FMO DATABASE

FMODB ID: 43N4N

Calculation Name: 6LU7-AC-Xray324

Preferred Name:

Target Type:

Ligand Name: (e,4s)-4-azanyl-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid

ligand 3-letter code: PJE

PDB ID: 6LU7

Chain ID: AC

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-10-04

Reference: Hatada, Ryo; Okuwaki, Koji; Mochizuki, Yuji; et al. (2020): Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID:6LU7). J. Chem. Inf. Model. 2020, 60, 7, 3593-3602.

DOI: 10.1021/acs.jcim.0c00283

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	Induced fit
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	395
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4832679.483706
FMO2-HF: Nuclear repulsion	4701948.534778
FMO2-HF: Total energy	-130730.948928
FMO2-MP2: Total energy	-131098.284187

3D Structure

Snapshot

Ligand structure

02J

Ligand Interaction

Ligand (frag 1-306 : frag 307-311)

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.
-114.7898	-148.8111	118.7532	25.0559	-109.7878	0.0425

Interactive mode: IFIE and PIEDA for fragment #307(C:1:02J )

Summations of interaction energy for fragment #307(C:1:02J )

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.
-25.47	-11.34	16.641	-10.674	-20.097	-0.05

Interaction energy analysis for fragmet #307(C:1:02J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / 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].
1	A	1	SER	1	0.797	0.883	40.162	-0.039	-0.039	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.063	0.044	37.004	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.054	0.026	29.929	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.931	0.963	29.297	-0.080	-0.080	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.968	1.002	22.126	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.004	26.975	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.022	24.605	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.025	-0.029	25.865	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	-0.003	27.218	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.011	25.623	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.060	0.050	27.365	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.855	0.908	29.678	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.017	0.009	22.962	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.816	-0.896	25.442	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.080	-0.023	26.767	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.030	-0.021	25.278	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.032	0.011	19.552	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.001	22.657	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	0.007	21.172	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.031	-0.020	19.227	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.026	19.459	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.012	18.977	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.037	0.039	19.587	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.004	-0.008	18.505	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.064	-0.008	14.417	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.009	-0.004	17.119	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.016	-0.017	13.264	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.014	-0.003	16.105	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	-0.003	17.421	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.009	19.971	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.037	-0.027	21.955	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.002	24.592	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.797	-0.896	27.466	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.910	-0.942	30.397	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.031	-0.016	24.469	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.007	21.864	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.031	0.010	19.541	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.003	0.004	16.912	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.043	0.032	11.624	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.859	0.908	11.344	0.360	0.360	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.024	9.225	-0.041	-0.041	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.003	-0.004	12.203	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.028	-0.010	15.078	0.037	0.037	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.057	-0.003	11.271	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.089	0.049	14.313	0.027	0.027	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.004	-0.025	12.257	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.967	-0.979	12.049	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.878	-0.934	12.796	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.041	-0.029	7.711	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.005	0.028	7.077	-0.282	-0.282	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.026	-0.046	7.657	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.018	0.044	9.213	0.058	0.058	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.004	-0.010	12.216	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.052	8.849	0.067	0.067	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.878	-0.952	15.445	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.901	-0.941	18.524	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.076	-0.048	14.605	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.015	18.730	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.023	20.471	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.859	0.925	20.590	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.853	0.941	19.451	0.083	0.083	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.036	0.017	24.203	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.019	26.053	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.036	-0.027	27.567	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.010	0.012	23.966	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.031	0.020	19.816	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.006	24.045	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.003	-0.006	23.767	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.028	0.006	25.188	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.019	26.001	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.013	27.912	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.022	29.591	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.006	31.914	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.000	0.011	29.691	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.012	27.816	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.950	1.019	29.382	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.013	25.671	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.029	28.907	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.025	-0.025	28.884	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.014	23.490	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	0.000	23.413	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.018	0.027	16.335	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.009	-0.008	19.139	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.052	-0.035	15.937	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	-0.006	11.710	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.009	13.403	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.030	16.018	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.909	0.963	18.744	0.070	0.070	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.015	21.535	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.985	1.000	24.475	0.032	0.032	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.018	-0.014	27.268	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.933	-0.974	29.944	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.010	32.410	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.044	0.009	31.882	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.039	-0.042	28.404	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.021	0.020	31.948	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.953	31.513	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.010	30.022	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.016	0.000	29.224	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.036	1.016	31.167	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.096	-0.059	26.511	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.902	0.942	27.206	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.021	22.840	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	0.017	22.871	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.880	0.906	15.043	0.085	0.085	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.016	17.746	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.090	0.025	19.809	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	-0.007	17.918	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.057	0.032	19.657	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.059	-0.029	21.483	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.043	20.661	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.012	15.601	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.022	20.873	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.008	-0.002	16.321	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.021	0.019	19.290	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.038	17.500	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.078	-0.015	17.774	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.023	0.011	15.232	0.023	0.023	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.018	18.984	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.008	0.004	20.435	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.029	-0.009	22.339	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.015	-0.029	22.281	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.018	0.013	20.713	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.032	0.011	22.275	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.012	21.755	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.017	0.000	15.863	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.012	21.142	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	-0.009	16.746	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.055	0.037	18.278	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.041	0.032	14.031	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.762	0.866	14.514	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.029	16.182	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	0.014	12.559	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.002	11.992	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.006	-0.010	9.068	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.002	11.041	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.977	0.992	11.545	-0.200	-0.200	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.030	0.019	12.453	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.023	-0.010	13.540	0.089	0.089	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.044	-0.028	10.791	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.087	0.052	11.332	0.134	0.134	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.011	10.916	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.027	0.027	12.749	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.009	0.004	12.286	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	145	CYS	-1	0.063	0.091	10.056	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.027	0.008	12.506	0.025	0.025	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.062	-0.012	14.764	0.020	0.020	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.019	0.003	15.336	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.023	17.729	0.022	0.022	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.034	18.773	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.046	0.009	22.345	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.048	-0.017	25.436	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.951	-0.956	29.020	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	0.001	31.473	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.894	-0.939	34.128	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.095	-0.019	30.510	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.010	25.380	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.007	0.004	25.375	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.038	0.013	21.168	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.012	18.624	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.012	0.056	10.217	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.040	0.046	13.540	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	HIS	1	0.798	0.897	8.417	-0.131	-0.131	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.019	-0.009	7.586	-0.060	-0.060	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.004	0.000	3.050	-1.138	-1.154	1.648	-0.511	-1.121	-0.003
166	A	166	GLU	-1	-0.861	-0.918	4.626	1.974	2.098	-0.001	-0.042	-0.081	0.000
167	A	167	LEU	0	-0.021	-0.015	2.525	-4.522	-1.798	1.897	-2.231	-2.390	-0.022
168	A	168	PRO	0	0.039	0.007	2.554	-2.026	-0.039	3.523	-1.443	-4.067	0.010
169	A	169	THR	0	-0.065	-0.041	4.188	-1.403	-1.219	0.008	-0.109	-0.083	0.000
170	A	170	GLY	0	0.026	0.028	6.536	-0.487	-0.487	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.008	7.691	-0.323	-0.323	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.012	-0.014	6.758	0.086	0.086	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.021	0.004	5.836	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.034	-0.038	7.803	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.005	-0.006	9.910	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.793	12.899	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.021	16.267	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.884	-0.929	18.696	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.005	0.011	15.209	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.022	14.344	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.006	7.190	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.080	-0.030	11.631	0.052	0.052	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.089	0.039	10.845	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.062	-0.019	9.755	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.003	-0.004	5.834	0.015	0.015	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.015	5.864	0.144	0.144	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.793	5.249	-1.066	-1.066	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.969	4.751	0.710	0.801	-0.001	-0.013	-0.076	0.000
189	A	189	GLN	0	0.061	0.037	2.668	-3.053	-1.227	0.365	-0.821	-1.369	-0.007
190	A	190	THR	0	-0.026	-0.012	2.637	0.666	2.268	0.175	-0.479	-1.299	-0.001
191	A	191	ALA	0	0.013	-0.002	1.989	-11.779	-9.146	8.097	-4.523	-6.208	-0.031
192	A	192	GLN	0	0.015	0.015	2.501	-2.128	-1.324	0.943	0.401	-2.149	0.001
193	A	193	ALA	0	0.025	0.009	4.206	0.522	0.787	-0.001	-0.023	-0.241	0.000
194	A	194	ALA	0	0.013	0.012	6.870	-0.190	-0.190	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.011	8.983	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.010	12.574	0.035	0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.913	14.861	0.164	0.164	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.007	16.360	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.004	19.923	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.006	0.015	20.443	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.043	24.007	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.043	0.014	27.166	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.021	24.055	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.020	26.575	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.001	28.963	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.020	30.598	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.037	-0.026	29.325	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.007	-0.009	31.406	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.003	-0.025	34.228	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.019	33.542	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	0.019	34.968	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.019	36.557	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	0.006	38.098	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.082	36.949	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.004	0.006	39.880	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.856	-0.933	37.109	0.048	0.048	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.944	0.947	39.495	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.036	35.695	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.008	37.180	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.004	0.013	39.513	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.026	-0.015	40.703	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.971	0.983	44.168	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.023	43.307	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.073	0.026	42.914	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.031	38.625	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	0.009	41.206	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.065	0.012	34.876	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.033	-0.025	36.095	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.868	-0.943	36.364	0.013	0.013	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.032	-0.008	31.908	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	0.002	32.046	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.002	0.008	31.732	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.034	-0.014	32.615	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	0.004	29.110	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.041	0.015	27.549	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.977	27.161	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.038	-0.020	27.357	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.003	0.012	19.915	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.008	0.021	23.370	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.894	-0.941	21.878	0.046	0.046	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	0.008	25.527	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.016	0.004	28.895	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	0.003	30.269	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.034	-0.007	32.972	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.856	-0.931	32.307	0.015	0.015	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.038	0.030	28.135	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.023	32.908	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.866	-0.931	36.414	0.015	0.015	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.044	-0.018	31.077	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.069	-0.033	32.783	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.046	0.031	36.077	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.023	37.777	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.012	34.488	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.029	39.008	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.018	41.223	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.017	41.026	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.031	40.393	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.026	43.644	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.004	41.479	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.022	0.031	42.094	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.005	36.712	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.022	38.411	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.754	-0.826	40.132	0.020	0.020	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.011	36.240	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.039	35.695	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.009	36.560	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	0.005	38.077	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.028	0.019	30.629	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.918	0.958	33.847	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.916	-0.952	35.625	0.025	0.025	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.030	-0.013	33.192	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.023	29.124	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.067	-0.032	32.331	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.050	-0.023	34.988	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.011	0.010	32.787	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.018	0.005	30.423	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.037	34.918	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.034	0.021	34.915	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.862	0.947	35.895	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.009	32.920	0.003	0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.016	0.019	32.631	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.019	-0.007	32.155	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.029	-0.010	32.044	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.065	-0.032	27.315	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.045	0.007	28.841	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.064	-0.029	23.575	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.015	-0.028	27.276	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.813	-0.843	24.540	0.130	0.130	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.754	-0.857	21.832	0.113	0.113	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.870	-0.939	18.789	0.162	0.162	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.044	-0.030	23.271	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	0.011	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.068	0.007	27.739	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.002	0.011	29.028	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.793	-0.876	26.560	0.057	0.057	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.006	30.124	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.015	0.009	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.888	0.941	28.570	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.065	-0.063	30.753	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.038	0.001	35.269	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.039	0.015	37.985	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.043	0.001	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.056	-0.030	40.458	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.001	-0.001	43.481	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.075	-0.024	43.616	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.843	-0.914	46.104	0.025	0.025	0.000	0.000	0.000	0.000
309	C	4	LEU	0	0.025	-0.001	3.870	-1.469	0.245	-0.014	-0.833	-0.867	0.003
310	C	5	PJE	0	-0.128	-0.072	6.188	0.260	0.260	0.000	0.000	0.000	0.000
311	C	6	010	0	0.061	0.012	10.712	-0.054	-0.054	0.000	0.000	0.000	0.000
312	A	401	HOH	0	-0.037	-0.058	27.946	0.001	0.001	0.000	0.000	0.000	0.000
313	A	402	HOH	0	-0.042	-0.055	18.946	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	403	HOH	0	-0.044	-0.065	45.481	0.000	0.000	0.000	0.000	0.000	0.000
315	A	404	HOH	0	-0.044	-0.081	23.053	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	405	HOH	0	0.005	-0.040	25.476	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	406	HOH	0	-0.060	-0.055	25.204	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	407	HOH	0	-0.025	-0.034	43.108	0.000	0.000	0.000	0.000	0.000	0.000
319	A	408	HOH	0	-0.012	-0.005	24.992	0.003	0.003	0.000	0.000	0.000	0.000
320	A	409	HOH	0	-0.046	-0.049	16.462	0.014	0.014	0.000	0.000	0.000	0.000
321	A	410	HOH	0	0.029	0.033	19.232	0.000	0.000	0.000	0.000	0.000	0.000
322	A	411	HOH	0	-0.057	-0.060	17.237	0.001	0.001	0.000	0.000	0.000	0.000
323	A	412	HOH	0	-0.009	0.019	23.302	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	413	HOH	0	-0.021	-0.023	16.072	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	414	HOH	0	-0.029	-0.039	17.960	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	415	HOH	0	-0.033	-0.006	10.426	0.011	0.011	0.000	0.000	0.000	0.000
327	A	416	HOH	0	-0.008	-0.009	16.898	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	417	HOH	0	-0.002	-0.020	27.485	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	418	HOH	0	-0.033	-0.030	14.388	0.012	0.012	0.000	0.000	0.000	0.000
330	A	419	HOH	0	-0.048	-0.072	11.630	0.010	0.010	0.000	0.000	0.000	0.000
331	A	420	HOH	0	0.030	0.024	32.692	0.002	0.002	0.000	0.000	0.000	0.000
332	A	421	HOH	0	-0.014	-0.035	19.379	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	422	HOH	0	0.001	-0.017	9.982	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	423	HOH	0	0.001	0.013	23.969	0.001	0.001	0.000	0.000	0.000	0.000
335	A	424	HOH	0	-0.018	-0.030	29.927	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	425	HOH	0	-0.004	-0.013	10.046	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	426	HOH	0	0.013	0.002	22.566	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	427	HOH	0	-0.017	-0.022	29.759	0.001	0.001	0.000	0.000	0.000	0.000
339	A	428	HOH	0	0.070	0.086	41.640	0.000	0.000	0.000	0.000	0.000	0.000
340	A	429	HOH	0	-0.031	-0.028	25.698	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	430	HOH	0	-0.028	-0.024	20.354	0.009	0.009	0.000	0.000	0.000	0.000
342	A	431	HOH	0	-0.054	-0.043	37.812	0.000	0.000	0.000	0.000	0.000	0.000
343	A	432	HOH	0	0.043	0.026	26.458	0.002	0.002	0.000	0.000	0.000	0.000
344	A	433	HOH	0	0.031	0.020	3.842	-0.031	0.161	0.002	-0.047	-0.146	0.000
345	A	434	HOH	0	-0.040	-0.026	26.885	0.002	0.002	0.000	0.000	0.000	0.000
346	A	435	HOH	0	-0.021	-0.012	44.214	0.001	0.001	0.000	0.000	0.000	0.000
347	A	436	HOH	0	0.023	0.023	41.986	0.000	0.000	0.000	0.000	0.000	0.000
348	A	437	HOH	0	-0.005	-0.008	20.295	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	438	HOH	0	0.011	0.001	41.182	0.000	0.000	0.000	0.000	0.000	0.000
350	A	439	HOH	0	0.060	0.070	11.617	0.026	0.026	0.000	0.000	0.000	0.000
351	A	440	HOH	0	0.005	0.006	23.962	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	441	HOH	0	-0.028	-0.018	11.096	-0.013	-0.013	0.000	0.000	0.000	0.000
353	A	442	HOH	0	0.003	0.002	27.030	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	443	HOH	0	0.004	-0.010	26.797	0.003	0.003	0.000	0.000	0.000	0.000
355	A	444	HOH	0	0.009	0.009	23.946	0.001	0.001	0.000	0.000	0.000	0.000
356	A	445	HOH	0	-0.019	-0.019	9.717	0.053	0.053	0.000	0.000	0.000	0.000
357	A	446	HOH	0	0.036	0.019	43.149	0.001	0.001	0.000	0.000	0.000	0.000
358	A	447	HOH	0	-0.053	-0.037	29.977	0.001	0.001	0.000	0.000	0.000	0.000
359	A	448	HOH	0	0.011	0.019	15.569	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	449	HOH	0	0.017	0.017	28.856	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	450	HOH	0	-0.016	-0.041	10.242	0.018	0.018	0.000	0.000	0.000	0.000
362	A	451	HOH	0	-0.025	-0.017	20.884	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	452	HOH	0	-0.002	-0.007	10.461	0.009	0.009	0.000	0.000	0.000	0.000
364	A	453	HOH	0	-0.013	-0.019	12.640	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	454	HOH	0	0.047	0.025	22.056	0.000	0.000	0.000	0.000	0.000	0.000
366	A	455	HOH	0	-0.002	-0.018	27.033	0.002	0.002	0.000	0.000	0.000	0.000
367	A	456	HOH	0	0.033	0.019	29.001	0.001	0.001	0.000	0.000	0.000	0.000
368	A	457	HOH	0	-0.017	-0.007	29.389	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	458	HOH	0	-0.012	-0.038	10.251	0.072	0.072	0.000	0.000	0.000	0.000
370	A	459	HOH	0	-0.040	-0.021	48.277	0.000	0.000	0.000	0.000	0.000	0.000
371	A	460	HOH	0	-0.018	-0.031	41.875	0.000	0.000	0.000	0.000	0.000	0.000
372	A	461	HOH	0	0.038	0.023	22.555	0.001	0.001	0.000	0.000	0.000	0.000
373	A	462	HOH	0	0.015	0.015	13.160	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	463	HOH	0	0.024	0.015	23.224	0.003	0.003	0.000	0.000	0.000	0.000
375	A	464	HOH	0	-0.004	0.000	25.163	0.000	0.000	0.000	0.000	0.000	0.000
376	A	465	HOH	0	-0.020	-0.011	13.900	0.008	0.008	0.000	0.000	0.000	0.000
377	A	466	HOH	0	0.029	0.017	36.837	0.000	0.000	0.000	0.000	0.000	0.000
378	A	467	HOH	0	0.002	-0.006	32.632	0.000	0.000	0.000	0.000	0.000	0.000
379	A	468	HOH	0	0.014	0.007	26.614	0.001	0.001	0.000	0.000	0.000	0.000
380	A	469	HOH	0	-0.010	-0.004	19.375	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	470	HOH	0	0.030	0.033	30.976	0.001	0.001	0.000	0.000	0.000	0.000
382	A	471	HOH	0	-0.030	-0.011	7.928	0.015	0.015	0.000	0.000	0.000	0.000
383	A	472	HOH	0	0.018	0.010	31.568	0.001	0.001	0.000	0.000	0.000	0.000
384	A	473	HOH	0	0.012	0.006	26.156	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	474	HOH	0	-0.057	-0.072	20.598	0.002	0.002	0.000	0.000	0.000	0.000
386	A	475	HOH	0	-0.004	-0.001	32.701	0.001	0.001	0.000	0.000	0.000	0.000
387	A	476	HOH	0	0.030	0.029	40.424	0.000	0.000	0.000	0.000	0.000	0.000
388	A	477	HOH	0	-0.009	-0.022	26.029	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	478	HOH	0	0.027	0.028	25.470	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	479	HOH	0	0.005	0.001	26.003	0.000	0.000	0.000	0.000	0.000	0.000
391	A	480	HOH	0	0.035	0.019	14.572	0.004	0.004	0.000	0.000	0.000	0.000
392	A	481	HOH	0	0.029	0.035	13.486	0.006	0.006	0.000	0.000	0.000	0.000
393	A	482	HOH	0	0.037	0.039	29.216	0.002	0.002	0.000	0.000	0.000	0.000
394	A	483	HOH	0	-0.003	0.000	21.454	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	484	HOH	0	-0.037	-0.037	33.099	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(C:1:02J )