FMO DATABASE

FMODB ID: JM5G9

Calculation Name: 7AWW-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2,6-dichloro-n-imidazolidin-2-ylideneaniline

ligand 3-letter code: CLU

PDB ID: 7AWW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	409
LigandCharge	CLU=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4801128.218816
FMO2-HF: Nuclear repulsion	4669878.501923
FMO2-HF: Total energy	-131249.716893
FMO2-MP2: Total energy	-131615.524657

3D Structure

Snapshot

Ligand structure

CLU

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.
-155.364	-147.816	29.741	-14.348	-22.940	0.117

Interactive mode: IFIE and PIEDA for fragment #409(A:401:CLU )

Summations of interaction energy for fragment #409(A:401:CLU )

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.
-155.364	-147.816	29.741	-14.348	-22.94	-0.117

Interaction energy analysis for fragmet #409(A:401:CLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.934

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	1	SER	0	0.008	0.006	36.170	0.116	0.116	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.021	36.437	-0.116	-0.116	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.016	0.000	32.722	-0.207	-0.207	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.948	0.959	31.794	8.982	8.982	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.891	0.955	29.746	9.541	9.541	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	0.002	25.757	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.027	22.934	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.010	19.021	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.002	18.155	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.037	0.001	17.100	-0.576	-0.576	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.031	15.164	-0.768	-0.768	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.899	0.945	10.559	22.341	22.341	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.020	10.557	-2.251	-2.251	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.802	-0.858	12.405	-16.968	-16.968	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.004	10.144	0.076	0.076	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.066	-0.036	8.465	-3.746	-3.746	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.017	9.774	-0.281	-0.281	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.007	11.403	-0.185	-0.185	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.023	-0.011	14.273	1.137	1.137	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.015	16.267	-0.635	-0.635	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.047	0.022	18.781	0.503	0.503	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	0.011	21.797	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	0.001	23.413	0.419	0.419	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	-0.024	26.981	0.038	0.038	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.011	0.014	25.357	0.336	0.336	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	-0.007	22.079	-0.260	-0.260	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.063	-0.028	20.289	0.490	0.490	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.021	17.573	-0.633	-0.633	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.017	0.003	15.141	0.353	0.353	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	0.000	10.818	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.011	7.061	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.007	5.852	-1.066	-1.066	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.762	-0.848	1.667	-102.034	-104.578	24.045	-9.423	-12.077	-0.083
34	A	34	ASP	-1	-0.819	-0.880	2.723	-44.774	-41.459	0.897	-1.340	-2.872	-0.014
35	A	35	VAL	0	0.001	0.007	5.044	4.735	4.896	0.001	-0.009	-0.153	0.000
36	A	36	VAL	0	-0.005	-0.009	7.455	-1.086	-1.086	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.037	-0.027	7.012	2.903	2.903	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.002	13.281	0.225	0.225	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.017	17.011	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.900	20.243	12.349	12.349	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.052	-0.048	21.075	0.168	0.168	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.023	0.012	20.001	0.407	0.407	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.061	-0.041	21.884	0.253	0.253	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.103	-0.028	24.518	0.353	0.353	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.020	27.933	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	-0.033	30.948	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.956	-0.966	33.308	-8.126	-8.126	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.785	-0.874	30.924	-9.625	-9.625	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.029	-0.008	28.478	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.004	0.014	32.385	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.061	-0.039	33.998	0.069	0.069	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.038	28.868	0.083	0.083	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.022	-0.023	29.359	-0.264	-0.264	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	-0.024	24.124	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.821	-0.896	22.815	-12.657	-12.657	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.828	-0.907	25.488	-9.648	-9.648	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.041	26.661	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	0.001	19.485	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.025	23.316	-0.204	-0.204	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.933	25.387	9.773	9.773	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.953	21.818	11.560	11.560	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.005	20.668	-0.157	-0.157	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	0.014	15.408	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.030	17.870	-0.719	-0.719	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.017	20.069	0.303	0.303	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.010	17.369	0.301	0.301	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.015	17.956	-0.738	-0.738	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.020	13.338	0.082	0.082	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.006	16.012	0.193	0.193	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.028	11.757	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.044	0.029	13.767	0.048	0.048	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.015	16.317	0.226	0.226	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	-0.007	12.957	0.666	0.666	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	0.029	14.972	-0.797	-0.797	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.013	10.154	-0.615	-0.615	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.924	0.976	12.401	19.607	19.607	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.012	11.626	-1.792	-1.792	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.031	8.519	1.521	1.521	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.010	12.293	0.494	0.494	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.003	12.591	-0.302	-0.302	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.009	0.025	12.743	0.524	0.524	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.027	15.208	-0.448	-0.448	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.038	0.030	13.030	-1.094	-1.094	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.006	16.761	0.341	0.341	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	-0.001	20.016	0.429	0.429	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.010	15.046	0.132	0.132	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.012	16.081	0.270	0.270	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.952	10.055	21.240	21.240	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.013	11.920	0.863	0.863	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.876	0.941	5.591	29.804	29.804	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.028	0.004	7.538	2.419	2.419	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.870	-0.929	7.228	-26.485	-26.485	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.020	6.534	-1.013	-1.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	-0.007	2.799	-1.120	-0.155	2.884	-1.061	-2.788	0.004
95	A	95	ASN	0	0.015	0.011	4.069	0.997	1.737	0.008	-0.162	-0.585	0.000
96	A	96	PRO	0	-0.015	-0.002	2.534	-15.796	-13.425	0.969	-1.263	-2.076	-0.017
97	A	97	LYS	1	0.883	0.937	3.829	26.456	26.618	-0.001	0.017	-0.178	0.000
98	A	98	THR	0	-0.001	0.011	2.395	4.064	5.754	0.933	-0.966	-1.656	-0.006
99	A	99	PRO	0	-0.026	0.005	4.400	-1.702	-1.520	0.000	-0.022	-0.160	0.000
100	A	100	LYS	1	0.867	0.908	6.302	20.509	20.509	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.054	4.769	5.995	6.237	-0.001	-0.010	-0.232	0.000
102	A	102	LYS	1	0.955	0.973	8.641	18.865	18.865	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.009	9.832	0.287	0.287	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.013	13.083	0.438	0.438	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.852	0.914	16.617	13.017	13.017	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.019	19.740	0.240	0.240	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.011	22.594	0.278	0.278	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.007	26.234	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.016	29.218	0.150	0.150	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.015	0.026	23.967	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.013	-0.025	26.442	-0.104	-0.104	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.016	-0.001	21.569	-0.575	-0.575	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.023	20.492	0.564	0.564	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.005	20.521	-0.764	-0.764	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.014	16.272	0.381	0.381	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.028	19.809	-0.425	-0.425	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	-0.003	18.503	-0.338	-0.338	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	-0.001	20.979	0.406	0.406	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.010	-0.005	21.535	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.011	17.385	-0.246	-0.246	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.019	16.865	-0.798	-0.798	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.019	17.004	0.575	0.575	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.015	19.801	0.532	0.532	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	-0.001	22.796	0.486	0.486	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.007	0.002	20.979	-0.447	-0.447	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.021	0.022	23.274	0.563	0.563	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.010	-0.004	24.452	-0.870	-0.870	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.009	25.705	0.324	0.324	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	-0.007	27.242	-0.199	-0.199	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.003	0.040	24.758	0.234	0.234	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.820	28.339	9.365	9.365	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.055	0.022	31.214	-0.265	-0.265	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	0.011	33.424	-0.263	-0.263	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.012	-0.017	27.420	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.013	29.039	-0.246	-0.246	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.020	-0.010	25.626	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.933	29.898	8.974	8.974	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.023	0.011	28.418	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.018	27.959	0.544	0.544	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.006	23.409	-0.543	-0.543	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.075	0.054	27.956	0.375	0.375	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.033	0.015	27.863	-0.540	-0.540	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.024	25.463	0.019	0.019	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.004	-0.004	23.397	-0.625	-0.625	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.048	0.010	22.494	-0.356	-0.356	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.061	0.019	19.251	-0.249	-0.249	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.021	17.703	-0.956	-0.956	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.011	-0.013	14.746	0.224	0.224	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.019	18.182	0.549	0.549	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.038	16.117	-1.023	-1.023	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.042	0.006	17.695	1.420	1.420	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.015	14.759	-1.323	-1.323	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.953	16.308	-15.159	-15.159	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.069	0.023	16.071	-1.269	-1.269	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.790	-0.877	11.661	-23.070	-23.070	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.038	-0.008	11.348	-2.829	-2.829	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.012	11.414	1.718	1.718	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.006	12.514	-1.585	-1.585	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.063	0.023	10.343	1.453	1.453	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.008	0.024	15.334	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.024	18.334	0.720	0.720	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.035	15.685	-0.698	-0.698	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.041	0.016	19.860	0.422	0.422	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.022	-0.006	20.288	0.180	0.180	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.008	0.008	24.929	0.115	0.115	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.872	-0.920	28.683	-9.747	-9.747	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.004	31.802	0.178	0.178	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.034	0.004	34.569	0.057	0.057	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.031	37.685	0.104	0.104	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.020	0.024	35.524	0.098	0.098	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.027	0.005	33.379	-0.155	-0.155	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.032	28.398	-0.235	-0.235	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.014	27.962	0.062	0.062	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.002	23.942	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	0.000	18.917	0.405	0.405	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.697	-0.813	17.741	-15.459	-15.459	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.009	13.050	0.134	0.134	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.938	-0.934	13.609	-18.439	-18.439	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.006	15.263	0.442	0.442	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.034	-0.031	18.278	1.073	1.073	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.030	-0.004	21.066	-0.301	-0.301	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.041	-0.007	20.404	0.223	0.223	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.062	0.026	25.509	0.264	0.264	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.013	-0.001	28.255	-0.251	-0.251	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.018	0.013	28.695	0.177	0.177	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.025	27.944	-0.355	-0.355	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.804	24.643	-11.696	-11.696	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.871	0.913	27.835	10.200	10.200	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.030	-0.001	31.398	0.116	0.116	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.055	0.006	34.165	0.315	0.315	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	0.006	36.570	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	0.000	31.183	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	0.005	36.399	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.008	0.014	35.501	-0.097	-0.097	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.004	36.403	0.247	0.247	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.004	38.371	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.819	-0.884	36.413	-8.883	-8.883	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.032	37.834	0.097	0.097	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.011	37.504	-0.204	-0.204	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.009	32.493	0.063	0.063	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.027	36.255	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.004	33.568	0.074	0.074	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	-0.004	31.394	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.021	35.235	0.041	0.041	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.004	38.794	0.103	0.103	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.015	34.744	0.072	0.072	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.019	36.226	0.089	0.089	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.002	37.431	0.119	0.119	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.032	38.432	0.107	0.107	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.012	36.136	0.066	0.066	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.006	37.886	0.073	0.073	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	-0.003	41.042	0.137	0.137	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.030	37.365	0.119	0.119	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.041	37.129	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.013	0.006	41.262	0.079	0.079	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.836	-0.903	43.526	-6.935	-6.935	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.971	0.956	45.107	6.184	6.184	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.037	47.800	0.171	0.171	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.018	44.103	0.136	0.136	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.005	0.033	46.503	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.005	0.002	50.201	0.164	0.164	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.928	0.967	53.315	5.376	5.376	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.019	0.005	53.533	0.110	0.110	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.082	0.015	50.438	-0.131	-0.131	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.038	48.358	0.059	0.059	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	0.002	49.019	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.045	0.027	42.313	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.031	-0.022	46.274	-0.154	-0.154	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.869	48.438	-6.011	-6.011	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.021	43.318	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.023	-0.001	42.957	-0.110	-0.110	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.040	-0.004	46.252	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.001	49.056	0.037	0.037	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.001	43.614	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.002	45.246	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.950	46.238	5.961	5.961	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.024	46.560	0.068	0.068	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.001	42.986	-0.169	-0.169	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.032	0.016	41.200	-0.205	-0.205	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.828	-0.857	36.014	-8.264	-8.264	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.047	-0.007	39.290	0.085	0.085	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.005	-0.002	38.431	-0.232	-0.232	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.048	0.005	36.644	0.172	0.172	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.023	-0.012	38.920	0.147	0.147	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.873	-0.925	33.574	-8.798	-8.798	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.001	33.753	0.067	0.067	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.006	36.023	-0.058	-0.058	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.825	-0.895	35.697	-8.081	-8.081	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.011	30.832	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.015	0.004	33.848	-0.175	-0.175	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.023	36.556	0.161	0.161	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	-0.024	33.265	0.178	0.178	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.028	34.638	0.093	0.093	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.030	-0.013	37.891	0.256	0.256	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	-0.018	39.263	0.192	0.192	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.013	36.463	0.022	0.022	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.043	40.278	0.185	0.185	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.031	42.867	0.183	0.183	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.010	0.029	44.477	0.191	0.191	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.052	44.082	-0.233	-0.233	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.044	0.019	40.396	0.034	0.034	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.009	43.371	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.740	-0.823	46.364	-6.262	-6.262	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.044	0.024	42.588	0.121	0.121	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.042	-0.024	43.952	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.024	45.866	0.064	0.064	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.002	-0.026	47.522	0.153	0.153	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	-0.004	42.595	0.042	0.042	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.850	0.915	46.712	6.033	6.033	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.780	-0.842	49.310	-5.792	-5.792	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.001	0.009	46.350	0.071	0.071	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.030	0.009	45.327	0.029	0.029	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.011	0.000	49.316	0.014	0.014	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.093	-0.058	52.997	0.190	0.190	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.004	0.013	50.667	0.067	0.067	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.005	-0.001	45.328	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.040	50.738	0.024	0.024	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.073	0.042	51.730	0.098	0.098	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.844	0.965	50.343	5.924	5.924	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.020	-0.002	45.105	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.013	0.009	42.059	0.104	0.104	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.028	0.018	37.857	-0.164	-0.164	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.045	-0.006	39.887	-0.185	-0.185	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.045	-0.031	39.305	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.017	-0.018	42.073	0.158	0.158	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.007	39.876	0.155	0.155	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.013	-0.024	41.988	-0.108	-0.108	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.752	-0.809	36.481	-8.514	-8.514	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.744	-0.830	36.060	-8.851	-8.851	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.803	-0.887	31.101	-10.129	-10.129	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.002	30.817	-0.361	-0.361	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.011	0.009	28.073	0.211	0.211	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.062	0.008	30.989	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.002	0.003	27.022	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.717	-0.788	26.889	-11.597	-11.597	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.016	0.016	28.643	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.032	0.018	30.092	0.114	0.114	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.885	0.928	23.721	12.517	12.517	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.005	-0.028	28.038	0.246	0.246	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.028	29.639	0.238	0.238	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.059	-0.011	29.436	0.180	0.180	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.007	0.001	28.191	0.094	0.094	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.015	22.746	-0.215	-0.215	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.003	0.006	21.609	0.102	0.102	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.111	-0.070	16.772	-0.223	-0.223	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.943	-0.972	13.648	-18.140	-18.140	0.000	0.000	0.000	0.000
307	A	503	HOH	0	-0.034	-0.025	24.618	0.151	0.151	0.000	0.000	0.000	0.000
308	A	504	HOH	0	0.006	-0.021	34.812	-0.134	-0.134	0.000	0.000	0.000	0.000
309	A	508	HOH	0	-0.023	-0.028	56.105	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	509	HOH	0	-0.002	-0.009	20.223	0.037	0.037	0.000	0.000	0.000	0.000
311	A	512	HOH	0	-0.049	-0.049	17.907	0.348	0.348	0.000	0.000	0.000	0.000
312	A	514	HOH	0	-0.047	-0.043	50.400	0.011	0.011	0.000	0.000	0.000	0.000
313	A	516	HOH	0	-0.018	-0.025	33.808	0.106	0.106	0.000	0.000	0.000	0.000
314	A	517	HOH	0	0.011	0.003	20.086	-0.253	-0.253	0.000	0.000	0.000	0.000
315	A	519	HOH	0	-0.033	-0.026	56.211	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	521	HOH	0	-0.017	-0.015	51.322	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	524	HOH	0	-0.017	-0.012	16.024	0.076	0.076	0.000	0.000	0.000	0.000
318	A	539	HOH	0	-0.054	-0.037	43.755	0.061	0.061	0.000	0.000	0.000	0.000
319	A	540	HOH	0	-0.025	-0.027	50.546	0.061	0.061	0.000	0.000	0.000	0.000
320	A	542	HOH	0	-0.057	-0.053	8.189	0.839	0.839	0.000	0.000	0.000	0.000
321	A	543	HOH	0	-0.020	-0.019	23.654	0.041	0.041	0.000	0.000	0.000	0.000
322	A	545	HOH	0	-0.009	-0.025	48.740	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	548	HOH	0	-0.039	-0.045	30.572	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	549	HOH	0	-0.052	-0.041	19.310	0.120	0.120	0.000	0.000	0.000	0.000
325	A	551	HOH	0	-0.037	-0.029	36.731	-0.068	-0.068	0.000	0.000	0.000	0.000
326	A	552	HOH	0	-0.029	-0.022	23.279	-0.117	-0.117	0.000	0.000	0.000	0.000
327	A	553	HOH	0	-0.015	-0.015	16.414	-0.396	-0.396	0.000	0.000	0.000	0.000
328	A	556	HOH	0	-0.017	-0.026	11.750	-0.680	-0.680	0.000	0.000	0.000	0.000
329	A	557	HOH	0	-0.043	-0.033	27.635	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	558	HOH	0	-0.004	-0.024	16.786	-0.116	-0.116	0.000	0.000	0.000	0.000
331	A	559	HOH	0	-0.052	-0.045	22.899	-0.127	-0.127	0.000	0.000	0.000	0.000
332	A	564	HOH	0	-0.036	-0.026	30.972	0.119	0.119	0.000	0.000	0.000	0.000
333	A	565	HOH	0	-0.030	-0.023	24.966	-0.062	-0.062	0.000	0.000	0.000	0.000
334	A	566	HOH	0	-0.008	-0.008	50.591	0.007	0.007	0.000	0.000	0.000	0.000
335	A	567	HOH	0	-0.002	-0.009	25.577	-0.236	-0.236	0.000	0.000	0.000	0.000
336	A	570	HOH	0	0.014	0.004	17.540	0.170	0.170	0.000	0.000	0.000	0.000
337	A	571	HOH	0	-0.057	-0.065	5.189	0.972	0.994	0.000	-0.002	-0.021	0.000
338	A	573	HOH	0	-0.001	-0.009	19.600	0.032	0.032	0.000	0.000	0.000	0.000
339	A	574	HOH	0	-0.032	-0.029	48.110	-0.059	-0.059	0.000	0.000	0.000	0.000
340	A	576	HOH	0	-0.015	-0.026	27.224	-0.120	-0.120	0.000	0.000	0.000	0.000
341	A	577	HOH	0	-0.006	-0.004	26.955	0.029	0.029	0.000	0.000	0.000	0.000
342	A	578	HOH	0	-0.022	-0.044	35.373	-0.115	-0.115	0.000	0.000	0.000	0.000
343	A	579	HOH	0	-0.016	-0.008	48.873	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	582	HOH	0	-0.014	-0.014	33.761	0.115	0.115	0.000	0.000	0.000	0.000
345	A	583	HOH	0	-0.037	-0.029	3.636	-2.622	-2.380	0.006	-0.107	-0.142	-0.001
346	A	584	HOH	0	-0.052	-0.031	29.461	-0.086	-0.086	0.000	0.000	0.000	0.000
347	A	585	HOH	0	-0.029	-0.035	48.938	-0.067	-0.067	0.000	0.000	0.000	0.000
348	A	588	HOH	0	0.048	0.038	52.910	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	591	HOH	0	0.035	0.017	46.127	0.024	0.024	0.000	0.000	0.000	0.000
350	A	594	HOH	0	-0.004	-0.001	5.491	2.197	2.197	0.000	0.000	0.000	0.000
351	A	595	HOH	0	-0.044	-0.037	30.385	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	597	HOH	0	0.005	-0.005	30.322	0.056	0.056	0.000	0.000	0.000	0.000
353	A	599	HOH	0	-0.022	-0.030	15.709	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	602	HOH	0	-0.008	-0.012	55.379	0.006	0.006	0.000	0.000	0.000	0.000
355	A	603	HOH	0	0.049	0.029	43.561	0.082	0.082	0.000	0.000	0.000	0.000
356	A	604	HOH	0	-0.018	-0.017	27.001	-0.037	-0.037	0.000	0.000	0.000	0.000
357	A	605	HOH	0	0.009	0.004	7.649	1.268	1.268	0.000	0.000	0.000	0.000
358	A	607	HOH	0	0.017	0.008	57.098	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	608	HOH	0	-0.010	-0.009	53.244	0.015	0.015	0.000	0.000	0.000	0.000
360	A	609	HOH	0	-0.011	-0.016	16.342	0.226	0.226	0.000	0.000	0.000	0.000
361	A	610	HOH	0	-0.008	-0.006	27.380	0.146	0.146	0.000	0.000	0.000	0.000
362	A	613	HOH	0	-0.020	-0.035	28.592	-0.106	-0.106	0.000	0.000	0.000	0.000
363	A	615	HOH	0	0.001	-0.001	24.024	-0.187	-0.187	0.000	0.000	0.000	0.000
364	A	616	HOH	0	-0.053	-0.046	16.024	-0.332	-0.332	0.000	0.000	0.000	0.000
365	A	617	HOH	0	0.006	-0.007	25.666	0.153	0.153	0.000	0.000	0.000	0.000
366	A	618	HOH	0	-0.039	-0.039	52.072	0.012	0.012	0.000	0.000	0.000	0.000
367	A	621	HOH	0	-0.025	-0.029	41.885	0.073	0.073	0.000	0.000	0.000	0.000
368	A	622	HOH	0	0.010	-0.003	9.162	-0.398	-0.398	0.000	0.000	0.000	0.000
369	A	623	HOH	0	0.014	0.005	36.633	-0.038	-0.038	0.000	0.000	0.000	0.000
370	A	624	HOH	0	0.042	0.022	43.800	0.081	0.081	0.000	0.000	0.000	0.000
371	A	625	HOH	0	-0.023	-0.028	15.268	-0.442	-0.442	0.000	0.000	0.000	0.000
372	A	626	HOH	0	-0.009	-0.023	18.070	0.265	0.265	0.000	0.000	0.000	0.000
373	A	628	HOH	0	-0.026	-0.027	38.435	-0.076	-0.076	0.000	0.000	0.000	0.000
374	A	629	HOH	0	0.042	0.007	26.502	-0.037	-0.037	0.000	0.000	0.000	0.000
375	A	630	HOH	0	-0.051	-0.038	48.569	0.027	0.027	0.000	0.000	0.000	0.000
376	A	632	HOH	0	-0.008	-0.012	28.186	-0.064	-0.064	0.000	0.000	0.000	0.000
377	A	633	HOH	0	-0.010	-0.016	43.916	0.038	0.038	0.000	0.000	0.000	0.000
378	A	634	HOH	0	-0.023	-0.009	52.390	0.003	0.003	0.000	0.000	0.000	0.000
379	A	635	HOH	0	-0.036	-0.034	23.191	-0.075	-0.075	0.000	0.000	0.000	0.000
380	A	636	HOH	0	-0.002	-0.009	35.285	-0.115	-0.115	0.000	0.000	0.000	0.000
381	A	639	HOH	0	-0.017	-0.015	21.508	0.223	0.223	0.000	0.000	0.000	0.000
382	A	640	HOH	0	-0.045	-0.044	48.352	-0.050	-0.050	0.000	0.000	0.000	0.000
383	A	649	HOH	0	0.003	-0.003	28.176	0.158	0.158	0.000	0.000	0.000	0.000
384	A	650	HOH	0	-0.022	-0.017	11.838	-0.346	-0.346	0.000	0.000	0.000	0.000
385	A	651	HOH	0	-0.040	-0.033	52.162	0.016	0.016	0.000	0.000	0.000	0.000
386	A	654	HOH	0	0.004	-0.003	18.719	-0.354	-0.354	0.000	0.000	0.000	0.000
387	A	657	HOH	0	0.007	-0.001	15.038	-0.440	-0.440	0.000	0.000	0.000	0.000
388	A	661	HOH	0	-0.002	-0.002	52.070	-0.047	-0.047	0.000	0.000	0.000	0.000
389	A	663	HOH	0	0.011	0.001	39.097	0.083	0.083	0.000	0.000	0.000	0.000
390	A	664	HOH	0	-0.016	-0.019	20.593	0.026	0.026	0.000	0.000	0.000	0.000
391	A	667	HOH	0	-0.004	-0.002	16.714	-0.273	-0.273	0.000	0.000	0.000	0.000
392	A	669	HOH	0	0.004	-0.006	44.627	-0.045	-0.045	0.000	0.000	0.000	0.000
393	A	670	HOH	0	0.020	0.012	16.461	0.226	0.226	0.000	0.000	0.000	0.000
394	A	671	HOH	0	0.037	0.022	19.509	-0.199	-0.199	0.000	0.000	0.000	0.000
395	A	672	HOH	0	0.025	0.008	26.633	-0.122	-0.122	0.000	0.000	0.000	0.000
396	A	673	HOH	0	0.008	0.001	47.768	0.031	0.031	0.000	0.000	0.000	0.000
397	A	674	HOH	0	-0.033	-0.030	42.635	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	680	HOH	0	0.007	-0.006	40.349	0.100	0.100	0.000	0.000	0.000	0.000
399	A	681	HOH	0	-0.006	-0.004	16.827	-0.131	-0.131	0.000	0.000	0.000	0.000
400	A	686	HOH	0	0.003	-0.004	28.507	-0.169	-0.169	0.000	0.000	0.000	0.000
401	A	699	HOH	0	-0.038	-0.033	26.254	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	701	HOH	0	-0.024	-0.016	12.307	-0.498	-0.498	0.000	0.000	0.000	0.000
403	A	734	HOH	0	0.024	0.012	18.760	-0.372	-0.372	0.000	0.000	0.000	0.000
404	A	736	HOH	0	-0.022	-0.024	20.551	-0.242	-0.242	0.000	0.000	0.000	0.000
405	A	740	HOH	0	0.021	0.014	44.619	-0.050	-0.050	0.000	0.000	0.000	0.000
406	A	747	HOH	0	0.016	0.005	7.648	-0.671	-0.671	0.000	0.000	0.000	0.000
407	A	748	HOH	0	0.017	0.001	41.478	0.067	0.067	0.000	0.000	0.000	0.000
408	A	753	HOH	0	-0.024	-0.020	45.894	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #409(A:401:CLU )