0.025	7.038	-0.056	-0.056	0.000	0.000	0.000	0.000
367	A	716	HOH	0	-0.039	-0.034	25.217	0.025	0.025	0.000	0.000	0.000	0.000
368	A	719	HOH	0	-0.022	-0.018	23.353	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	720	HOH	0	-0.006	-0.031	2.906	1.132	2.068	0.103	-0.457	-0.583	-0.001
370	A	721	HOH	0	-0.048	-0.046	10.542	-0.034	-0.034	0.000	0.000	0.000	0.000
371	A	722	HOH	0	-0.008	-0.012	24.859	0.000	0.000	0.000	0.000	0.000	0.000
372	A	725	HOH	0	-0.047	-0.032	27.517	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	726	HOH	0	0.021	0.020	25.645	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	727	HOH	0	-0.019	-0.015	17.170	0.047	0.047	0.000	0.000	0.000	0.000
375	A	729	HOH	0	-0.011	-0.016	16.945	0.040	0.040	0.000	0.000	0.000	0.000
376	A	730	HOH	0	0.007	-0.024	13.993	0.073	0.073	0.000	0.000	0.000	0.000
377	A	740	HOH	0	-0.030	-0.036	15.343	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	744	HOH	0	-0.044	-0.043	17.026	0.022	0.022	0.000	0.000	0.000	0.000
379	A	745	HOH	0	-0.013	-0.015	21.433	0.002	0.002	0.000	0.000	0.000	0.000
380	A	746	HOH	0	0.028	0.017	23.811	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	747	HOH	0	-0.010	-0.013	14.812	0.108	0.108	0.000	0.000	0.000	0.000
382	A	750	HOH	0	0.023	0.011	16.973	0.020	0.020	0.000	0.000	0.000	0.000
383	A	751	HOH	0	-0.029	-0.021	3.560	1.295	1.500	0.005	-0.069	-0.141	0.000
384	A	752	HOH	0	-0.009	-0.006	9.967	-0.138	-0.138	0.000	0.000	0.000	0.000
385	A	753	HOH	0	0.029	0.017	25.917	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	755	HOH	0	-0.011	-0.025	12.225	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	757	HOH	0	-0.015	-0.013	23.835	-0.012	-0.012	0.000	0.000	0.000	0.000
388	A	761	HOH	0	-0.006	-0.018	21.239	-0.039	-0.039	0.000	0.000	0.000	0.000
389	A	764	HOH	0	-0.003	0.004	13.360	0.048	0.048	0.000	0.000	0.000	0.000
390	A	767	HOH	0	0.002	-0.008	11.078	-0.120	-0.120	0.000	0.000	0.000	0.000
391	A	768	HOH	0	-0.017	-0.015	14.584	-0.080	-0.080	0.000	0.000	0.000	0.000
392	A	769	HOH	0	-0.017	-0.021	15.889	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	770	HOH	0	-0.002	-0.004	9.081	-0.276	-0.276	0.000	0.000	0.000	0.000
394	A	773	HOH	0	0.032	0.017	23.677	-0.035	-0.035	0.000	0.000	0.000	0.000
395	A	775	HOH	0	-0.018	-0.015	16.537	-0.039	-0.039	0.000	0.000	0.000	0.000
396	A	779	HOH	0	-0.010	-0.010	25.646	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	784	HOH	0	-0.006	-0.017	24.125	0.022	0.022	0.000	0.000	0.000	0.000
398	A	786	HOH	0	0.048	0.022	20.099	-0.044	-0.044	0.000	0.000	0.000	0.000
399	A	796	HOH	0	0.011	0.000	12.180	-0.093	-0.093	0.000	0.000	0.000	0.000
400	A	799	HOH	0	-0.017	-0.007	11.585	0.196	0.196	0.000	0.000	0.000	0.000
401	A	802	HOH	0	0.005	-0.008	15.751	-0.037	-0.037	0.000	0.000	0.000	0.000
402	A	812	HOH	0	-0.024	-0.036	13.220	0.042	0.042	0.000	0.000	0.000	0.000
403	A	827	HOH	0	0.007	0.000	9.228	-0.085	-0.085	0.000	0.000	0.000	0.000
404	A	830	HOH	0	0.010	0.000	13.941	0.068	0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #405(A:501:Y95 )