FMO DATABASE

FMODB ID: 82J3Y

Calculation Name: 5SAG-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-(1h-imidazol-2-yl)propan-1-amine

ligand 3-letter code: ZQG

PDB ID: 5SAG

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

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:

Apendix: None

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	464
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5906048.603803
FMO2-HF: Nuclear repulsion	5760695.629483
FMO2-HF: Total energy	-145352.97432
FMO2-MP2: Total energy	-145775.32975

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA )

Summations of interaction energy for fragment #1(A:-1:ALA )

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.
-3.176	-1.798	-0.02	-0.6	-0.759	0.003

Interaction energy analysis for fragmet #1(A:-1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	SER	0	0.042	0.011	3.796	-1.226	0.129	-0.019	-0.598	-0.738	0.003
4	A	2	LEU	0	0.058	0.041	6.411	0.142	0.142	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.751	-0.852	8.802	-0.694	-0.694	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.041	-0.019	6.058	0.199	0.199	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.035	-0.015	8.105	0.273	0.273	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.032	0.013	10.304	0.121	0.121	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.009	0.026	10.389	0.087	0.087	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.037	-0.025	8.487	0.295	0.295	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.015	-0.001	12.329	0.087	0.087	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.005	-0.001	15.503	0.045	0.045	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.043	-0.023	14.586	0.072	0.072	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.833	0.902	13.938	0.265	0.265	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.041	0.048	16.460	0.045	0.045	0.000	0.000	0.000	0.000
16	A	14	HIS	1	0.781	0.896	15.295	0.105	0.105	0.000	0.000	0.000	0.000
17	A	15	PHE	0	0.023	-0.001	6.286	0.024	0.024	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.794	-0.863	11.236	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.009	0.010	7.440	0.052	0.052	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.050	-0.012	7.618	-0.185	-0.185	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.009	0.007	5.866	-0.190	-0.190	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.033	0.017	7.061	0.358	0.358	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.864	-0.928	6.011	-2.467	-2.467	0.000	0.000	0.000	0.000
24	A	22	VAL	0	-0.018	0.001	10.167	0.127	0.127	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.005	-0.003	13.214	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.004	0.001	13.738	0.036	0.036	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.029	-0.014	16.115	0.005	0.005	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.017	0.005	15.788	0.006	0.006	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.031	-0.012	19.681	0.010	0.010	0.000	0.000	0.000	0.000
30	A	28	ASN	0	0.035	0.034	23.426	0.005	0.005	0.000	0.000	0.000	0.000
31	A	29	ASN	0	0.088	0.034	22.964	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.007	0.022	22.731	0.012	0.012	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.020	0.001	16.574	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.010	0.005	19.640	0.013	0.013	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.010	-0.019	17.141	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.836	0.907	19.101	0.241	0.241	0.000	0.000	0.000	0.000
37	A	35	VAL	0	-0.014	-0.011	20.291	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.938	-0.971	22.826	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.005	0.005	24.277	0.015	0.015	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.007	-0.001	25.948	0.008	0.008	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.787	-0.823	22.707	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.015	0.020	22.932	0.021	0.021	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.889	-0.960	22.242	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.049	-0.012	17.196	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.013	0.006	19.474	0.012	0.012	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.764	-0.850	21.444	-0.048	-0.048	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.051	-0.008	21.451	0.022	0.022	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.841	0.902	23.222	0.026	0.026	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.001	0.000	21.882	0.017	0.017	0.000	0.000	0.000	0.000
50	A	48	THR	0	0.025	0.016	24.558	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.016	0.027	18.609	0.008	0.008	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.062	0.036	17.563	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.025	0.012	18.367	0.006	0.006	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.019	0.004	12.755	0.009	0.009	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.001	0.010	13.969	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	54	ALA	0	-0.003	-0.001	15.065	0.029	0.029	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.044	0.027	13.817	0.007	0.007	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.704	-0.786	9.194	0.264	0.264	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.030	-0.023	13.289	0.044	0.044	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.073	0.042	15.677	0.006	0.006	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.003	0.009	13.345	0.001	0.001	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.733	0.839	7.894	-0.663	-0.663	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.840	0.937	14.055	0.074	0.074	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.004	0.009	17.412	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.016	0.026	18.328	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.881	0.952	20.632	-0.171	-0.171	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.016	0.015	23.238	0.003	0.003	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.012	0.008	23.106	0.015	0.015	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.002	0.008	26.451	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.691	-0.748	28.312	0.048	0.048	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.022	0.000	27.317	0.006	0.006	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.807	0.918	29.871	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.033	-0.006	32.220	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.023	-0.011	26.382	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASN	0	0.033	0.023	30.302	0.015	0.015	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.026	0.000	32.166	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.030	0.002	32.382	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.020	0.026	32.458	0.006	0.006	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.018	-0.004	26.148	0.010	0.010	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.745	-0.820	26.218	0.147	0.147	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.035	0.000	19.534	0.006	0.006	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.028	0.030	20.184	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.015	0.017	19.034	0.044	0.044	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.047	-0.038	13.458	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.010	-0.008	15.433	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.058	0.040	15.652	0.021	0.021	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.017	0.004	18.341	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	86	TRP	0	0.017	0.000	19.681	0.006	0.006	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.736	-0.842	22.630	0.058	0.058	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.013	-0.024	22.837	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.836	0.944	27.559	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.867	0.918	26.121	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.894	-0.913	26.015	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.021	-0.001	23.460	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.010	0.011	19.829	0.003	0.003	0.000	0.000	0.000	0.000
96	A	94	ALA	0	0.030	0.032	22.301	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	95	HIS	0	-0.039	0.002	22.046	0.014	0.014	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.021	0.012	21.664	0.007	0.007	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.032	0.035	19.012	0.013	0.013	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.001	-0.009	14.434	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.012	-0.007	16.014	0.011	0.011	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.025	0.008	11.964	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.064	-0.010	11.461	0.112	0.112	0.000	0.000	0.000	0.000
104	A	102	CYS	0	-0.020	-0.003	9.823	0.108	0.108	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.027	-0.022	8.006	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.009	-0.004	10.047	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.069	0.018	13.149	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.795	-0.828	11.822	0.888	0.888	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.030	0.021	14.687	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.046	-0.019	16.174	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.813	0.889	9.131	-1.138	-1.138	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.952	0.962	13.933	-0.593	-0.593	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.080	0.032	16.874	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	112	THR	0	0.008	0.015	20.206	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.774	-0.847	16.576	0.585	0.585	0.000	0.000	0.000	0.000
116	A	114	THR	0	0.030	-0.003	21.236	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.001	0.005	19.984	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.012	0.009	20.741	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.006	0.022	23.639	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	118	PRO	0	0.000	-0.018	26.780	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.007	0.030	23.443	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.028	0.013	27.251	0.005	0.005	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.035	-0.016	22.179	0.004	0.004	0.000	0.000	0.000	0.000
124	A	122	PHE	0	0.019	0.006	22.758	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	123	PHE	0	0.000	-0.018	22.350	0.029	0.029	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.689	-0.833	22.232	0.131	0.131	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.006	-0.009	23.378	0.014	0.014	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.701	0.814	23.905	-0.116	-0.116	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.040	-0.004	18.272	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.844	-0.907	19.953	0.182	0.182	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.012	0.016	20.291	0.039	0.039	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.069	0.045	18.644	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.027	0.022	23.164	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.898	-0.937	25.195	0.169	0.169	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.014	0.015	19.838	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.032	0.034	24.501	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.829	0.904	27.294	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	136	ASN	0	-0.063	-0.057	26.460	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.008	0.035	26.094	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.810	0.894	27.678	-0.151	-0.151	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.010	0.005	28.880	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.050	0.020	27.883	0.020	0.020	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.004	0.009	27.923	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.050	-0.013	26.962	0.015	0.015	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.012	0.017	26.235	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.028	-0.047	28.024	0.011	0.011	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.717	-0.825	28.664	0.074	0.074	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.039	0.023	31.539	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	147	SER	0	0.029	0.049	33.630	0.008	0.008	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.037	0.036	31.575	0.005	0.005	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.992	0.990	32.871	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.017	0.007	36.388	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.016	0.004	32.922	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	152	GLN	0	0.031	0.022	37.329	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	153	PRO	0	0.002	0.022	36.973	0.005	0.005	0.000	0.000	0.000	0.000
156	A	154	SER	0	0.015	0.024	37.126	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.004	-0.004	37.017	0.005	0.005	0.000	0.000	0.000	0.000
158	A	156	GLY	0	0.064	0.040	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.018	0.033	34.800	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.989	0.993	36.048	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.023	0.001	34.978	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.012	0.000	29.692	0.006	0.006	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.014	-0.015	27.385	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.004	-0.013	25.095	0.011	0.011	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.027	-0.013	22.700	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.040	0.024	25.264	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.008	0.009	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.038	-0.021	30.631	0.006	0.006	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.013	-0.004	30.741	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.003	-0.009	33.935	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.017	-0.021	33.243	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.933	-0.955	34.098	0.011	0.011	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.016	-0.017	31.941	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.038	-0.018	27.809	0.002	0.002	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.897	0.953	30.317	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	174	THR	0	0.043	0.014	30.149	0.004	0.004	0.000	0.000	0.000	0.000
177	A	175	GLN	0	-0.067	-0.005	32.090	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.073	-0.043	28.510	0.003	0.003	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.039	0.004	32.970	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	178	TYR	0	0.061	0.025	31.748	0.008	0.008	0.000	0.000	0.000	0.000
181	A	179	TYR	0	-0.018	-0.002	31.870	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.883	0.927	32.234	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.791	0.927	30.497	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.048	0.032	32.738	0.007	0.007	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.830	-0.909	33.956	0.117	0.117	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.045	-0.030	33.247	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.064	-0.027	34.239	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.031	-0.023	34.953	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	GLN	0	0.033	0.002	36.656	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	188	GLN	0	-0.008	0.017	38.231	0.003	0.003	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.039	-0.020	35.456	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.009	0.009	40.044	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.840	-0.887	42.431	0.055	0.055	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.049	-0.044	40.437	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	TYR	0	0.002	0.001	43.949	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	PHE	0	-0.009	-0.008	37.807	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.024	-0.020	39.653	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.050	-0.022	40.001	0.001	0.001	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.036	-0.037	36.154	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.722	0.851	38.046	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	199	ASN	0	0.032	0.010	36.827	0.002	0.002	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.025	0.014	40.985	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.018	0.000	42.272	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.915	-0.952	38.958	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	203	PHE	0	-0.007	0.006	42.963	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.868	0.931	40.997	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	205	PRO	0	0.008	0.011	45.887	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.829	0.882	39.673	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.019	-0.042	47.406	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	GLN	0	-0.001	-0.009	50.882	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	MET	0	0.005	0.022	54.034	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.690	-0.824	48.348	0.019	0.019	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.020	-0.011	51.828	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	ASP	-1	-0.767	-0.854	53.901	0.009	0.009	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.020	-0.003	53.654	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.003	-0.014	50.197	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.959	-0.962	54.881	0.002	0.002	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.060	-0.013	57.855	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	217	ALA	0	-0.023	-0.020	60.031	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	MET	0	0.007	-0.007	61.310	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	ASP	-1	-0.905	-0.966	62.285	0.009	0.009	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.825	-0.900	63.899	0.007	0.007	0.000	0.000	0.000	0.000
223	A	221	PHE	0	-0.031	-0.012	56.861	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	ILE	0	-0.001	-0.015	61.623	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.924	-0.934	63.166	0.010	0.010	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.893	0.946	61.000	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	225	TYR	0	-0.090	-0.077	58.669	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.835	0.918	62.117	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.028	-0.003	58.678	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.806	-0.909	62.913	0.013	0.013	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.019	-0.005	65.859	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.014	-0.018	60.212	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ALA	0	0.026	0.022	60.136	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.050	0.011	55.628	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.841	-0.929	58.535	0.013	0.013	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.028	-0.012	59.232	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.016	-0.013	54.469	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.067	-0.032	53.214	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.037	0.001	54.420	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	GLY	0	-0.007	0.026	56.343	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.826	-0.880	57.084	0.009	0.009	0.000	0.000	0.000	0.000
242	A	240	PHE	0	0.018	-0.017	54.783	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.064	-0.055	59.986	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	HIS	0	-0.016	-0.006	62.151	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.001	0.007	60.724	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.029	0.032	56.505	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.017	0.016	53.528	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	-0.004	0.002	56.473	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	GLY	0	-0.001	-0.014	55.488	0.000	0.000	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.037	0.031	51.524	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	HIS	0	-0.026	-0.028	50.011	0.000	0.000	0.000	0.000	0.000	0.000
252	A	250	LEU	0	-0.002	0.005	48.526	0.002	0.002	0.000	0.000	0.000	0.000
253	A	251	LEU	0	-0.023	-0.009	43.020	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.006	0.003	47.180	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.045	0.024	49.516	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.014	0.000	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	ALA	0	-0.002	-0.019	47.584	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.821	0.906	49.313	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.891	0.943	52.766	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	258	PHE	0	-0.043	-0.031	46.845	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.854	0.949	48.096	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.899	-0.937	52.899	0.002	0.002	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.058	-0.035	54.819	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PRO	0	-0.009	-0.003	50.702	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	PHE	0	-0.027	-0.034	48.015	0.001	0.001	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.912	-0.932	46.498	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.044	-0.029	44.500	0.002	0.002	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.909	-0.961	42.936	0.010	0.010	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.819	-0.893	38.534	0.027	0.027	0.000	0.000	0.000	0.000
270	A	268	PHE	0	0.018	0.001	39.424	0.001	0.001	0.000	0.000	0.000	0.000
271	A	269	ILE	0	-0.050	-0.016	36.744	0.002	0.002	0.000	0.000	0.000	0.000
272	A	270	PRO	0	-0.001	0.007	34.481	0.003	0.003	0.000	0.000	0.000	0.000
273	A	271	MET	0	0.005	-0.002	32.966	0.002	0.002	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.717	-0.809	32.192	0.048	0.048	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.003	-0.015	34.101	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	THR	0	-0.003	0.000	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	VAL	0	0.007	0.007	39.681	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.758	0.907	37.183	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.027	0.005	41.994	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.025	0.017	40.357	0.001	0.001	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.074	0.059	45.411	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.046	-0.009	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	THR	0	0.029	-0.006	49.811	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.787	-0.859	52.018	0.003	0.003	0.000	0.000	0.000	0.000
285	A	283	ALA	0	0.000	-0.006	53.136	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLN	0	-0.053	-0.013	55.079	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.054	-0.063	58.358	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	GLY	0	0.016	0.025	57.460	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.036	-0.010	57.832	0.001	0.001	0.000	0.000	0.000	0.000
290	A	288	SER	0	-0.017	-0.029	53.570	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.798	0.880	52.058	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.040	-0.014	50.128	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.005	-0.002	46.828	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	CYS	0	-0.022	-0.001	48.464	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	SER	0	0.003	0.009	46.555	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.018	-0.006	45.195	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	295	ILE	0	-0.025	-0.010	43.694	0.003	0.003	0.000	0.000	0.000	0.000
298	A	296	ASP	-1	-0.749	-0.857	42.338	0.021	0.021	0.000	0.000	0.000	0.000
299	A	297	LEU	0	0.006	0.007	43.573	0.003	0.003	0.000	0.000	0.000	0.000
300	A	298	LEU	0	-0.025	-0.010	46.094	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.013	-0.010	47.612	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.764	-0.875	51.164	0.020	0.020	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.790	-0.867	46.781	0.033	0.033	0.000	0.000	0.000	0.000
304	A	302	PHE	0	-0.032	-0.016	50.407	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	VAL	0	-0.001	-0.009	51.743	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.865	-0.906	52.097	0.030	0.030	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.006	0.012	49.000	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	ILE	0	-0.026	-0.009	53.669	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.805	0.891	56.536	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	308	SER	0	-0.053	-0.018	56.056	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.079	-0.039	54.964	0.002	0.002	0.000	0.000	0.000	0.000
312	A	310	ASP	-1	-0.839	-0.888	59.279	0.023	0.023	0.000	0.000	0.000	0.000
313	A	311	LEU	0	0.029	-0.003	61.332	0.000	0.000	0.000	0.000	0.000	0.000
314	A	312	SER	0	-0.061	-0.061	64.211	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.038	-0.014	63.320	0.000	0.000	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.012	0.012	64.176	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	SER	0	0.007	0.005	60.061	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	LYS	1	0.840	0.919	58.389	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	317	VAL	0	0.016	0.002	52.001	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	VAL	0	-0.016	0.006	52.853	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.840	0.915	47.249	-0.047	-0.047	0.000	0.000	0.000	0.000
322	A	320	VAL	0	0.053	0.025	47.706	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	321	THR	0	-0.023	-0.001	42.924	0.001	0.001	0.000	0.000	0.000	0.000
324	A	322	ILE	0	0.029	0.011	42.128	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.749	-0.819	37.636	0.052	0.052	0.000	0.000	0.000	0.000
326	A	324	TYR	0	-0.009	-0.032	35.751	0.007	0.007	0.000	0.000	0.000	0.000
327	A	325	THR	0	-0.009	-0.013	39.066	0.002	0.002	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.862	-0.925	40.891	0.045	0.045	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.012	-0.006	42.129	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	SER	0	-0.034	-0.018	45.791	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	329	PHE	0	0.019	0.014	48.052	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	330	MET	0	-0.041	-0.009	51.628	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.022	-0.003	54.825	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	332	TRP	0	0.019	-0.009	57.474	0.000	0.000	0.000	0.000	0.000	0.000
335	A	333	CYS	0	-0.012	0.008	61.071	0.000	0.000	0.000	0.000	0.000	0.000
336	A	334	LYS	1	0.851	0.912	64.245	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.850	-0.923	67.965	0.014	0.014	0.000	0.000	0.000	0.000
338	A	336	GLY	0	0.014	0.021	68.035	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	HIS	1	0.817	0.936	66.095	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.038	0.007	59.610	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	GLU	-1	-0.917	-0.965	62.461	0.015	0.015	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.003	-0.027	57.308	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	PHE	0	0.062	0.011	53.298	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.010	0.019	51.928	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	343	PRO	0	0.034	0.019	47.234	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.884	0.930	49.303	-0.037	-0.037	0.000	0.000	0.000	0.000
347	A	345	LEU	0	-0.033	-0.016	47.858	0.002	0.002	0.000	0.000	0.000	0.000
348	A	346	GLN	-1	-0.896	-0.928	44.955	0.035	0.035	0.000	0.000	0.000	0.000
349	A	401	HOH	0	-0.018	-0.011	22.560	0.006	0.006	0.000	0.000	0.000	0.000
350	A	402	HOH	0	-0.020	-0.023	36.474	0.003	0.003	0.000	0.000	0.000	0.000
351	A	403	HOH	0	-0.024	-0.023	23.919	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	405	HOH	0	-0.052	-0.044	21.403	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	407	HOH	0	-0.053	-0.039	27.667	0.004	0.004	0.000	0.000	0.000	0.000
354	A	408	HOH	0	-0.024	-0.039	31.831	0.000	0.000	0.000	0.000	0.000	0.000
355	A	411	HOH	0	-0.027	-0.021	11.289	-0.052	-0.052	0.000	0.000	0.000	0.000
356	A	413	HOH	0	-0.028	-0.036	15.264	0.003	0.003	0.000	0.000	0.000	0.000
357	A	415	HOH	0	-0.037	-0.036	34.505	0.003	0.003	0.000	0.000	0.000	0.000
358	A	416	HOH	0	-0.020	-0.028	13.223	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	418	HOH	0	-0.028	-0.042	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	419	HOH	0	-0.054	-0.047	12.026	0.040	0.040	0.000	0.000	0.000	0.000
361	A	421	HOH	0	-0.010	-0.030	35.736	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	422	HOH	0	-0.041	-0.037	18.437	0.002	0.002	0.000	0.000	0.000	0.000
363	A	423	HOH	0	-0.034	-0.039	19.955	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	426	HOH	0	0.020	-0.011	33.162	0.003	0.003	0.000	0.000	0.000	0.000
365	A	427	HOH	0	-0.010	-0.002	37.795	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	428	HOH	0	0.003	-0.016	40.209	0.001	0.001	0.000	0.000	0.000	0.000
367	A	429	HOH	0	-0.037	-0.018	38.170	0.001	0.001	0.000	0.000	0.000	0.000
368	A	431	HOH	0	0.044	0.012	36.107	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	432	HOH	0	0.011	-0.015	17.473	0.012	0.012	0.000	0.000	0.000	0.000
370	A	435	HOH	0	-0.002	-0.015	23.077	0.004	0.004	0.000	0.000	0.000	0.000
371	A	437	HOH	0	-0.002	0.002	36.582	0.003	0.003	0.000	0.000	0.000	0.000
372	A	438	HOH	0	-0.037	-0.045	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	439	HOH	0	-0.017	-0.022	41.884	0.001	0.001	0.000	0.000	0.000	0.000
374	A	442	HOH	0	-0.043	-0.037	27.798	0.002	0.002	0.000	0.000	0.000	0.000
375	A	446	HOH	0	-0.036	-0.031	14.935	0.036	0.036	0.000	0.000	0.000	0.000
376	A	447	HOH	0	-0.043	-0.026	57.924	0.000	0.000	0.000	0.000	0.000	0.000
377	A	451	HOH	0	-0.013	-0.012	25.142	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	452	HOH	0	-0.028	-0.022	22.615	0.010	0.010	0.000	0.000	0.000	0.000
379	A	453	HOH	0	-0.026	-0.036	7.512	0.157	0.157	0.000	0.000	0.000	0.000
380	A	454	HOH	0	-0.017	-0.019	53.763	0.000	0.000	0.000	0.000	0.000	0.000
381	A	455	HOH	0	0.000	-0.014	26.502	0.001	0.001	0.000	0.000	0.000	0.000
382	A	456	HOH	0	-0.029	-0.033	30.132	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	460	HOH	0	0.004	-0.009	38.046	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	468	HOH	0	0.000	-0.008	24.834	0.000	0.000	0.000	0.000	0.000	0.000
385	A	469	HOH	0	-0.015	-0.014	27.707	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	471	HOH	0	-0.003	-0.013	23.006	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	472	HOH	0	-0.034	-0.034	10.856	-0.053	-0.053	0.000	0.000	0.000	0.000
388	A	475	HOH	0	-0.001	-0.022	21.655	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	476	HOH	0	0.008	-0.006	23.614	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	478	HOH	0	-0.037	-0.030	24.656	0.001	0.001	0.000	0.000	0.000	0.000
391	A	480	HOH	0	0.010	-0.003	25.242	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	481	HOH	0	-0.053	-0.057	34.886	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	482	HOH	0	-0.015	-0.026	31.752	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	486	HOH	0	0.023	0.001	36.656	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	487	HOH	0	0.010	0.001	24.499	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	489	HOH	0	-0.017	-0.030	7.790	-0.011	-0.011	0.000	0.000	0.000	0.000
397	A	492	HOH	0	0.027	0.009	41.614	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	494	HOH	0	-0.023	-0.030	23.084	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	495	HOH	0	-0.047	-0.043	9.347	0.122	0.122	0.000	0.000	0.000	0.000
400	A	496	HOH	0	-0.013	-0.017	38.259	0.000	0.000	0.000	0.000	0.000	0.000
401	A	501	HOH	0	-0.007	-0.019	28.539	0.003	0.003	0.000	0.000	0.000	0.000
402	A	502	HOH	0	-0.028	-0.030	16.181	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	503	HOH	0	-0.070	-0.053	31.651	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	505	HOH	0	-0.002	-0.003	48.512	0.000	0.000	0.000	0.000	0.000	0.000
405	A	506	HOH	0	-0.022	-0.021	18.100	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	509	HOH	0	-0.022	-0.031	35.064	0.002	0.002	0.000	0.000	0.000	0.000
407	A	511	HOH	0	-0.021	-0.013	30.546	0.000	0.000	0.000	0.000	0.000	0.000
408	A	512	HOH	0	0.028	0.029	6.515	0.086	0.086	0.000	0.000	0.000	0.000
409	A	513	HOH	0	0.000	-0.009	20.416	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	516	HOH	0	-0.039	-0.032	34.205	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	517	HOH	0	0.003	-0.016	30.316	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	518	HOH	0	-0.020	-0.021	18.938	-0.015	-0.015	0.000	0.000	0.000	0.000
413	A	525	HOH	0	0.055	0.039	15.612	-0.019	-0.019	0.000	0.000	0.000	0.000
414	A	528	HOH	0	-0.022	-0.023	37.749	0.001	0.001	0.000	0.000	0.000	0.000
415	A	529	HOH	0	-0.014	-0.024	27.821	0.004	0.004	0.000	0.000	0.000	0.000
416	A	534	HOH	0	-0.011	-0.012	27.019	0.002	0.002	0.000	0.000	0.000	0.000
417	A	535	HOH	0	-0.029	-0.030	23.137	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	536	HOH	0	-0.005	-0.012	32.831	0.003	0.003	0.000	0.000	0.000	0.000
419	A	537	HOH	0	-0.042	-0.044	23.958	0.000	0.000	0.000	0.000	0.000	0.000
420	A	538	HOH	0	-0.016	-0.023	36.677	0.000	0.000	0.000	0.000	0.000	0.000
421	A	541	HOH	0	-0.060	-0.050	12.940	0.040	0.040	0.000	0.000	0.000	0.000
422	A	543	HOH	0	-0.019	-0.020	9.444	-0.079	-0.079	0.000	0.000	0.000	0.000
423	A	545	HOH	0	-0.040	-0.029	33.014	0.001	0.001	0.000	0.000	0.000	0.000
424	A	547	HOH	0	-0.025	-0.032	46.377	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	549	HOH	0	-0.019	-0.017	26.951	0.003	0.003	0.000	0.000	0.000	0.000
426	A	554	HOH	0	0.000	-0.006	54.204	0.000	0.000	0.000	0.000	0.000	0.000
427	A	556	HOH	0	-0.005	0.001	18.116	0.011	0.011	0.000	0.000	0.000	0.000
428	A	565	HOH	0	0.000	-0.010	17.232	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	568	HOH	0	-0.040	-0.032	24.005	0.010	0.010	0.000	0.000	0.000	0.000
430	A	570	HOH	0	-0.022	-0.032	4.477	0.242	0.265	-0.001	-0.002	-0.021	0.000
431	A	571	HOH	0	-0.023	-0.017	21.966	0.005	0.005	0.000	0.000	0.000	0.000
432	A	577	HOH	0	-0.025	-0.025	40.076	0.001	0.001	0.000	0.000	0.000	0.000
433	A	578	HOH	0	0.014	0.004	39.643	0.001	0.001	0.000	0.000	0.000	0.000
434	A	579	HOH	0	0.014	-0.005	22.033	0.006	0.006	0.000	0.000	0.000	0.000
435	A	581	HOH	0	-0.012	-0.021	39.653	0.000	0.000	0.000	0.000	0.000	0.000
436	A	582	HOH	0	-0.033	-0.017	40.813	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	584	HOH	0	0.025	0.002	38.872	0.000	0.000	0.000	0.000	0.000	0.000
438	A	586	HOH	0	-0.029	-0.027	37.930	0.001	0.001	0.000	0.000	0.000	0.000
439	A	591	HOH	0	0.013	0.002	27.135	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	592	HOH	0	-0.002	0.002	24.838	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	593	HOH	0	-0.005	-0.012	27.986	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	594	HOH	0	-0.016	-0.023	26.172	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	595	HOH	0	0.033	0.018	40.455	0.000	0.000	0.000	0.000	0.000	0.000
444	A	596	HOH	0	-0.008	-0.014	20.729	-0.012	-0.012	0.000	0.000	0.000	0.000
445	A	599	HOH	0	-0.006	-0.011	10.428	-0.080	-0.080	0.000	0.000	0.000	0.000
446	A	601	HOH	0	-0.004	-0.006	23.987	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	603	HOH	0	-0.052	-0.045	26.684	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	608	HOH	0	-0.046	-0.040	19.356	-0.011	-0.011	0.000	0.000	0.000	0.000
449	A	624	HOH	0	-0.055	-0.046	19.908	-0.012	-0.012	0.000	0.000	0.000	0.000
450	A	628	HOH	0	0.010	0.001	17.275	-0.013	-0.013	0.000	0.000	0.000	0.000
451	A	630	HOH	0	-0.033	-0.036	29.637	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	634	HOH	0	-0.018	-0.016	28.266	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	636	HOH	0	-0.048	-0.039	22.742	0.004	0.004	0.000	0.000	0.000	0.000
454	A	637	HOH	0	0.012	-0.011	39.992	0.002	0.002	0.000	0.000	0.000	0.000
455	A	642	HOH	0	-0.017	-0.021	23.836	0.001	0.001	0.000	0.000	0.000	0.000
456	A	658	HOH	0	0.006	0.010	32.762	0.001	0.001	0.000	0.000	0.000	0.000
457	A	663	HOH	0	0.009	-0.009	29.021	0.004	0.004	0.000	0.000	0.000	0.000
458	A	675	HOH	0	-0.022	-0.030	43.498	0.000	0.000	0.000	0.000	0.000	0.000
459	A	690	HOH	0	-0.021	-0.032	25.663	0.005	0.005	0.000	0.000	0.000	0.000
460	A	691	HOH	0	-0.034	-0.027	16.846	-0.019	-0.019	0.000	0.000	0.000	0.000
461	A	731	HOH	0	-0.042	-0.040	10.852	-0.036	-0.036	0.000	0.000	0.000	0.000
462	A	742	HOH	0	0.006	0.000	13.524	0.060	0.060	0.000	0.000	0.000	0.000
463	A	743	HOH	0	-0.021	-0.015	22.772	0.006	0.006	0.000	0.000	0.000	0.000
464	A	755	HOH	0	-0.009	-0.021	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA )