FMO DATABASE

FMODB ID: KR5G3

Calculation Name: 7JN2-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-amino-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: Y41

PDB ID: 7JN2

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	401
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5004199.111335
FMO2-HF: Nuclear repulsion	4870336.673123
FMO2-HF: Total energy	-133862.438212
FMO2-MP2: Total energy	-134242.696807

3D Structure

Snapshot

Ligand structure

Y41

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.
-134.484	-94.815	75.450	-35.300	-79.816	0.056

Interactive mode: IFIE and PIEDA for fragment #401(A:501:Y41 )

Summations of interaction energy for fragment #401(A:501:Y41 )

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.
-134.484	-94.815	75.45	-35.3	-79.816	-0.056

Interaction energy analysis for fragmet #401(A:501:Y41 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.003

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	4	THR	0	-0.028	-0.020	46.321	0.005	0.005	0.000	0.000	0.000	0.000
2	A	5	ILE	0	-0.064	-0.031	40.538	0.001	0.001	0.000	0.000	0.000	0.000
3	A	6	LYS	1	0.961	0.981	43.945	0.199	0.199	0.000	0.000	0.000	0.000
4	A	7	VAL	0	-0.014	0.010	38.269	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	8	PHE	0	0.011	0.002	37.328	0.010	0.010	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.008	0.005	34.629	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.053	0.023	30.813	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.037	0.022	28.538	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.742	-0.844	27.717	-0.543	-0.543	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.073	-0.037	29.344	0.009	0.009	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.032	-0.003	30.743	0.010	0.010	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.031	-0.027	33.589	0.050	0.050	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.048	-0.011	34.615	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	17	HIS	0	-0.023	-0.015	35.681	0.035	0.035	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.054	-0.028	39.245	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.003	0.007	38.589	0.016	0.016	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.045	-0.033	42.138	0.003	0.003	0.000	0.000	0.000	0.000
18	A	21	VAL	0	-0.005	0.011	39.780	0.000	0.000	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.780	-0.884	43.184	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	23	MET	0	-0.018	-0.010	43.193	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.103	-0.070	44.000	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.022	-0.022	41.791	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.068	-0.050	35.980	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.093	0.024	34.685	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	GLY	0	-0.008	-0.007	34.038	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.066	-0.027	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	GLN	0	0.003	0.022	38.269	0.006	0.006	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.009	-0.011	34.697	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.031	0.034	32.955	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.039	-0.040	27.809	0.006	0.006	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.022	0.020	29.928	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	TYR	0	-0.054	-0.040	24.806	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.038	0.022	28.820	0.010	0.010	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.902	-0.938	27.572	-0.441	-0.441	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.045	-0.001	24.103	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.035	-0.019	24.228	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.816	-0.879	25.636	-0.388	-0.388	0.000	0.000	0.000	0.000
38	A	41	VAL	0	-0.012	-0.007	27.487	0.030	0.030	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.034	-0.004	29.238	0.021	0.021	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.894	0.938	29.686	0.271	0.271	0.000	0.000	0.000	0.000
41	A	44	ILE	0	0.021	0.010	32.494	0.019	0.019	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.912	0.971	35.836	0.166	0.166	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.025	0.019	38.605	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	HIS	0	-0.052	-0.018	37.887	0.012	0.012	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.075	0.020	41.066	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	SER	0	-0.011	-0.003	40.055	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.038	0.022	35.959	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.803	-0.907	39.151	-0.227	-0.227	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.011	-0.004	41.266	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.851	0.938	35.728	0.276	0.276	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.023	0.007	32.735	0.017	0.017	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.058	-0.035	32.262	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.035	0.019	26.690	0.010	0.010	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.008	-0.004	29.967	0.017	0.017	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.033	-0.017	25.884	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.011	-0.013	27.769	0.029	0.029	0.000	0.000	0.000	0.000
57	A	60	ASN	0	-0.045	-0.015	30.696	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.757	-0.882	33.544	-0.311	-0.311	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.845	-0.894	34.200	-0.379	-0.379	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.015	0.004	34.538	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.009	0.013	32.223	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.812	0.888	30.031	0.332	0.332	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.037	0.037	29.764	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.766	-0.871	30.752	-0.439	-0.439	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.002	-0.003	26.715	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	69	PHE	0	-0.044	-0.021	24.566	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.915	-0.955	26.464	-0.519	-0.519	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.017	0.005	26.125	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	72	TYR	0	-0.078	-0.064	21.952	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	73	HIS	0	-0.066	-0.020	21.745	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	74	THR	0	0.020	0.006	19.610	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.029	0.015	22.296	0.027	0.027	0.000	0.000	0.000	0.000
73	A	76	ASP	-1	-0.762	-0.815	18.225	-0.891	-0.891	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.040	0.010	21.662	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.033	-0.012	18.776	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	PHE	0	0.014	0.008	17.100	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.033	0.016	19.859	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.040	0.013	21.825	0.001	0.001	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.766	0.874	14.650	1.277	1.277	0.000	0.000	0.000	0.000
80	A	83	TYR	0	0.025	-0.002	17.352	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.004	0.017	18.874	0.008	0.008	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.003	0.005	17.993	0.056	0.056	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.046	0.030	15.321	0.033	0.033	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.011	0.006	16.848	0.022	0.022	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.041	-0.021	19.976	0.074	0.074	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.050	-0.016	16.428	0.118	0.118	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.006	-0.004	15.527	0.079	0.079	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.926	0.953	18.022	0.553	0.553	0.000	0.000	0.000	0.000
89	A	92	LYS	1	0.805	0.906	20.173	0.602	0.602	0.000	0.000	0.000	0.000
90	A	93	TRP	0	-0.077	-0.041	12.257	0.038	0.038	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.845	0.924	19.033	0.533	0.533	0.000	0.000	0.000	0.000
92	A	95	TYR	0	0.042	-0.011	17.345	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.022	0.004	19.851	0.047	0.047	0.000	0.000	0.000	0.000
94	A	97	GLN	0	0.101	0.057	21.866	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.011	-0.003	19.714	0.068	0.068	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.018	-0.009	21.336	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.004	-0.003	22.992	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.016	0.011	18.182	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	102	THR	0	0.003	-0.014	20.367	0.045	0.045	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.014	-0.009	16.901	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.016	-0.017	13.577	0.025	0.025	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.907	0.986	15.832	0.361	0.361	0.000	0.000	0.000	0.000
103	A	106	TRP	0	0.033	0.002	13.285	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.009	-0.004	13.056	0.146	0.146	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.768	-0.865	11.995	-0.919	-0.919	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.008	-0.008	6.681	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	110	ASN	0	0.061	0.033	7.223	-0.604	-0.604	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.007	0.019	7.504	-0.364	-0.364	0.000	0.000	0.000	0.000
109	A	112	TYR	0	0.025	0.002	5.412	-0.167	-0.167	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.008	0.009	7.555	0.032	0.032	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.006	0.004	10.474	0.187	0.187	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.012	0.004	7.802	0.214	0.214	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.015	0.018	10.516	0.165	0.165	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.019	0.003	11.684	0.222	0.222	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.008	-0.001	13.600	0.179	0.179	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.000	-0.006	11.830	0.158	0.158	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.006	0.005	14.364	0.162	0.162	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.067	-0.019	16.895	0.223	0.223	0.000	0.000	0.000	0.000
119	A	122	GLN	0	-0.056	0.002	15.981	0.215	0.215	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.016	0.011	15.129	0.057	0.057	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.820	-0.857	19.206	-0.736	-0.736	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.007	0.015	17.390	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.905	0.970	21.353	0.800	0.800	0.000	0.000	0.000	0.000
124	A	127	PHE	0	0.010	-0.016	17.440	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.002	-0.010	22.230	0.124	0.124	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.073	0.051	20.548	0.058	0.058	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.018	0.017	23.847	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.021	0.031	22.796	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.017	-0.012	17.610	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	133	GLN	0	0.024	0.013	21.677	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.759	-0.844	24.511	-0.635	-0.635	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.022	-0.015	21.877	0.024	0.024	0.000	0.000	0.000	0.000
133	A	136	TYR	0	-0.028	-0.019	19.934	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.023	0.006	22.707	0.019	0.019	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.873	0.925	25.244	0.597	0.597	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.017	-0.019	20.671	0.026	0.026	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.824	0.927	22.116	0.855	0.855	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.040	-0.008	24.057	0.039	0.039	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.030	0.021	24.473	0.051	0.051	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.921	-0.932	24.334	-0.547	-0.547	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.048	0.021	19.222	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.006	0.013	19.292	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.067	0.033	19.176	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.036	0.027	18.158	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	148	CYS	0	-0.046	-0.025	15.030	-0.168	-0.168	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.025	0.001	14.773	-0.168	-0.168	0.000	0.000	0.000	0.000
147	A	150	LEU	0	0.036	0.021	15.986	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.016	0.003	11.533	-0.134	-0.134	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.020	-0.002	9.959	-0.233	-0.233	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.029	0.027	12.041	-0.144	-0.144	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.010	-0.035	14.218	0.009	0.009	0.000	0.000	0.000	0.000
152	A	155	CYS	0	-0.078	-0.025	8.523	-0.130	-0.130	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.037	-0.002	8.962	-0.074	-0.074	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.820	0.917	3.205	8.597	9.016	0.010	-0.105	-0.324	0.000
155	A	158	THR	0	-0.065	-0.035	9.334	0.450	0.450	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.044	0.016	9.867	-0.296	-0.296	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.032	-0.008	10.023	0.209	0.209	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.793	-0.832	6.085	-2.103	-2.103	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.027	0.029	2.631	-1.367	-0.499	0.248	-0.231	-0.886	0.000
160	A	163	GLY	0	0.040	0.018	2.929	-5.378	-2.929	0.868	-1.247	-2.069	-0.013
161	A	164	ASP	-1	-0.707	-0.819	1.809	-39.053	-36.377	17.726	-7.944	-12.459	-0.075
162	A	165	VAL	0	0.010	0.001	4.260	0.553	1.172	0.033	-0.099	-0.553	0.002
163	A	166	ARG	1	0.855	0.914	4.100	7.535	8.041	0.000	-0.036	-0.470	0.000
164	A	167	GLU	-1	-0.803	-0.855	3.060	-14.015	-12.330	0.122	-0.859	-0.947	-0.007
165	A	168	THR	0	0.008	-0.022	6.492	1.490	1.490	0.000	0.000	0.000	0.000
166	A	169	MET	0	-0.044	-0.025	8.815	0.853	0.853	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.011	-0.003	9.598	0.639	0.639	0.000	0.000	0.000	0.000
168	A	171	TYR	0	0.016	0.009	7.322	0.792	0.792	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.011	0.003	12.060	0.431	0.431	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.016	-0.011	12.777	0.271	0.271	0.000	0.000	0.000	0.000
171	A	174	GLN	0	0.004	0.006	12.550	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.023	0.016	15.217	0.284	0.284	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.021	0.019	18.720	0.101	0.101	0.000	0.000	0.000	0.000
174	A	177	ASN	0	-0.040	0.006	20.827	0.043	0.043	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.010	-0.003	18.031	0.021	0.021	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.751	-0.847	22.512	-0.765	-0.765	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.051	-0.034	25.557	0.057	0.057	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.085	-0.012	21.547	0.012	0.012	0.000	0.000	0.000	0.000
179	A	182	LYS	1	0.800	0.873	23.630	0.421	0.421	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.822	0.924	15.269	0.883	0.883	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.027	-0.006	22.176	0.007	0.007	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.002	0.000	18.096	0.005	0.005	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.022	-0.009	22.456	0.012	0.012	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.010	-0.003	20.836	0.006	0.006	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.043	0.026	23.439	0.006	0.006	0.000	0.000	0.000	0.000
186	A	189	CYS	0	-0.064	-0.036	24.874	0.037	0.037	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.946	0.958	26.537	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	191	THR	0	0.035	0.018	28.794	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	CYS	0	0.027	-0.008	27.100	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.058	0.047	29.613	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	194	GLN	0	0.014	0.012	27.863	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.003	0.006	24.865	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	196	GLN	0	0.028	0.010	25.190	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.024	-0.011	22.163	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.028	-0.026	23.819	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.004	0.005	17.465	0.010	0.010	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.977	0.968	21.438	0.560	0.560	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.085	0.060	20.569	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.029	0.001	14.436	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.883	-0.921	15.476	-1.003	-1.003	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.053	-0.026	16.565	0.079	0.079	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.016	0.008	15.431	0.078	0.078	0.000	0.000	0.000	0.000
203	A	206	MET	0	-0.011	0.017	9.623	0.004	0.004	0.000	0.000	0.000	0.000
204	A	207	TYR	0	-0.015	-0.014	11.663	0.189	0.189	0.000	0.000	0.000	0.000
205	A	208	MET	0	-0.004	0.022	2.964	-0.891	-0.274	0.145	-0.137	-0.624	0.001
206	A	209	GLY	0	-0.030	-0.026	8.093	0.237	0.237	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.053	-0.033	9.098	0.298	0.298	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.044	0.037	7.382	-0.285	-0.285	0.000	0.000	0.000	0.000
209	A	212	SER	0	-0.026	0.009	11.356	-0.126	-0.126	0.000	0.000	0.000	0.000
210	A	213	TYR	0	0.012	-0.041	15.233	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.853	-0.938	17.449	-0.225	-0.225	0.000	0.000	0.000	0.000
212	A	215	GLN	0	-0.046	-0.031	16.932	0.028	0.028	0.000	0.000	0.000	0.000
213	A	216	PHE	0	0.009	0.005	16.064	0.020	0.020	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.848	0.934	18.100	0.345	0.345	0.000	0.000	0.000	0.000
215	A	218	LYS	1	0.928	0.980	21.497	0.094	0.094	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.015	0.003	20.577	0.016	0.016	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.039	-0.008	15.116	0.049	0.049	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.002	0.009	16.958	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	222	ILE	0	0.005	0.002	14.783	0.023	0.023	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.063	0.033	15.382	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	CYS	0	-0.021	-0.005	18.253	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.057	0.023	21.263	0.036	0.036	0.000	0.000	0.000	0.000
223	A	226	CYS	0	-0.074	-0.025	22.612	0.023	0.023	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.025	0.009	23.134	0.013	0.013	0.000	0.000	0.000	0.000
225	A	228	LYS	1	0.893	0.935	22.151	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	229	GLN	0	0.040	0.024	16.825	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.045	-0.024	20.434	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.019	-0.010	20.189	0.026	0.026	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.952	0.992	16.123	0.329	0.329	0.000	0.000	0.000	0.000
230	A	233	TYR	0	0.042	0.025	19.639	0.022	0.022	0.000	0.000	0.000	0.000
231	A	234	LEU	0	-0.027	0.002	19.859	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	235	VAL	0	0.007	0.006	21.914	0.033	0.033	0.000	0.000	0.000	0.000
233	A	236	GLN	0	0.017	-0.004	24.639	0.009	0.009	0.000	0.000	0.000	0.000
234	A	237	GLN	0	-0.009	-0.006	20.074	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.783	-0.864	23.988	-0.389	-0.389	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.033	0.000	20.082	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	240	PRO	0	0.015	0.023	21.408	0.038	0.038	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.020	0.025	15.277	0.011	0.011	0.000	0.000	0.000	0.000
239	A	242	VAL	0	-0.017	0.013	16.279	0.002	0.002	0.000	0.000	0.000	0.000
240	A	243	MET	0	-0.021	0.008	7.669	0.066	0.066	0.000	0.000	0.000	0.000
241	A	244	MET	0	-0.069	0.014	11.527	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.029	-0.008	6.061	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.008	0.005	6.127	0.120	0.120	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.050	0.045	2.596	-3.043	-0.121	1.706	-1.300	-3.328	0.012
245	A	248	PRO	0	0.022	0.044	2.501	-8.357	-5.000	5.524	-1.436	-7.446	0.020
246	A	249	ALA	0	0.005	0.017	5.042	0.335	0.484	0.000	-0.014	-0.135	0.000
247	A	250	GLN	0	-0.025	-0.020	8.452	-0.527	-0.527	0.000	0.000	0.000	0.000
248	A	251	TYR	0	-0.001	0.001	11.019	0.014	0.014	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.902	-0.956	12.807	0.075	0.075	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.046	-0.008	12.099	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.840	0.913	16.110	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	HIS	0	0.018	0.005	19.791	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.023	0.018	21.441	0.028	0.028	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.105	-0.064	19.430	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	PHE	0	-0.050	-0.024	14.548	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	259	THR	0	-0.035	-0.003	16.940	0.039	0.039	0.000	0.000	0.000	0.000
257	A	260	CYS	0	0.000	0.009	13.140	0.042	0.042	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.002	-0.002	10.412	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	262	SER	0	0.006	-0.002	5.776	0.229	0.229	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.727	-0.826	6.793	0.018	0.018	0.000	0.000	0.000	0.000
261	A	264	TYR	0	-0.042	-0.027	2.485	-9.884	-2.922	4.255	-2.569	-8.648	-0.022
262	A	265	THR	0	-0.038	-0.029	5.106	0.987	1.093	0.000	-0.003	-0.102	0.000
263	A	266	GLY	0	0.026	0.012	5.563	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	267	ASN	0	0.025	0.011	3.027	-2.566	-1.023	0.105	-0.692	-0.956	-0.006
265	A	268	TYR	0	0.086	0.043	2.517	-10.647	-1.483	8.147	-4.390	-12.921	0.009
266	A	269	GLN	0	0.000	-0.013	1.804	-26.997	-34.109	28.707	-7.115	-14.480	0.077
267	A	270	CYS	0	-0.094	-0.052	3.713	-7.578	-7.541	0.053	0.874	-0.964	0.004
268	A	271	GLY	0	0.001	0.007	4.215	-1.736	-1.535	0.000	-0.012	-0.189	0.000
269	A	272	HIS	0	-0.028	-0.021	5.547	-1.264	-1.264	0.000	0.000	0.000	0.000
270	A	273	TYR	0	0.023	-0.014	2.636	-2.544	-0.845	1.023	-0.681	-2.041	-0.005
271	A	274	LYS	1	0.851	0.955	7.138	0.436	0.436	0.000	0.000	0.000	0.000
272	A	275	HIS	0	0.036	0.019	9.017	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	276	ILE	0	0.005	0.011	11.575	0.215	0.215	0.000	0.000	0.000	0.000
274	A	277	THR	0	0.003	-0.022	13.855	-0.075	-0.075	0.000	0.000	0.000	0.000
275	A	278	SER	0	0.011	0.000	16.791	0.116	0.116	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.881	0.944	19.749	0.559	0.559	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.726	-0.835	23.069	-0.284	-0.284	0.000	0.000	0.000	0.000
278	A	281	THR	0	-0.003	-0.004	23.396	0.043	0.043	0.000	0.000	0.000	0.000
279	A	282	LEU	0	-0.012	0.017	17.921	-0.063	-0.063	0.000	0.000	0.000	0.000
280	A	283	TYR	0	-0.034	-0.054	19.015	0.060	0.060	0.000	0.000	0.000	0.000
281	A	284	CYS	0	-0.043	-0.014	13.739	-0.069	-0.069	0.000	0.000	0.000	0.000
282	A	285	ILE	0	0.032	0.004	14.880	0.073	0.073	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.778	-0.883	13.592	-0.640	-0.640	0.000	0.000	0.000	0.000
284	A	287	GLY	0	0.057	0.024	14.425	0.113	0.113	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.064	-0.029	16.110	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.046	-0.009	18.212	0.053	0.053	0.000	0.000	0.000	0.000
287	A	290	LEU	0	-0.007	0.003	18.203	-0.067	-0.067	0.000	0.000	0.000	0.000
288	A	291	THR	0	-0.015	-0.004	18.494	0.068	0.068	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.893	0.959	19.894	0.173	0.173	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.027	-0.023	20.095	0.030	0.030	0.000	0.000	0.000	0.000
291	A	294	SER	0	0.016	0.008	22.011	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.846	-0.912	20.851	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	296	TYR	0	0.001	-0.033	11.554	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.967	0.976	15.023	-0.418	-0.418	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.038	0.024	12.120	0.004	0.004	0.000	0.000	0.000	0.000
296	A	299	PRO	0	-0.031	-0.002	7.157	0.046	0.046	0.000	0.000	0.000	0.000
297	A	300	ILE	0	0.031	0.026	7.178	-0.355	-0.355	0.000	0.000	0.000	0.000
298	A	301	THR	0	0.008	0.002	2.479	-1.428	-0.564	1.498	-0.541	-1.821	-0.003
299	A	302	ASP	-1	-0.671	-0.793	4.777	-5.708	-5.583	0.000	-0.006	-0.119	0.000
300	A	303	VAL	0	-0.016	-0.003	7.501	0.257	0.257	0.000	0.000	0.000	0.000
301	A	304	PHE	0	0.026	0.009	9.855	-0.071	-0.071	0.000	0.000	0.000	0.000
302	A	305	TYR	0	-0.011	-0.037	13.964	0.200	0.200	0.000	0.000	0.000	0.000
303	A	306	LYS	1	0.887	0.937	17.541	0.623	0.623	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.728	-0.803	20.890	-0.441	-0.441	0.000	0.000	0.000	0.000
305	A	308	ASN	0	-0.025	-0.012	22.817	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	309	SER	0	-0.019	-0.018	26.038	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	310	TYR	0	-0.009	-0.008	24.672	0.033	0.033	0.000	0.000	0.000	0.000
308	A	311	THR	0	-0.011	-0.011	26.983	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	312	THR	0	-0.018	-0.005	26.646	0.023	0.023	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.013	-0.017	28.347	0.005	0.005	0.000	0.000	0.000	0.000
311	A	314	ILE	0	-0.056	-0.031	26.184	0.021	0.021	0.000	0.000	0.000	0.000
312	A	315	LYS	0	0.018	0.023	30.319	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	605	HOH	0	-0.016	-0.007	24.499	0.001	0.001	0.000	0.000	0.000	0.000
314	A	610	HOH	0	-0.028	-0.036	23.674	0.014	0.014	0.000	0.000	0.000	0.000
315	A	611	HOH	0	-0.009	-0.016	26.969	0.001	0.001	0.000	0.000	0.000	0.000
316	A	615	HOH	0	-0.028	-0.029	3.041	0.439	1.272	0.409	-0.460	-0.783	-0.001
317	A	619	HOH	0	-0.036	-0.029	19.086	-0.010	-0.010	0.000	0.000	0.000	0.000
318	A	620	HOH	0	0.015	0.001	12.701	0.068	0.068	0.000	0.000	0.000	0.000
319	A	623	HOH	0	-0.020	-0.023	12.736	0.032	0.032	0.000	0.000	0.000	0.000
320	A	624	HOH	0	-0.014	-0.010	22.642	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	628	HOH	0	-0.017	-0.025	17.273	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	631	HOH	0	-0.022	-0.025	6.665	-0.129	-0.129	0.000	0.000	0.000	0.000
323	A	637	HOH	0	-0.018	-0.031	9.412	0.094	0.094	0.000	0.000	0.000	0.000
324	A	639	HOH	0	-0.030	-0.039	2.231	-3.197	-2.058	1.558	-1.243	-1.453	-0.012
325	A	640	HOH	0	-0.025	-0.030	22.849	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	642	HOH	0	-0.034	-0.023	20.648	0.027	0.027	0.000	0.000	0.000	0.000
327	A	644	HOH	0	-0.025	-0.033	22.213	0.006	0.006	0.000	0.000	0.000	0.000
328	A	645	HOH	0	-0.026	-0.030	29.740	0.011	0.011	0.000	0.000	0.000	0.000
329	A	646	HOH	0	-0.043	-0.034	15.662	0.026	0.026	0.000	0.000	0.000	0.000
330	A	647	HOH	0	-0.018	-0.014	19.067	0.033	0.033	0.000	0.000	0.000	0.000
331	A	648	HOH	0	-0.019	-0.032	22.305	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	650	HOH	0	-0.040	-0.038	2.964	-1.429	-0.927	0.077	-0.232	-0.347	-0.001
333	A	653	HOH	0	-0.003	-0.009	22.407	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	656	HOH	0	0.001	-0.012	3.148	-2.539	-1.911	0.065	-0.306	-0.387	-0.002
335	A	657	HOH	0	-0.022	-0.021	24.298	0.010	0.010	0.000	0.000	0.000	0.000
336	A	660	HOH	0	-0.039	-0.032	28.915	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	663	HOH	0	-0.040	-0.033	6.094	-0.647	-0.647	0.000	0.000	0.000	0.000
338	A	664	HOH	0	-0.036	-0.037	21.594	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	666	HOH	0	-0.053	-0.036	24.589	0.000	0.000	0.000	0.000	0.000	0.000
340	A	668	HOH	0	-0.007	-0.009	7.542	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	670	HOH	0	-0.017	-0.016	7.132	-0.228	-0.228	0.000	0.000	0.000	0.000
342	A	671	HOH	0	-0.010	-0.040	3.204	-0.226	0.129	0.012	-0.130	-0.236	0.000
343	A	672	HOH	0	-0.038	-0.028	27.487	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	673	HOH	0	-0.040	-0.030	13.877	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	676	HOH	0	-0.037	-0.031	30.577	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	677	HOH	0	-0.017	-0.029	20.213	0.015	0.015	0.000	0.000	0.000	0.000
347	A	678	HOH	0	-0.057	-0.052	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	682	HOH	0	-0.016	-0.024	23.377	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	683	HOH	0	-0.030	-0.023	8.453	0.157	0.157	0.000	0.000	0.000	0.000
350	A	684	HOH	0	0.016	0.014	22.956	0.002	0.002	0.000	0.000	0.000	0.000
351	A	688	HOH	0	-0.030	-0.035	5.804	-0.643	-0.643	0.000	0.000	0.000	0.000
352	A	690	HOH	0	-0.025	-0.032	19.437	0.007	0.007	0.000	0.000	0.000	0.000
353	A	692	HOH	0	-0.018	-0.025	21.395	0.011	0.011	0.000	0.000	0.000	0.000
354	A	693	HOH	0	-0.008	-0.014	15.020	-0.078	-0.078	0.000	0.000	0.000	0.000
355	A	694	HOH	0	-0.025	-0.024	25.278	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	696	HOH	0	0.013	0.006	6.289	-0.542	-0.542	0.000	0.000	0.000	0.000
357	A	698	HOH	0	0.008	-0.007	8.753	-0.064	-0.064	0.000	0.000	0.000	0.000
358	A	699	HOH	0	-0.042	-0.046	10.700	-0.042	-0.042	0.000	0.000	0.000	0.000
359	A	700	HOH	0	-0.036	-0.030	26.663	0.004	0.004	0.000	0.000	0.000	0.000
360	A	702	HOH	0	-0.010	-0.014	16.929	0.021	0.021	0.000	0.000	0.000	0.000
361	A	704	HOH	0	0.020	0.005	4.550	-0.756	-0.700	0.000	-0.008	-0.048	0.000
362	A	705	HOH	0	-0.011	-0.006	25.006	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	708	HOH	0	0.002	-0.007	9.062	0.165	0.165	0.000	0.000	0.000	0.000
364	A	709	HOH	0	-0.009	-0.019	14.562	0.086	0.086	0.000	0.000	0.000	0.000
365	A	710	HOH	0	0.004	-0.027	14.030	0.047	0.047	0.000	0.000	0.000	0.000
366	A	713	HOH	0	-0.013	-0.014	37.089	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	715	HOH	0	-0.001	-0.013	21.182	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	716	HOH	0	-0.018	-0.013	12.908	0.012	0.012	0.000	0.000	0.000	0.000
369	A	723	HOH	0	-0.009	-0.006	3.398	0.253	0.899	0.058	-0.335	-0.368	-0.002
370	A	725	HOH	0	0.002	-0.002	23.696	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	726	HOH	0	-0.006	-0.016	2.528	-1.226	1.164	1.497	-1.812	-2.075	-0.020
372	A	727	HOH	0	-0.043	-0.039	2.914	-0.740	0.325	0.116	-0.588	-0.593	-0.002
373	A	729	HOH	0	-0.012	-0.014	10.924	0.070	0.070	0.000	0.000	0.000	0.000
374	A	730	HOH	0	-0.005	-0.005	23.235	0.009	0.009	0.000	0.000	0.000	0.000
375	A	733	HOH	0	-0.020	-0.013	23.145	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	734	HOH	0	0.025	0.016	24.006	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	740	HOH	0	-0.011	-0.014	8.710	-0.250	-0.250	0.000	0.000	0.000	0.000
378	A	749	HOH	0	-0.038	-0.036	19.230	0.029	0.029	0.000	0.000	0.000	0.000
379	A	750	HOH	0	0.043	0.028	23.665	-0.023	-0.023	0.000	0.000	0.000	0.000
380	A	751	HOH	0	-0.006	-0.009	2.345	-1.149	1.050	1.488	-1.643	-2.044	-0.010
381	A	756	HOH	0	-0.001	0.000	18.513	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	759	HOH	0	-0.023	-0.017	14.647	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	761	HOH	0	-0.020	-0.032	12.479	0.014	0.014	0.000	0.000	0.000	0.000
384	A	762	HOH	0	0.052	0.025	19.991	-0.033	-0.033	0.000	0.000	0.000	0.000
385	A	763	HOH	0	0.005	0.002	25.161	0.016	0.016	0.000	0.000	0.000	0.000
386	A	765	HOH	0	0.002	-0.006	11.266	-0.096	-0.096	0.000	0.000	0.000	0.000
387	A	768	HOH	0	-0.030	-0.032	24.224	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	769	HOH	0	0.028	0.020	16.948	0.016	0.016	0.000	0.000	0.000	0.000
389	A	771	HOH	0	-0.038	-0.025	16.935	0.039	0.039	0.000	0.000	0.000	0.000
390	A	773	HOH	0	-0.049	-0.044	24.791	0.018	0.018	0.000	0.000	0.000	0.000
391	A	786	HOH	0	0.015	0.004	12.587	-0.063	-0.063	0.000	0.000	0.000	0.000
392	A	789	HOH	0	0.005	-0.014	30.576	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	792	HOH	0	0.032	0.026	11.118	-0.064	-0.064	0.000	0.000	0.000	0.000
394	A	798	HOH	0	0.014	0.002	15.841	-0.065	-0.065	0.000	0.000	0.000	0.000
395	A	800	HOH	0	-0.010	-0.016	24.317	0.024	0.024	0.000	0.000	0.000	0.000
396	A	803	HOH	0	0.005	-0.005	14.715	-0.030	-0.030	0.000	0.000	0.000	0.000
397	A	804	HOH	0	-0.015	-0.020	36.417	0.005	0.005	0.000	0.000	0.000	0.000
398	A	808	HOH	0	0.009	0.001	9.482	-0.099	-0.099	0.000	0.000	0.000	0.000
399	A	809	HOH	0	-0.017	-0.016	14.520	0.005	0.005	0.000	0.000	0.000	0.000
400	A	810	HOH	0	-0.049	-0.029	30.845	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #401(A:501:Y41 )