FMO DATABASE

FMODB ID: 9Y932

Calculation Name: 7C6U-A-Xray183

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: 7C6U

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

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	422
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4851022.074879
FMO2-HF: Nuclear repulsion	4720300.311542
FMO2-HF: Total energy	-130721.763336
FMO2-MP2: Total energy	-131088.028553

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302)

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.
-150.0907	-117.9363	70.7904	-33.4338	-69.5110	0.0323

Interactive mode: IFIE and PIEDA for fragment #302(A:401:K36 )

Summations of interaction energy for fragment #302(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.
-156.28	-120.109	73.922	-36.835	-73.259	-0.069

Interaction energy analysis for fragmet #302(A:401:K36 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.090

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	0.804	0.882	34.604	-0.306	-0.306	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.041	0.039	31.352	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.039	0.019	25.391	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.881	0.918	22.005	-0.589	-0.589	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.869	0.944	17.243	-0.909	-0.909	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.015	0.005	20.867	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.002	0.022	17.708	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.017	-0.009	19.613	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.014	20.310	0.081	0.081	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.000	-0.023	18.056	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.034	19.426	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.916	0.950	21.334	-0.642	-0.642	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.017	0.012	15.542	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.801	-0.874	16.711	1.152	1.152	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.039	-0.002	17.511	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.009	17.251	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.028	0.025	10.801	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.002	12.684	-0.115	-0.115	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.009	-0.002	9.528	0.218	0.218	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.013	9.215	-0.199	-0.199	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.001	-0.020	8.704	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.014	10.208	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.036	10.982	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.018	-0.017	10.788	0.053	0.053	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	-0.009	6.489	0.304	0.304	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.015	-0.008	6.264	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.025	3.378	-0.389	0.098	0.006	-0.117	-0.377	0.000
28	A	28	ASN	0	-0.012	-0.016	5.100	-1.072	-0.995	-0.001	-0.003	-0.072	0.000
29	A	29	GLY	0	0.027	0.004	7.778	-0.380	-0.380	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.002	10.809	0.154	0.154	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.034	-0.020	13.954	-0.148	-0.148	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.018	0.012	17.125	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.888	20.070	0.343	0.343	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.796	-0.856	22.474	0.251	0.251	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.022	-0.011	17.814	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.019	-0.011	13.385	0.090	0.090	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.018	-0.015	13.756	-0.146	-0.146	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	0.011	8.930	0.314	0.314	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.019	5.402	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.848	0.907	6.044	1.308	1.308	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.029	-0.022	2.515	-8.231	-3.708	3.989	-2.597	-5.915	-0.022
42	A	42	VAL	0	0.021	0.008	4.308	-0.145	0.062	-0.001	-0.033	-0.172	0.000
43	A	43	ILE	0	-0.033	-0.009	7.329	0.442	0.442	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.065	-0.013	4.541	0.056	0.131	-0.001	-0.007	-0.066	0.000
45	A	45	THR	0	0.006	-0.025	6.630	0.157	0.157	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.025	6.228	-0.218	-0.218	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.957	-0.967	7.429	-0.711	-0.711	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.815	-0.887	6.731	-0.969	-0.969	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.047	-0.020	2.303	-2.419	-1.468	2.662	-0.596	-3.017	-0.005
50	A	50	LEU	0	0.013	0.031	3.868	-0.728	-0.416	0.004	-0.087	-0.228	0.000
51	A	51	ASN	0	-0.015	-0.035	6.567	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.045	4.249	0.159	0.244	-0.001	-0.007	-0.077	0.000
53	A	53	ASN	0	-0.016	-0.014	7.470	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.009	-0.044	2.846	-0.739	0.096	0.134	-0.282	-0.686	0.000
55	A	55	GLU	-1	-0.830	-0.915	9.420	-0.396	-0.396	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.838	-0.907	12.684	-0.417	-0.417	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.042	8.387	0.049	0.049	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.006	0.004	12.167	0.061	0.061	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.023	13.506	0.075	0.075	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.828	0.913	14.985	0.515	0.515	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.857	0.946	11.046	0.520	0.520	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.049	0.011	16.443	0.029	0.029	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.041	0.027	18.120	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.006	-0.002	18.901	0.039	0.039	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	0.004	15.747	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.029	0.017	12.002	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.003	14.066	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.009	0.000	13.398	0.063	0.063	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.032	0.026	14.140	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.041	0.022	14.838	0.122	0.122	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.011	16.364	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.009	-0.008	17.436	0.041	0.041	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.006	20.123	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.029	-0.019	19.041	0.016	0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.012	17.602	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.964	0.996	19.477	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.006	16.991	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.043	20.369	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	-0.003	21.304	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.012	16.008	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.004	-0.001	16.428	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.022	10.915	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.054	0.044	13.537	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.023	12.380	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.004	7.260	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.000	8.251	-0.302	-0.302	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.021	10.362	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.952	12.069	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	0.012	13.527	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.877	0.946	17.301	-0.099	-0.099	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.023	-0.016	18.687	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.866	-0.940	21.629	0.234	0.234	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.060	-0.024	23.279	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.000	23.263	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.027	20.039	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.009	23.143	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.787	0.880	20.749	-0.661	-0.661	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.011	0.013	22.613	0.067	0.067	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.041	-0.008	22.081	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.908	0.931	24.670	-0.406	-0.406	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.042	21.962	0.061	0.061	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.852	0.921	22.854	-0.544	-0.544	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.020	0.004	18.248	0.110	0.110	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	0.014	20.000	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.904	13.880	-0.385	-0.385	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.004	0.010	15.762	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.058	0.037	19.135	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.012	0.006	18.398	0.103	0.103	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.065	0.032	18.796	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.024	0.011	19.873	-0.074	-0.074	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.032	17.541	0.122	0.122	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	0.005	11.805	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.012	15.552	0.058	0.058	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.005	9.116	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.009	12.517	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.045	9.408	0.327	0.327	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.071	-0.008	8.705	-1.060	-1.060	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.003	5.472	1.779	1.779	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.011	7.485	-0.663	-0.663	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.036	9.149	-0.380	-0.380	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.030	-0.009	11.164	-0.252	-0.252	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.033	12.040	0.357	0.357	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.075	-0.038	11.506	-0.163	-0.163	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.010	13.210	-0.279	-0.279	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.005	13.354	0.346	0.346	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.073	-0.037	8.213	-0.187	-0.187	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.041	0.032	14.316	0.266	0.266	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.041	-0.018	11.444	0.298	0.298	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.017	14.033	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.035	0.017	12.912	0.188	0.188	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.764	0.844	13.664	-0.912	-0.912	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.019	0.015	16.093	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.047	0.001	14.221	0.148	0.148	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.002	13.931	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.025	0.017	10.374	0.150	0.150	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	0.005	8.015	-0.267	-0.267	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.965	8.826	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.060	0.024	7.931	-0.366	-0.366	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.002	6.697	-1.171	-1.171	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.018	0.007	2.660	-2.236	-0.636	1.558	-1.019	-2.138	0.012
141	A	141	LEU	0	0.099	0.065	2.659	-7.747	-5.582	0.812	-0.970	-2.007	-0.006
142	A	142	ASN	0	0.033	0.021	2.160	-3.640	1.568	2.992	-2.916	-5.284	-0.006
143	A	143	GLY	0	0.036	0.027	2.477	-2.358	-2.047	1.015	0.282	-1.609	0.008
144	A	144	SER	0	0.026	0.013	2.541	-0.551	1.395	0.777	-0.645	-2.079	-0.001
146	A	146	GLY	0	0.058	0.023	3.570	-2.512	-0.935	-0.007	-0.594	-0.975	0.000
147	A	147	SER	0	-0.057	-0.026	6.661	-0.891	-0.891	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.000	-0.015	8.726	0.166	0.166	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.038	-0.027	11.608	0.207	0.207	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.004	-0.022	13.540	-0.291	-0.291	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.049	0.009	17.283	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.031	-0.010	20.597	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.774	-0.855	23.941	0.561	0.561	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.025	0.000	27.210	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.903	-0.936	28.527	0.460	0.460	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.047	-0.007	25.680	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.006	20.018	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.002	21.521	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.015	16.183	0.107	0.107	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.003	16.097	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.052	0.052	7.316	0.660	0.660	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.036	8.510	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	163	HIS	1	0.824	0.901	1.685	-41.357	-47.265	17.444	-6.033	-5.503	0.064
164	A	164	HIS	0	0.015	0.005	3.345	-3.652	-2.514	0.013	-0.372	-0.779	-0.001
165	A	165	MET	0	0.026	0.015	2.035	-24.901	-19.965	12.093	-6.928	-10.100	-0.029
166	A	166	GLU	-1	-0.804	-0.882	2.003	-27.892	-22.986	11.410	-4.729	-11.588	-0.013
167	A	167	LEU	0	-0.001	0.002	2.470	-10.266	-7.333	1.180	-1.598	-2.515	-0.021
168	A	168	PRO	0	0.066	0.025	4.373	-1.805	-1.542	-0.001	-0.040	-0.223	0.000
169	A	169	THR	0	-0.064	-0.038	5.681	0.024	0.024	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.046	0.035	5.669	0.507	0.507	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.061	0.004	6.681	1.066	1.066	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.013	-0.008	2.857	0.482	2.333	0.362	-0.763	-1.450	0.008
173	A	173	ALA	0	0.045	0.013	5.875	-1.990	-1.990	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.034	-0.033	6.501	1.171	1.171	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.012	0.009	7.761	-0.437	-0.437	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.749	-0.849	10.183	0.768	0.768	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.010	12.628	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.786	-0.822	14.885	0.288	0.288	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.007	10.985	-0.128	-0.128	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.002	-0.008	10.835	-0.272	-0.272	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.025	0.002	4.277	0.032	0.146	-0.001	-0.011	-0.103	0.000
182	A	182	TYR	0	-0.059	-0.015	10.470	-0.139	-0.139	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.086	0.038	11.371	0.185	0.185	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.001	11.774	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.026	-0.015	6.983	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	0.014	6.010	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.687	-0.791	2.270	-2.371	-2.120	1.659	-0.511	-1.399	0.002
188	A	188	ARG	1	0.870	0.941	2.658	-0.356	-0.099	2.054	0.243	-2.555	-0.014
189	A	189	GLN	0	0.010	0.011	2.107	-4.830	-4.241	10.637	-3.020	-8.206	-0.009
190	A	190	THR	0	0.000	-0.004	4.046	-0.393	-0.033	0.003	-0.080	-0.284	0.000
191	A	191	ALA	0	-0.015	-0.010	6.187	-0.388	-0.388	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.042	0.032	4.686	0.583	0.689	-0.001	-0.001	-0.104	0.000
193	A	193	ALA	0	0.019	0.010	8.190	-0.230	-0.230	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.016	10.874	0.175	0.175	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	0.003	12.196	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.021	0.009	15.834	0.037	0.037	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.737	-0.833	16.573	0.543	0.543	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.052	-0.009	18.633	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.027	0.023	20.993	0.051	0.051	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.051	-0.016	19.320	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.032	-0.021	23.648	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.013	-0.001	26.377	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	-0.008	21.731	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.026	25.367	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	0.003	27.126	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.039	0.025	27.762	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.013	26.007	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.011	28.176	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.025	31.431	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.047	0.027	29.552	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	0.001	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.029	0.003	32.733	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.028	0.001	33.809	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.031	32.213	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.025	0.021	35.264	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.814	-0.897	33.165	0.191	0.191	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.986	0.971	36.209	-0.159	-0.159	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.020	33.041	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.010	34.141	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.033	37.440	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.084	-0.054	40.009	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.928	0.961	42.911	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.008	0.019	41.619	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.010	42.661	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.090	-0.060	40.125	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.061	0.031	41.946	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.091	0.044	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.027	-0.031	37.718	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.889	-0.934	39.654	0.049	0.049	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.044	0.007	31.897	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.004	-0.006	34.256	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.010	0.021	34.407	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.005	-0.002	34.073	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	0.000	30.780	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.008	-0.005	29.889	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.891	0.976	29.986	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.019	28.602	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.011	-0.010	21.775	0.027	0.027	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.051	0.023	24.990	0.036	0.036	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.741	-0.795	23.585	0.329	0.329	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.027	0.002	27.550	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.007	30.391	0.021	0.021	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.016	-0.013	31.699	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.027	34.147	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.783	-0.871	32.237	0.260	0.260	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.024	0.025	28.345	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.018	32.371	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.823	-0.913	35.601	0.183	0.183	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.016	29.811	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.074	-0.016	30.706	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.053	0.032	34.034	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.023	35.503	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.033	0.017	31.128	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.038	35.807	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.018	38.491	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.018	36.400	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.031	37.097	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.018	0.005	40.248	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.028	-0.004	39.109	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.066	0.067	39.843	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.028	35.544	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.016	37.403	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.827	-0.898	39.514	0.112	0.112	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	0.003	34.354	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.050	-0.029	35.039	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.022	36.096	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.024	-0.005	36.684	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.033	-0.006	30.014	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.928	0.965	33.506	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.879	-0.942	35.710	0.049	0.049	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.033	-0.010	32.073	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.021	28.899	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.114	-0.050	32.338	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.096	-0.063	35.388	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.023	32.162	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.013	0.001	28.913	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.098	-0.061	32.961	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.038	0.018	32.006	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.925	0.990	33.045	-0.087	-0.087	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.014	29.149	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.009	29.390	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.000	28.255	0.023	0.023	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.002	27.337	0.035	0.035	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.039	-0.039	23.698	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.024	0.004	25.493	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.018	21.420	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.013	25.204	0.031	0.031	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.755	-0.799	21.124	0.460	0.460	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.712	-0.794	20.208	0.495	0.495	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.730	-0.814	15.871	1.232	1.232	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.011	-0.001	20.024	0.105	0.105	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.003	0.004	22.092	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.002	24.629	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.031	0.004	25.426	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.808	22.432	0.763	0.763	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.011	25.661	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.010	0.011	28.584	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.851	0.918	22.630	-0.746	-0.746	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.027	-0.034	24.761	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.122	-0.059	29.510	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.918	-0.940	32.743	0.294	0.294	0.000	0.000	0.000	0.000
303	A	501	HOH	0	0.012	-0.008	6.841	-0.747	-0.747	0.000	0.000	0.000	0.000
304	A	502	HOH	0	-0.029	-0.021	12.859	0.056	0.056	0.000	0.000	0.000	0.000
305	A	504	HOH	0	-0.034	-0.033	20.404	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.010	-0.007	12.424	0.040	0.040	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.038	-0.043	2.591	-2.926	-1.369	1.101	-1.194	-1.465	-0.017
308	A	508	HOH	0	-0.007	-0.016	20.146	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	509	HOH	0	-0.002	-0.013	15.341	-0.077	-0.077	0.000	0.000	0.000	0.000
310	A	510	HOH	0	-0.021	-0.043	24.798	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	512	HOH	0	-0.006	-0.027	17.358	0.023	0.023	0.000	0.000	0.000	0.000
312	A	513	HOH	0	0.002	-0.012	3.341	0.428	0.938	0.023	-0.253	-0.279	-0.001
313	A	514	HOH	0	-0.006	-0.009	18.106	0.010	0.010	0.000	0.000	0.000	0.000
314	A	515	HOH	0	-0.029	-0.036	23.504	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	516	HOH	0	-0.032	-0.040	22.653	0.024	0.024	0.000	0.000	0.000	0.000
316	A	517	HOH	0	-0.031	-0.033	17.715	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	518	HOH	0	-0.011	-0.023	11.559	0.009	0.009	0.000	0.000	0.000	0.000
318	A	520	HOH	0	-0.020	-0.028	20.692	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	521	HOH	0	-0.022	-0.031	33.070	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	522	HOH	0	-0.051	-0.056	13.354	0.119	0.119	0.000	0.000	0.000	0.000
321	A	523	HOH	0	-0.008	-0.025	16.500	0.005	0.005	0.000	0.000	0.000	0.000
322	A	524	HOH	0	-0.001	-0.005	22.887	0.006	0.006	0.000	0.000	0.000	0.000
323	A	525	HOH	0	-0.034	-0.026	27.049	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	526	HOH	0	-0.058	-0.048	20.076	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	527	HOH	0	-0.018	-0.013	20.229	0.024	0.024	0.000	0.000	0.000	0.000
326	A	528	HOH	0	0.036	0.028	24.744	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	532	HOH	0	-0.021	-0.027	19.662	0.044	0.044	0.000	0.000	0.000	0.000
328	A	533	HOH	0	-0.022	-0.024	18.212	0.044	0.044	0.000	0.000	0.000	0.000
329	A	534	HOH	0	-0.047	-0.041	8.578	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	535	HOH	0	0.010	0.006	19.690	-0.039	-0.039	0.000	0.000	0.000	0.000
331	A	537	HOH	0	-0.048	-0.042	2.262	-1.934	-0.029	2.009	-1.949	-1.965	-0.018
332	A	538	HOH	0	0.005	0.005	7.998	0.006	0.006	0.000	0.000	0.000	0.000
333	A	539	HOH	0	-0.021	-0.026	14.417	-0.062	-0.062	0.000	0.000	0.000	0.000
334	A	540	HOH	0	-0.027	-0.020	5.196	-0.322	-0.322	0.000	0.000	0.000	0.000
335	A	543	HOH	0	-0.028	-0.015	31.651	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	544	HOH	0	-0.027	-0.028	19.373	0.007	0.007	0.000	0.000	0.000	0.000
337	A	545	HOH	0	-0.030	-0.036	10.468	0.256	0.256	0.000	0.000	0.000	0.000
338	A	546	HOH	0	0.005	0.005	31.713	0.000	0.000	0.000	0.000	0.000	0.000
339	A	547	HOH	0	0.007	-0.005	7.242	-0.075	-0.075	0.000	0.000	0.000	0.000
340	A	548	HOH	0	-0.016	-0.023	19.103	0.015	0.015	0.000	0.000	0.000	0.000
341	A	549	HOH	0	-0.028	-0.018	20.469	-0.017	-0.017	0.000	0.000	0.000	0.000
342	A	550	HOH	0	-0.040	-0.044	17.122	0.002	0.002	0.000	0.000	0.000	0.000
343	A	551	HOH	0	0.016	0.009	12.294	-0.052	-0.052	0.000	0.000	0.000	0.000
344	A	552	HOH	0	0.001	-0.006	24.553	0.012	0.012	0.000	0.000	0.000	0.000
345	A	553	HOH	0	-0.024	-0.025	20.059	0.022	0.022	0.000	0.000	0.000	0.000
346	A	554	HOH	0	0.006	-0.003	19.584	0.022	0.022	0.000	0.000	0.000	0.000
347	A	555	HOH	0	0.010	0.017	19.937	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	556	HOH	0	-0.004	-0.022	20.830	0.016	0.016	0.000	0.000	0.000	0.000
349	A	557	HOH	0	-0.024	-0.027	9.229	0.008	0.008	0.000	0.000	0.000	0.000
350	A	559	HOH	0	-0.016	-0.040	24.055	0.028	0.028	0.000	0.000	0.000	0.000
351	A	560	HOH	0	0.000	-0.014	23.174	0.006	0.006	0.000	0.000	0.000	0.000
352	A	561	HOH	0	-0.050	-0.041	20.835	-0.026	-0.026	0.000	0.000	0.000	0.000
353	A	562	HOH	0	-0.028	-0.015	18.442	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	563	HOH	0	-0.012	-0.013	13.380	-0.026	-0.026	0.000	0.000	0.000	0.000
355	A	564	HOH	0	0.029	0.015	11.936	0.006	0.006	0.000	0.000	0.000	0.000
356	A	565	HOH	0	-0.004	-0.001	21.397	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	569	HOH	0	0.018	0.011	21.853	0.007	0.007	0.000	0.000	0.000	0.000
358	A	570	HOH	0	0.024	0.012	40.130	0.002	0.002	0.000	0.000	0.000	0.000
359	A	571	HOH	0	-0.061	-0.052	18.049	0.005	0.005	0.000	0.000	0.000	0.000
360	A	572	HOH	0	-0.018	-0.011	13.061	0.002	0.002	0.000	0.000	0.000	0.000
361	A	574	HOH	0	-0.030	-0.020	11.431	-0.073	-0.073	0.000	0.000	0.000	0.000
362	A	575	HOH	0	0.002	-0.001	8.522	-0.159	-0.159	0.000	0.000	0.000	0.000
363	A	576	HOH	0	0.046	0.025	36.725	0.002	0.002	0.000	0.000	0.000	0.000
364	A	577	HOH	0	-0.021	-0.009	36.251	0.005	0.005	0.000	0.000	0.000	0.000
365	A	578	HOH	0	-0.030	-0.028	20.770	-0.025	-0.025	0.000	0.000	0.000	0.000
366	A	579	HOH	0	-0.009	-0.026	14.479	-0.041	-0.041	0.000	0.000	0.000	0.000
367	A	580	HOH	0	0.000	-0.011	6.070	0.053	0.053	0.000	0.000	0.000	0.000
368	A	581	HOH	0	-0.014	-0.021	8.256	-0.051	-0.051	0.000	0.000	0.000	0.000
369	A	583	HOH	0	-0.022	-0.031	4.687	-0.468	-0.424	-0.001	-0.005	-0.039	0.000
370	A	584	HOH	0	-0.011	-0.006	38.521	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	585	HOH	0	0.014	-0.002	19.832	0.030	0.030	0.000	0.000	0.000	0.000
372	A	586	HOH	0	-0.015	-0.020	22.917	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	587	HOH	0	-0.020	-0.010	22.990	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	589	HOH	0	-0.024	-0.024	13.488	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	591	HOH	0	0.041	0.020	10.526	0.015	0.015	0.000	0.000	0.000	0.000
376	A	592	HOH	0	-0.033	-0.031	32.536	0.005	0.005	0.000	0.000	0.000	0.000
377	A	593	HOH	0	-0.018	-0.007	23.065	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	594	HOH	0	-0.015	-0.010	17.877	0.046	0.046	0.000	0.000	0.000	0.000
379	A	595	HOH	0	0.004	-0.007	21.615	0.003	0.003	0.000	0.000	0.000	0.000
380	A	597	HOH	0	0.026	0.023	8.892	-0.091	-0.091	0.000	0.000	0.000	0.000
381	A	598	HOH	0	-0.013	-0.013	15.624	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	599	HOH	0	0.008	0.000	24.981	0.018	0.018	0.000	0.000	0.000	0.000
383	A	601	HOH	0	-0.020	-0.030	22.750	0.035	0.035	0.000	0.000	0.000	0.000
384	A	602	HOH	0	-0.005	-0.017	26.209	0.002	0.002	0.000	0.000	0.000	0.000
385	A	604	HOH	0	0.030	0.015	16.296	0.012	0.012	0.000	0.000	0.000	0.000
386	A	607	HOH	0	-0.005	-0.009	13.408	-0.021	-0.021	0.000	0.000	0.000	0.000
387	A	608	HOH	0	-0.004	0.000	18.977	-0.015	-0.015	0.000	0.000	0.000	0.000
388	A	609	HOH	0	0.003	-0.008	25.376	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	610	HOH	0	-0.003	-0.012	8.716	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	611	HOH	0	0.010	0.010	22.115	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	612	HOH	0	-0.026	-0.023	23.088	-0.016	-0.016	0.000	0.000	0.000	0.000
392	A	613	HOH	0	-0.007	-0.005	28.423	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	614	HOH	0	0.020	0.013	24.326	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	615	HOH	0	0.029	0.014	17.714	0.002	0.002	0.000	0.000	0.000	0.000
395	A	616	HOH	0	-0.040	-0.023	20.245	0.015	0.015	0.000	0.000	0.000	0.000
396	A	617	HOH	0	-0.004	-0.021	26.395	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	618	HOH	0	0.012	0.005	26.287	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	619	HOH	0	0.011	0.002	22.967	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	620	HOH	0	-0.062	-0.047	32.239	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	621	HOH	0	-0.013	-0.013	15.819	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	623	HOH	0	-0.034	-0.022	9.888	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	624	HOH	0	-0.016	-0.011	24.679	0.023	0.023	0.000	0.000	0.000	0.000
403	A	625	HOH	0	0.019	0.005	22.268	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	626	HOH	0	-0.013	-0.015	25.863	0.003	0.003	0.000	0.000	0.000	0.000
405	A	628	HOH	0	-0.027	-0.028	18.864	-0.015	-0.015	0.000	0.000	0.000	0.000
406	A	630	HOH	0	0.002	0.003	22.399	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	631	HOH	0	0.001	-0.011	10.703	0.044	0.044	0.000	0.000	0.000	0.000
408	A	633	HOH	0	-0.017	-0.019	39.508	0.000	0.000	0.000	0.000	0.000	0.000
409	A	635	HOH	0	-0.011	-0.009	12.731	-0.035	-0.035	0.000	0.000	0.000	0.000
410	A	636	HOH	0	-0.001	0.002	23.936	0.022	0.022	0.000	0.000	0.000	0.000
411	A	637	HOH	0	0.009	-0.003	24.746	0.017	0.017	0.000	0.000	0.000	0.000
412	A	641	HOH	0	-0.012	-0.015	24.563	0.006	0.006	0.000	0.000	0.000	0.000
413	A	642	HOH	0	-0.014	-0.011	11.935	-0.055	-0.055	0.000	0.000	0.000	0.000
414	A	644	HOH	0	-0.013	-0.013	25.316	0.003	0.003	0.000	0.000	0.000	0.000
415	A	646	HOH	0	-0.016	-0.016	16.757	-0.016	-0.016	0.000	0.000	0.000	0.000
416	A	648	HOH	0	0.056	0.036	17.000	0.006	0.006	0.000	0.000	0.000	0.000
417	A	649	HOH	0	-0.003	-0.002	13.733	0.053	0.053	0.000	0.000	0.000	0.000
418	A	650	HOH	0	0.000	-0.001	19.342	-0.021	-0.021	0.000	0.000	0.000	0.000
419	A	651	HOH	0	-0.041	-0.031	10.343	-0.016	-0.016	0.000	0.000	0.000	0.000
420	A	652	HOH	0	-0.029	-0.027	21.092	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	654	HOH	0	-0.023	-0.015	14.437	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	658	HOH	0	-0.023	-0.015	24.170	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(A:401:K36 )