FMO DATABASE

FMODB ID: Z24JN

Calculation Name: 7CBT-A-Xray198

Preferred Name:

Target Type:

Ligand Name: (1s,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: K36

PDB ID: 7CBT

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	391
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4633792.154
FMO2-HF: Nuclear repulsion	4506203.193552
FMO2-HF: Total energy	-127588.960448
FMO2-MP2: Total energy	-127946.759852

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 1-141,143-298 : frag 299)

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.
-121.3020	-95.6136	75.6874	-31.9369	-69.4389	0.0919

Interactive mode: IFIE and PIEDA for fragment #299(A:401:K36 )

Summations of interaction energy for fragment #299(A:401:K36 )

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.
-131.215	-109.005	89.125	-37.409	-73.928	-0.128

Interaction energy analysis for fragmet #299(A:401:K36 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.179 / q_NPA : -0.162

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	4	ARG	2	1.795	1.866	22.841	-1.053	-1.053	0.000	0.000	0.000	0.000
2	A	5	LYS	1	0.935	0.991	17.173	-0.927	-0.927	0.000	0.000	0.000	0.000
3	A	6	MET	0	-0.006	0.009	20.868	0.007	0.007	0.000	0.000	0.000	0.000
4	A	7	ALA	0	0.031	0.017	17.441	0.027	0.027	0.000	0.000	0.000	0.000
5	A	8	PHE	0	0.010	-0.004	19.351	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.009	-0.014	19.927	0.083	0.083	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.028	-0.017	17.965	0.002	0.002	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.024	0.025	19.412	0.051	0.051	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.893	0.938	21.227	-0.684	-0.684	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.047	0.034	15.376	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.824	-0.897	16.483	1.202	1.202	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.063	-0.014	17.411	0.005	0.005	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.021	-0.007	17.224	-0.131	-0.131	0.000	0.000	0.000	0.000
14	A	17	MET	0	-0.030	0.034	10.843	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.015	0.004	12.952	-0.159	-0.159	0.000	0.000	0.000	0.000
16	A	19	GLN	0	0.011	0.013	10.192	0.330	0.330	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.015	-0.004	9.931	-0.330	-0.330	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.000	0.006	9.549	0.358	0.358	0.000	0.000	0.000	0.000
19	A	22	CYS	0	0.000	0.032	10.860	-0.166	-0.166	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.008	0.011	11.471	-0.075	-0.075	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.009	-0.005	10.178	0.043	0.043	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.035	0.001	6.106	0.171	0.171	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.027	-0.025	6.774	-0.197	-0.197	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.059	-0.025	4.018	0.517	0.881	0.000	-0.051	-0.313	0.000
25	A	28	ASN	0	-0.028	-0.020	5.825	-1.950	-1.950	0.000	0.000	0.000	0.000
26	A	29	GLY	0	0.017	0.000	8.148	-0.124	-0.124	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.009	-0.002	11.102	0.075	0.075	0.000	0.000	0.000	0.000
28	A	31	TRP	0	-0.021	-0.031	14.080	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.005	0.001	17.345	0.010	0.010	0.000	0.000	0.000	0.000
30	A	33	ASP	-1	-0.797	-0.897	20.360	0.477	0.477	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.825	-0.882	22.629	0.396	0.396	0.000	0.000	0.000	0.000
32	A	35	VAL	0	-0.004	-0.013	18.152	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.006	0.001	13.761	0.089	0.089	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.001	0.006	13.953	-0.136	-0.136	0.000	0.000	0.000	0.000
35	A	38	CYS	0	0.007	-0.001	8.966	0.271	0.271	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.051	0.031	5.565	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.791	0.868	6.578	1.027	1.027	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.009	-0.011	2.379	-1.403	0.909	4.646	-1.685	-5.273	-0.004
39	A	42	VAL	0	0.013	0.007	4.402	-0.168	0.020	-0.001	-0.016	-0.172	0.000
40	A	43	ILE	0	-0.038	-0.026	7.110	0.127	0.127	0.000	0.000	0.000	0.000
41	A	44	CYS	0	-0.066	-0.016	4.549	-0.002	0.094	-0.001	-0.007	-0.088	0.000
42	A	45	THR	0	0.031	0.001	6.804	0.218	0.218	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.005	-0.024	6.800	-0.295	-0.295	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.821	-0.887	6.779	-1.887	-1.887	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.767	-0.860	7.453	-1.100	-1.100	0.000	0.000	0.000	0.000
46	A	49	MET	0	-0.022	-0.014	2.442	-2.512	-1.413	2.349	-0.528	-2.920	0.000
47	A	50	LEU	0	-0.005	0.014	3.795	-0.899	-0.563	0.004	-0.127	-0.213	-0.001
48	A	51	ASN	0	-0.095	-0.058	6.494	0.206	0.206	0.000	0.000	0.000	0.000
49	A	52	PRO	0	0.016	0.037	4.519	0.200	0.276	-0.001	-0.004	-0.071	0.000
50	A	53	ASN	0	0.022	0.009	7.838	0.056	0.056	0.000	0.000	0.000	0.000
51	A	54	TYR	0	0.056	-0.032	3.006	-0.286	0.240	0.039	-0.142	-0.423	0.000
52	A	55	GLU	-1	-0.933	-0.962	9.673	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.842	-0.894	13.252	-0.449	-0.449	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.093	-0.045	8.428	0.059	0.059	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.036	0.009	12.359	0.074	0.074	0.000	0.000	0.000	0.000
56	A	59	ILE	0	-0.010	0.002	13.644	0.070	0.070	0.000	0.000	0.000	0.000
57	A	60	ARG	1	0.751	0.876	14.927	0.525	0.525	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.858	0.921	11.044	0.386	0.386	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.007	0.007	16.864	0.024	0.024	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.040	0.018	18.131	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	HIS	0	-0.011	-0.003	18.940	0.029	0.029	0.000	0.000	0.000	0.000
62	A	65	ASN	0	0.005	0.010	15.876	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.033	0.012	11.926	0.010	0.010	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.017	-0.008	14.745	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.024	0.023	14.104	0.137	0.137	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.013	-0.001	14.840	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.051	0.021	15.432	0.163	0.163	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.018	0.005	16.838	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	72	ASN	0	0.012	0.005	18.143	0.013	0.013	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.019	0.005	20.844	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.003	-0.011	18.794	0.058	0.058	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.002	0.010	18.421	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.868	0.915	20.068	-0.236	-0.236	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.038	0.023	17.427	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.079	-0.046	20.796	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.015	-0.010	21.464	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.010	-0.010	16.248	0.019	0.019	0.000	0.000	0.000	0.000
78	A	81	SER	0	0.023	0.011	16.247	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	82	MET	0	0.004	0.033	11.267	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.002	0.021	13.691	0.037	0.037	0.000	0.000	0.000	0.000
81	A	84	ASN	0	0.004	0.000	12.240	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	85	CYS	0	-0.015	-0.013	7.196	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.008	0.006	8.301	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.027	-0.019	10.790	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.852	0.917	12.488	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.018	-0.012	13.848	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.809	0.902	17.529	-0.271	-0.271	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.004	-0.008	19.370	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.809	-0.899	22.227	0.301	0.301	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.055	-0.022	24.153	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.031	0.002	23.483	0.034	0.034	0.000	0.000	0.000	0.000
92	A	95	ASN	0	-0.005	-0.019	20.038	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	96	PRO	0	-0.018	0.004	23.252	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.903	0.960	21.175	-0.795	-0.795	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.023	0.023	22.500	0.079	0.079	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.047	-0.007	21.878	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.874	0.909	24.809	-0.490	-0.490	0.000	0.000	0.000	0.000
98	A	101	TYR	0	-0.033	-0.048	21.720	0.067	0.067	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.889	0.941	22.325	-0.685	-0.685	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.005	0.008	18.256	0.107	0.107	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.026	-0.015	19.500	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.817	0.896	14.657	-0.511	-0.511	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.017	-0.002	15.620	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.027	0.000	19.342	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	PRO	0	0.029	0.009	18.611	0.100	0.100	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.012	0.002	18.841	-0.086	-0.086	0.000	0.000	0.000	0.000
107	A	110	GLN	0	0.008	0.013	19.750	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	111	THR	0	-0.025	-0.039	17.288	0.097	0.097	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.006	0.005	11.497	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.009	0.018	15.261	0.034	0.034	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.013	-0.010	8.915	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.003	0.004	12.312	-0.227	-0.227	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.034	0.038	8.636	0.333	0.333	0.000	0.000	0.000	0.000
114	A	117	CYS	0	-0.025	-0.004	8.592	-0.994	-0.994	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.018	0.000	5.514	1.598	1.598	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.003	-0.009	7.824	-0.507	-0.507	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.042	0.028	9.426	-0.396	-0.396	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.050	-0.015	11.452	-0.328	-0.328	0.000	0.000	0.000	0.000
119	A	122	PRO	0	0.025	-0.005	12.062	0.287	0.287	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.014	0.008	10.780	-0.108	-0.108	0.000	0.000	0.000	0.000
121	A	124	GLY	0	0.027	0.014	12.825	-0.305	-0.305	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.037	-0.021	13.029	0.296	0.296	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.002	-0.001	7.572	-0.281	-0.281	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.010	-0.023	13.930	0.217	0.217	0.000	0.000	0.000	0.000
125	A	128	CYS	0	-0.020	0.005	11.170	0.269	0.269	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.022	0.020	13.854	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	130	MET	0	0.000	0.037	12.931	0.263	0.263	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.714	0.837	13.585	-1.087	-1.087	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.038	0.019	16.150	0.024	0.024	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.009	0.036	14.847	0.139	0.139	0.000	0.000	0.000	0.000
131	A	134	PHE	0	-0.014	-0.017	14.400	0.005	0.005	0.000	0.000	0.000	0.000
132	A	135	THR	0	0.029	0.011	10.366	0.144	0.144	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.013	-0.013	8.019	-0.285	-0.285	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.902	0.961	8.707	-0.426	-0.426	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.034	0.021	7.013	-0.327	-0.327	0.000	0.000	0.000	0.000
136	A	139	SER	0	-0.014	-0.005	6.416	-1.029	-1.029	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.002	0.010	2.625	-2.583	-1.136	1.707	-1.051	-2.103	0.012
138	A	141	LEU	0	0.087	0.064	2.450	-10.058	-7.517	1.763	-1.389	-2.915	-0.007
139	A	142	ASN	0	0.067	0.035	2.298	-3.252	2.521	3.103	-2.803	-6.073	-0.019
140	A	143	GLY	0	0.022	0.019	1.911	1.588	1.463	1.735	-0.252	-1.358	-0.002
141	A	144	SER	0	0.033	0.027	2.380	0.533	2.782	1.133	-1.043	-2.340	-0.002
143	A	146	GLY	0	0.074	0.017	3.603	-1.855	-0.089	-0.009	-0.717	-1.040	-0.001
144	A	147	SER	0	-0.093	-0.038	6.552	-0.930	-0.930	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.018	-0.004	8.652	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	149	GLY	0	-0.036	-0.021	11.345	0.150	0.150	0.000	0.000	0.000	0.000
147	A	150	PHE	0	-0.037	-0.038	13.388	-0.259	-0.259	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.039	0.010	17.139	0.021	0.021	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.061	-0.026	20.365	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.798	-0.857	23.590	0.552	0.552	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.018	0.009	27.051	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.810	-0.903	28.639	0.515	0.515	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.031	0.004	24.980	0.015	0.015	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.010	0.004	19.668	0.018	0.018	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.014	0.021	21.386	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.048	0.012	15.949	0.087	0.087	0.000	0.000	0.000	0.000
157	A	160	CYS	0	0.017	0.025	15.240	-0.135	-0.135	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.027	0.011	6.488	-0.806	-0.806	0.000	0.000	0.000	0.000
159	A	162	MET	0	0.028	0.018	8.685	-0.056	-0.056	0.000	0.000	0.000	0.000
160	A	163	HIS	0	0.005	0.009	1.772	-18.180	-22.366	12.010	-3.876	-3.948	0.041
161	A	164	HIS	0	-0.022	-0.023	3.732	-2.699	-1.600	0.004	-0.386	-0.717	-0.001
162	A	165	MET	0	0.019	-0.007	2.052	-23.456	-19.618	12.361	-6.069	-10.130	-0.030
163	A	166	GLU	-1	-0.815	-0.885	1.871	-28.484	-25.184	14.504	-6.015	-11.789	-0.018
164	A	167	LEU	0	-0.019	-0.002	3.310	-2.454	-0.513	0.130	-0.727	-1.344	-0.004
165	A	168	PRO	0	0.011	-0.010	4.901	-1.753	-1.568	-0.001	-0.002	-0.182	0.000
166	A	169	THR	0	-0.043	-0.029	6.044	-0.419	-0.419	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.035	0.033	5.489	0.148	0.148	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.033	0.007	6.466	0.582	0.582	0.000	0.000	0.000	0.000
169	A	172	HIS	0	-0.076	-0.049	2.906	-0.110	1.882	0.403	-0.792	-1.603	0.007
170	A	173	ALA	0	0.029	0.006	5.995	-1.865	-1.865	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.010	-0.013	6.571	0.553	0.553	0.000	0.000	0.000	0.000
172	A	175	THR	0	-0.013	0.016	8.468	-0.327	-0.327	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.719	-0.840	11.028	0.902	0.902	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.014	-0.009	13.072	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.802	-0.827	15.228	0.302	0.302	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.007	0.006	11.678	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	180	ASN	0	-0.033	-0.035	11.282	-0.276	-0.276	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.026	-0.010	5.132	0.140	0.140	0.000	0.000	0.000	0.000
179	A	182	TYR	0	-0.049	-0.016	11.032	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	183	GLY	0	0.059	0.020	11.586	0.167	0.167	0.000	0.000	0.000	0.000
181	A	184	PRO	0	-0.059	-0.007	12.155	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.017	0.019	6.802	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.011	0.006	5.647	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.686	-0.807	2.814	-2.815	-1.882	0.196	-0.237	-0.892	0.000
185	A	188	ARG	1	0.865	0.937	2.762	-0.518	1.374	1.165	-0.880	-2.177	-0.013
186	A	189	GLN	0	0.051	0.039	1.840	-17.500	-18.438	18.228	-6.631	-10.659	-0.053
187	A	190	THR	0	0.003	-0.014	2.680	3.064	-0.090	0.222	3.497	-0.565	0.001
188	A	191	ALA	0	-0.021	0.000	6.009	0.433	0.433	0.000	0.000	0.000	0.000
189	A	192	GLN	0	0.018	0.007	4.327	0.207	0.343	-0.001	-0.003	-0.131	0.000
190	A	193	ALA	0	0.019	-0.003	9.027	0.122	0.122	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.050	0.025	11.592	0.061	0.061	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.006	0.014	13.062	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.018	-0.011	16.550	0.068	0.068	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.740	-0.865	16.576	0.781	0.781	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.048	-0.030	19.160	-0.063	-0.063	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.038	-0.016	20.521	0.076	0.076	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.029	-0.009	18.612	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	201	THR	0	0.011	-0.021	23.129	0.004	0.004	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.017	0.008	25.815	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.017	-0.007	21.363	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	204	VAL	0	-0.030	0.009	24.983	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	205	LEU	0	0.013	0.000	26.718	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.013	0.014	26.945	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	207	TRP	0	0.009	0.000	25.719	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.011	0.012	27.960	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	209	TYR	0	0.009	-0.015	31.271	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	210	ALA	0	-0.003	-0.002	29.034	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.010	-0.007	30.816	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.013	0.001	32.210	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	213	ILE	0	-0.004	0.007	33.263	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.087	-0.028	31.900	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.005	0.005	34.733	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.871	-0.931	33.001	0.203	0.203	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.994	0.971	35.763	-0.175	-0.175	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.058	-0.039	33.065	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.011	0.000	33.953	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.040	-0.001	37.167	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.026	-0.021	39.568	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.973	0.980	42.121	-0.100	-0.100	0.000	0.000	0.000	0.000
220	A	223	PHE	0	-0.086	-0.038	42.503	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	224	THR	0	0.065	0.025	42.856	0.008	0.008	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.025	-0.014	38.761	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.037	-0.003	41.587	0.009	0.009	0.000	0.000	0.000	0.000
224	A	227	LEU	0	0.074	0.032	35.204	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.017	-0.024	37.226	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.765	-0.862	38.468	0.108	0.108	0.000	0.000	0.000	0.000
227	A	230	PHE	0	-0.069	-0.031	31.739	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	231	ASN	0	0.042	0.008	33.182	0.016	0.016	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.009	0.011	33.886	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	233	VAL	0	-0.011	-0.013	34.968	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	234	ALA	0	0.028	0.019	30.798	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	235	MET	0	0.036	0.012	30.365	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.869	0.946	30.052	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.021	-0.011	29.129	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	238	ASN	0	-0.040	-0.027	24.789	0.026	0.026	0.000	0.000	0.000	0.000
236	A	239	TYR	0	0.004	-0.010	25.093	0.042	0.042	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.798	-0.838	23.668	0.366	0.366	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.012	0.015	26.666	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.021	0.021	29.094	0.034	0.034	0.000	0.000	0.000	0.000
240	A	243	THR	0	0.039	0.023	30.294	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	244	GLN	0	0.024	-0.012	32.799	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.908	-0.949	30.528	0.360	0.360	0.000	0.000	0.000	0.000
243	A	246	HIS	0	0.038	0.024	27.465	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.041	-0.015	31.450	0.005	0.005	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.834	-0.923	34.825	0.246	0.246	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.055	-0.030	29.141	0.008	0.008	0.000	0.000	0.000	0.000
247	A	250	LEU	0	-0.028	-0.018	30.237	0.013	0.013	0.000	0.000	0.000	0.000
248	A	251	GLY	0	-0.011	-0.001	33.360	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	252	PRO	0	-0.002	-0.017	34.162	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	253	LEU	0	0.053	0.031	30.541	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.025	-0.013	35.276	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.005	-0.001	38.160	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.035	-0.021	36.552	0.002	0.002	0.000	0.000	0.000	0.000
254	A	257	THR	0	-0.027	-0.029	36.675	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.022	0.007	39.845	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.015	0.006	38.362	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.032	0.050	39.412	0.014	0.014	0.000	0.000	0.000	0.000
258	A	261	VAL	0	0.071	0.025	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	262	LEU	0	0.012	0.007	37.205	0.001	0.001	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.900	-0.954	39.173	0.161	0.161	0.000	0.000	0.000	0.000
261	A	264	MET	0	0.008	0.013	34.390	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.072	-0.039	34.980	0.009	0.009	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.005	0.013	36.051	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	267	SER	0	0.037	0.025	36.892	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.021	0.014	30.032	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.885	0.939	33.738	-0.138	-0.138	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.906	-0.947	35.735	0.102	0.102	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.016	-0.014	31.969	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.044	-0.014	29.312	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	273	GLN	0	-0.090	-0.027	32.837	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	274	ASN	0	0.000	0.001	35.864	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.000	0.018	32.070	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	276	MET	0	0.012	0.001	27.606	0.009	0.009	0.000	0.000	0.000	0.000
274	A	277	ASN	0	0.010	0.006	32.914	0.010	0.010	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.005	0.005	32.526	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.869	0.946	33.138	-0.118	-0.118	0.000	0.000	0.000	0.000
277	A	280	THR	0	0.007	0.012	29.082	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	ILE	0	-0.007	0.014	29.343	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	282	LEU	0	-0.041	-0.018	27.984	0.023	0.023	0.000	0.000	0.000	0.000
280	A	283	GLY	0	-0.011	0.000	27.533	0.025	0.025	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.048	-0.021	24.379	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.022	0.003	25.446	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	286	LEU	0	-0.023	-0.016	21.263	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	287	LEU	0	0.002	-0.011	25.078	0.018	0.018	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.755	-0.861	19.943	0.735	0.735	0.000	0.000	0.000	0.000
286	A	289	ASP	-1	-0.692	-0.786	19.881	0.633	0.633	0.000	0.000	0.000	0.000
287	A	290	GLU	-1	-0.745	-0.844	15.398	1.367	1.367	0.000	0.000	0.000	0.000
288	A	291	PHE	0	-0.042	-0.023	19.651	0.088	0.088	0.000	0.000	0.000	0.000
289	A	292	THR	0	0.020	0.018	21.804	-0.065	-0.065	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.066	0.008	24.363	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	294	PHE	0	0.002	0.026	24.744	-0.015	-0.015	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.767	-0.857	21.824	0.852	0.852	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.040	-0.018	25.139	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	297	VAL	0	0.039	0.015	28.008	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	298	ARG	1	0.895	0.970	21.591	-0.800	-0.800	0.000	0.000	0.000	0.000
296	A	299	GLN	0	-0.048	-0.021	24.577	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	300	CYS	0	-0.119	-0.068	28.762	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	301	SER	-1	-0.813	-0.858	32.151	0.374	0.374	0.000	0.000	0.000	0.000
300	A	501	HOH	0	-0.028	-0.039	43.911	0.004	0.004	0.000	0.000	0.000	0.000
301	A	502	HOH	0	0.017	-0.001	2.436	-0.190	1.288	0.650	-0.970	-1.159	-0.006
302	A	503	HOH	0	-0.045	-0.032	15.216	-0.068	-0.068	0.000	0.000	0.000	0.000
303	A	504	HOH	0	-0.059	-0.052	15.052	-0.043	-0.043	0.000	0.000	0.000	0.000
304	A	506	HOH	0	-0.047	-0.035	10.344	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	507	HOH	0	0.029	0.020	18.629	0.022	0.022	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.024	-0.031	18.640	0.025	0.025	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.025	-0.028	11.268	0.036	0.036	0.000	0.000	0.000	0.000
308	A	510	HOH	0	-0.052	-0.039	19.578	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	511	HOH	0	0.017	-0.006	25.891	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	513	HOH	0	-0.015	-0.026	11.593	0.018	0.018	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.054	-0.041	25.465	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	515	HOH	0	-0.017	-0.015	19.932	0.018	0.018	0.000	0.000	0.000	0.000
313	A	516	HOH	0	-0.060	-0.053	21.488	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	517	HOH	0	-0.018	-0.014	19.889	0.015	0.015	0.000	0.000	0.000	0.000
315	A	518	HOH	0	0.023	0.011	10.770	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	519	HOH	0	-0.032	-0.021	7.223	-0.219	-0.219	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.039	-0.035	15.030	-0.090	-0.090	0.000	0.000	0.000	0.000
318	A	521	HOH	0	0.013	0.015	25.317	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	522	HOH	0	-0.020	-0.022	5.719	-0.569	-0.569	0.000	0.000	0.000	0.000
320	A	523	HOH	0	-0.045	-0.052	13.092	0.107	0.107	0.000	0.000	0.000	0.000
321	A	525	HOH	0	-0.023	-0.015	9.119	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	526	HOH	0	-0.013	-0.014	35.467	0.007	0.007	0.000	0.000	0.000	0.000
323	A	527	HOH	0	-0.044	-0.044	23.176	0.025	0.025	0.000	0.000	0.000	0.000
324	A	528	HOH	0	-0.017	-0.040	23.781	0.027	0.027	0.000	0.000	0.000	0.000
325	A	529	HOH	0	-0.024	-0.017	11.643	0.062	0.062	0.000	0.000	0.000	0.000
326	A	530	HOH	0	-0.041	-0.042	17.852	0.043	0.043	0.000	0.000	0.000	0.000
327	A	532	HOH	0	-0.043	-0.041	20.804	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	533	HOH	0	-0.035	-0.015	13.216	0.002	0.002	0.000	0.000	0.000	0.000
329	A	534	HOH	0	-0.031	-0.027	20.480	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	535	HOH	0	0.000	0.002	15.232	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	536	HOH	0	-0.026	-0.035	17.179	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	537	HOH	0	-0.033	-0.043	10.939	0.208	0.208	0.000	0.000	0.000	0.000
333	A	538	HOH	0	-0.036	-0.030	39.581	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	540	HOH	0	-0.025	-0.022	22.624	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	541	HOH	0	-0.005	-0.010	34.373	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	542	HOH	0	-0.023	-0.022	20.546	0.019	0.019	0.000	0.000	0.000	0.000
337	A	543	HOH	0	-0.023	-0.039	12.308	0.023	0.023	0.000	0.000	0.000	0.000
338	A	544	HOH	0	-0.017	-0.013	13.567	-0.069	-0.069	0.000	0.000	0.000	0.000
339	A	545	HOH	0	-0.003	-0.006	7.434	0.132	0.132	0.000	0.000	0.000	0.000
340	A	546	HOH	0	0.012	0.013	39.911	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	547	HOH	0	-0.005	-0.021	18.417	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	548	HOH	0	-0.053	-0.037	34.566	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	549	HOH	0	-0.010	-0.014	26.756	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	550	HOH	0	0.032	0.022	18.652	0.009	0.009	0.000	0.000	0.000	0.000
345	A	551	HOH	0	-0.033	-0.038	3.116	1.848	2.176	0.005	-0.141	-0.192	0.000
346	A	552	HOH	0	0.023	0.012	16.238	0.010	0.010	0.000	0.000	0.000	0.000
347	A	553	HOH	0	0.039	0.018	33.717	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	554	HOH	0	-0.014	-0.012	22.638	0.008	0.008	0.000	0.000	0.000	0.000
349	A	555	HOH	0	-0.068	-0.045	32.253	0.011	0.011	0.000	0.000	0.000	0.000
350	A	556	HOH	0	-0.057	-0.044	17.686	-0.060	-0.060	0.000	0.000	0.000	0.000
351	A	557	HOH	0	-0.055	-0.048	20.789	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	558	HOH	0	0.020	0.010	11.898	-0.032	-0.032	0.000	0.000	0.000	0.000
353	A	559	HOH	0	-0.032	-0.026	34.066	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	560	HOH	0	0.019	-0.002	17.622	0.028	0.028	0.000	0.000	0.000	0.000
355	A	561	HOH	0	-0.036	-0.027	6.159	-0.408	-0.408	0.000	0.000	0.000	0.000
356	A	562	HOH	0	-0.011	-0.013	37.149	0.002	0.002	0.000	0.000	0.000	0.000
357	A	563	HOH	0	-0.006	-0.015	12.756	-0.031	-0.031	0.000	0.000	0.000	0.000
358	A	564	HOH	0	-0.041	-0.027	14.351	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	565	HOH	0	-0.002	-0.012	27.477	0.013	0.013	0.000	0.000	0.000	0.000
360	A	566	HOH	0	0.011	0.002	14.937	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	567	HOH	0	0.004	-0.005	20.909	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	568	HOH	0	-0.007	-0.018	27.051	0.012	0.012	0.000	0.000	0.000	0.000
363	A	569	HOH	0	0.064	0.042	1.774	-10.619	-15.901	12.782	-4.362	-3.138	-0.028
364	A	570	HOH	0	-0.004	-0.004	34.527	0.002	0.002	0.000	0.000	0.000	0.000
365	A	571	HOH	0	0.028	0.017	24.791	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	572	HOH	0	0.009	0.003	8.440	0.048	0.048	0.000	0.000	0.000	0.000
367	A	573	HOH	0	0.008	-0.003	42.072	0.002	0.002	0.000	0.000	0.000	0.000
368	A	574	HOH	0	-0.001	0.000	15.561	0.000	0.000	0.000	0.000	0.000	0.000
369	A	575	HOH	0	0.004	-0.004	10.582	0.069	0.069	0.000	0.000	0.000	0.000
370	A	576	HOH	0	0.003	-0.004	36.436	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	577	HOH	0	-0.005	-0.002	23.367	-0.026	-0.026	0.000	0.000	0.000	0.000
372	A	578	HOH	0	-0.057	-0.036	41.220	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	579	HOH	0	0.013	0.001	40.292	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	580	HOH	0	-0.032	-0.031	24.518	0.009	0.009	0.000	0.000	0.000	0.000
375	A	581	HOH	0	-0.001	0.003	25.760	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	582	HOH	0	0.008	-0.002	13.355	0.018	0.018	0.000	0.000	0.000	0.000
377	A	583	HOH	0	-0.019	-0.024	25.090	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	585	HOH	0	-0.013	-0.010	12.435	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	586	HOH	0	-0.028	-0.021	24.788	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	587	HOH	0	-0.024	-0.019	32.077	0.006	0.006	0.000	0.000	0.000	0.000
381	A	588	HOH	0	0.003	-0.008	10.412	-0.036	-0.036	0.000	0.000	0.000	0.000
382	A	589	HOH	0	0.043	0.028	24.860	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	590	HOH	0	-0.028	-0.023	36.862	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	591	HOH	0	-0.032	-0.024	20.156	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	592	HOH	0	-0.029	-0.023	24.643	0.001	0.001	0.000	0.000	0.000	0.000
386	A	593	HOH	0	0.028	0.018	44.321	0.003	0.003	0.000	0.000	0.000	0.000
387	A	594	HOH	0	0.030	0.024	28.638	0.015	0.015	0.000	0.000	0.000	0.000
388	A	596	HOH	0	-0.029	-0.020	27.589	0.007	0.007	0.000	0.000	0.000	0.000
389	A	597	HOH	0	-0.048	-0.039	13.239	0.013	0.013	0.000	0.000	0.000	0.000
390	A	598	HOH	0	-0.005	-0.007	15.845	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	599	HOH	0	-0.037	-0.022	7.724	-0.029	-0.029	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #299(A:401:K36 )