FMO DATABASE

FMODB ID: Z231N

Calculation Name: 7N89-AC-Xray89

Preferred Name:

Target Type:

Ligand Name: amino group

ligand 3-letter code: NH2

PDB ID: 7N89

Chain ID: AC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	441
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5034980.824062
FMO2-HF: Nuclear repulsion	4900891.252582
FMO2-HF: Total energy	-134089.57148
FMO2-MP2: Total energy	-134466.466574

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-18.041	-13.696	12.462	-9.098	-7.708	-0.031

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.003	-0.009	3.787	-0.781	1.115	-0.020	-1.083	-0.793	0.006
4	A	4	ARG	1	0.916	0.950	6.748	2.439	2.439	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.844	0.918	10.093	0.828	0.828	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.018	8.479	0.190	0.190	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.038	0.036	13.201	0.134	0.134	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.025	0.005	15.536	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.013	16.427	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.041	-0.013	18.831	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.032	22.241	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.932	23.250	0.345	0.345	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.025	25.356	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.820	-0.868	24.173	-0.404	-0.404	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.012	0.012	28.412	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.054	-0.030	30.513	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.026	30.485	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.018	33.383	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	0.005	36.956	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.009	39.223	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.001	-0.009	42.030	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.063	-0.013	45.039	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.021	0.028	48.144	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.011	-0.006	48.653	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.018	0.017	44.276	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.006	40.454	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.021	-0.003	38.559	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.011	34.736	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.003	36.775	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.004	31.658	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.015	35.308	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	0.001	32.489	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.774	-0.883	36.584	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.883	39.232	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.002	40.690	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.006	38.869	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.014	37.233	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.021	0.007	37.951	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.032	37.667	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.899	40.352	0.116	0.116	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.022	39.495	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.017	42.980	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.027	44.670	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.050	-0.008	47.250	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.018	48.402	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.037	-0.008	48.550	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.945	-0.962	49.566	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.840	-0.896	50.859	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.039	-0.012	45.069	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.023	47.852	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.037	-0.043	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.044	48.232	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.007	-0.018	51.373	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.017	-0.029	45.975	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.879	-0.948	51.372	-0.089	-0.089	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.849	-0.919	54.141	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.077	-0.041	50.980	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.027	49.969	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.023	0.039	53.850	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.907	0.960	56.648	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.866	0.953	50.769	0.102	0.102	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.020	0.005	54.561	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.010	-0.009	51.669	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.009	0.024	51.208	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.020	52.258	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.019	46.465	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.045	-0.020	46.957	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.011	0.002	41.606	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.012	41.501	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.035	0.018	38.013	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.018	37.751	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.024	-0.023	38.396	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	0.001	40.539	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.014	0.008	42.328	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.031	0.020	40.515	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.948	0.994	45.135	0.098	0.098	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.010	46.292	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.033	48.658	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.016	0.009	49.571	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.041	-0.012	48.095	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	-0.010	47.636	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.002	0.022	46.525	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.024	-0.016	41.164	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.041	-0.018	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	0.009	41.256	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.009	38.556	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.013	41.952	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.880	0.949	41.965	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.001	43.204	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.831	0.920	43.914	0.099	0.099	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.029	0.005	42.639	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.873	-0.938	45.952	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.029	-0.009	42.402	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.011	41.048	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	0.004	34.435	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.006	36.998	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.953	31.956	0.201	0.201	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.018	31.953	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.008	0.010	28.716	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.958	0.978	29.401	0.168	0.168	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.035	-0.046	29.068	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.861	0.923	26.732	0.213	0.213	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.032	-0.011	30.860	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.013	28.480	0.011	0.011	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.819	0.903	31.274	0.133	0.133	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.014	0.008	26.266	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.060	0.021	27.947	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	0.002	27.152	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.016	24.129	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.010	0.003	22.308	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.038	18.314	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.003	21.335	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.011	19.333	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.015	21.570	0.052	0.052	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.008	23.703	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.036	25.779	0.036	0.036	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	-0.013	28.110	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.003	-0.023	30.545	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.010	34.329	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.016	35.058	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.012	32.715	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.021	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.037	-0.006	28.035	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.005	23.876	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.009	19.257	0.030	0.030	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.004	19.427	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.016	0.006	16.657	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.066	-0.010	19.456	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.018	21.102	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.001	0.035	22.837	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.830	23.091	0.268	0.268	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.040	0.022	26.714	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	0.011	29.724	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.006	0.001	31.146	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.021	0.018	31.029	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.005	26.725	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.969	23.258	0.338	0.338	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.021	25.193	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.011	26.273	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	0.001	28.060	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.053	0.042	31.314	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.061	0.032	34.408	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.007	0.008	37.151	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.006	-0.001	32.277	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.002	0.006	33.652	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.028	-0.007	35.286	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.061	-0.023	29.749	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.006	28.442	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.040	-0.029	26.088	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.037	21.716	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.056	0.013	21.324	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.021	0.008	20.163	0.031	0.031	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.746	-0.850	20.397	-0.287	-0.287	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.024	-0.005	20.951	0.024	0.024	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.800	-0.892	22.086	-0.212	-0.212	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.086	-0.003	24.855	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.019	0.013	24.963	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.025	-0.029	25.510	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.011	26.654	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.009	26.951	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.016	28.690	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.030	30.601	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.011	-0.006	31.610	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	-0.005	33.488	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	-0.003	36.160	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.742	-0.823	34.225	-0.228	-0.228	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.005	0.001	35.513	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.040	0.014	36.525	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.021	34.738	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.045	0.037	33.169	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	0.004	30.211	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.035	30.425	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.016	32.012	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.001	33.904	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.001	34.716	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.828	33.454	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.005	-0.011	31.780	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.871	-0.891	35.529	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.013	38.048	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.002	38.781	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.002	37.294	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.014	31.333	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.024	35.082	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.046	0.002	36.797	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	-0.004	35.194	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.020	40.623	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.705	-0.779	41.920	-0.128	-0.128	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.870	0.934	43.258	0.103	0.103	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.043	0.050	44.052	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.022	-0.005	45.244	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.004	-0.004	44.289	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.013	41.533	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.015	40.575	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.025	35.568	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.000	36.515	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	0.000	33.515	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.798	-0.853	28.381	-0.213	-0.213	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.001	-0.018	29.255	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.009	-0.006	23.089	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.033	-0.016	22.367	0.027	0.027	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.031	-0.024	21.835	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.038	0.012	20.578	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.006	18.266	0.030	0.030	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.013	0.026	16.889	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.008	16.664	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.014	14.924	0.048	0.048	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.017	12.174	0.078	0.078	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.019	0.005	11.836	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.033	12.414	0.090	0.090	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.017	8.469	0.206	0.206	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.002	7.436	0.032	0.032	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.008	7.917	0.332	0.332	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.005	0.027	5.360	0.525	0.525	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.011	-0.003	2.627	-2.511	-0.619	0.928	-1.263	-1.557	-0.012
215	A	215	GLY	0	0.029	0.038	4.372	0.374	0.479	-0.001	-0.022	-0.081	0.000
216	A	216	ASP	-1	-0.757	-0.834	6.929	-0.203	-0.203	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.922	0.930	9.344	-1.191	-1.191	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.020	12.643	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.016	12.177	-0.032	-0.032	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.026	14.317	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.000	17.972	0.023	0.023	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.943	0.955	21.687	-0.249	-0.249	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.013	24.505	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.009	-0.021	24.724	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.035	-0.016	26.457	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.007	0.000	28.986	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.042	0.007	28.063	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.016	30.325	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.809	-0.879	32.034	0.044	0.044	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.027	-0.014	24.658	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	-0.003	29.465	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.006	31.043	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.008	29.086	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.006	28.036	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.056	0.017	29.414	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.824	0.922	32.512	0.033	0.033	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.001	0.006	28.089	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.009	0.017	28.877	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.025	0.002	22.671	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.799	-0.837	26.841	-0.092	-0.092	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	0.006	27.786	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.015	-0.010	23.804	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.008	-0.027	27.775	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.005	-0.024	27.612	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.808	-0.894	27.617	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.004	-0.002	24.099	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.010	23.043	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.913	23.038	0.071	0.071	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.029	-0.003	20.364	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.004	17.625	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.042	0.031	18.545	0.043	0.043	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.004	-0.012	16.845	0.054	0.054	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.045	0.028	12.114	0.079	0.079	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.011	0.001	14.705	0.098	0.098	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.035	-0.021	17.274	0.063	0.063	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.080	-0.039	10.222	0.175	0.175	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.028	-0.031	11.357	0.127	0.127	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.014	0.010	13.862	0.060	0.060	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	-0.001	14.806	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.055	18.301	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.017	20.184	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.006	-0.004	21.534	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.768	-0.870	21.521	0.225	0.225	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.034	0.003	14.932	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.050	-0.027	20.130	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.025	23.113	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.011	19.087	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	-0.003	20.147	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.894	0.951	21.524	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.800	-0.879	23.227	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	0.000	17.757	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.013	22.235	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.079	-0.032	25.076	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.051	24.935	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.029	23.466	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.020	15.982	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.024	-0.017	19.766	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.027	20.731	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.949	15.322	-0.252	-0.252	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.027	0.013	13.466	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	0.013	11.598	0.099	0.099	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.003	0.010	6.753	-0.141	-0.141	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.003	9.495	-0.191	-0.191	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	-0.011	11.750	0.049	0.049	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	0.003	14.796	0.073	0.073	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.019	-0.009	17.819	0.060	0.060	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.002	17.296	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.807	-0.857	14.756	-0.618	-0.618	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.820	17.352	-0.270	-0.270	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.708	-0.836	17.956	-0.378	-0.378	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	-0.006	12.185	-0.082	-0.082	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	0.005	15.834	0.081	0.081	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	-0.004	15.346	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.016	0.002	14.906	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.714	-0.788	14.040	-0.565	-0.565	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.018	0.016	9.715	-0.183	-0.183	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.039	0.024	9.890	-0.079	-0.079	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.863	0.946	11.021	0.702	0.702	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.006	-0.016	7.076	-0.694	-0.694	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.034	6.049	-0.599	-0.599	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.050	-0.042	7.054	0.634	0.634	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.005	0.013	8.765	0.086	0.086	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.033	-0.013	9.448	0.100	0.100	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.032	-0.011	12.951	-0.118	-0.118	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.055	-0.036	15.005	0.064	0.064	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.871	-0.915	18.585	-0.371	-0.371	0.000	0.000	0.000	0.000
307	C	1	ACE	0	0.013	-0.004	43.471	0.000	0.000	0.000	0.000	0.000	0.000
308	C	2	SER	0	-0.030	-0.023	43.994	0.004	0.004	0.000	0.000	0.000	0.000
309	C	3	ALA	0	0.008	0.008	40.391	-0.007	-0.007	0.000	0.000	0.000	0.000
310	C	4	VAL	0	-0.040	-0.014	39.076	0.008	0.008	0.000	0.000	0.000	0.000
311	C	5	LEU	0	0.052	0.005	39.435	-0.009	-0.009	0.000	0.000	0.000	0.000
312	C	6	GLN	0	0.018	0.017	34.671	-0.003	-0.003	0.000	0.000	0.000	0.000
313	C	7	SER	0	0.029	0.015	37.831	-0.009	-0.009	0.000	0.000	0.000	0.000
314	C	8	GLY	0	-0.013	-0.012	40.519	-0.004	-0.004	0.000	0.000	0.000	0.000
315	C	9	PHE	0	-0.034	-0.032	41.357	0.007	0.007	0.000	0.000	0.000	0.000
316	C	10	NHE	0	-0.013	0.014	44.620	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	401	HOH	0	-0.013	-0.024	28.960	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	402	HOH	0	-0.057	-0.049	31.002	0.000	0.000	0.000	0.000	0.000	0.000
319	A	403	HOH	0	-0.055	-0.056	20.156	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	404	HOH	0	0.004	-0.004	47.066	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	405	HOH	0	-0.033	-0.036	19.431	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	406	HOH	0	-0.001	-0.009	16.838	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	407	HOH	0	-0.058	-0.048	35.097	0.001	0.001	0.000	0.000	0.000	0.000
324	A	408	HOH	0	-0.035	-0.027	29.308	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	409	HOH	0	-0.003	-0.007	50.671	0.002	0.002	0.000	0.000	0.000	0.000
326	A	410	HOH	0	-0.013	-0.020	9.884	0.064	0.064	0.000	0.000	0.000	0.000
327	A	411	HOH	0	-0.030	-0.023	41.487	0.001	0.001	0.000	0.000	0.000	0.000
328	A	412	HOH	0	-0.065	-0.057	10.665	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	413	HOH	0	-0.030	-0.028	20.051	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	414	HOH	0	-0.007	-0.022	49.062	0.002	0.002	0.000	0.000	0.000	0.000
331	A	415	HOH	0	-0.037	-0.027	28.563	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	416	HOH	0	-0.054	-0.052	37.829	0.003	0.003	0.000	0.000	0.000	0.000
333	A	417	HOH	0	0.002	-0.020	32.731	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	418	HOH	0	-0.008	-0.009	28.926	0.002	0.002	0.000	0.000	0.000	0.000
335	A	419	HOH	0	-0.021	-0.018	9.171	-0.173	-0.173	0.000	0.000	0.000	0.000
336	A	420	HOH	0	0.006	-0.001	25.997	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	421	HOH	0	-0.018	-0.012	31.338	0.004	0.004	0.000	0.000	0.000	0.000
338	A	422	HOH	0	-0.006	-0.013	13.080	0.052	0.052	0.000	0.000	0.000	0.000
339	A	423	HOH	0	-0.042	-0.028	58.989	0.001	0.001	0.000	0.000	0.000	0.000
340	A	424	HOH	0	-0.037	-0.030	2.714	-2.216	-1.050	1.192	-1.245	-1.113	-0.015
341	A	425	HOH	0	0.000	-0.010	18.199	0.020	0.020	0.000	0.000	0.000	0.000
342	A	426	HOH	0	-0.021	-0.022	15.731	0.007	0.007	0.000	0.000	0.000	0.000
343	A	427	HOH	0	-0.015	-0.020	1.990	-5.324	-8.237	8.989	-3.733	-2.343	0.004
344	A	428	HOH	0	-0.039	-0.029	34.835	0.001	0.001	0.000	0.000	0.000	0.000
345	A	429	HOH	0	0.002	0.009	38.378	0.001	0.001	0.000	0.000	0.000	0.000
346	A	430	HOH	0	-0.021	-0.015	32.381	0.003	0.003	0.000	0.000	0.000	0.000
347	A	431	HOH	0	-0.007	-0.023	28.994	0.006	0.006	0.000	0.000	0.000	0.000
348	A	432	HOH	0	0.002	-0.002	35.200	0.003	0.003	0.000	0.000	0.000	0.000
349	A	433	HOH	0	-0.023	-0.046	16.335	-0.028	-0.028	0.000	0.000	0.000	0.000
350	A	434	HOH	0	-0.032	-0.043	23.932	0.005	0.005	0.000	0.000	0.000	0.000
351	A	435	HOH	0	-0.018	-0.021	39.016	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	436	HOH	0	-0.003	-0.008	37.414	0.000	0.000	0.000	0.000	0.000	0.000
353	A	437	HOH	0	-0.017	-0.031	35.584	0.002	0.002	0.000	0.000	0.000	0.000
354	A	438	HOH	0	-0.037	-0.028	53.353	0.001	0.001	0.000	0.000	0.000	0.000
355	A	439	HOH	0	-0.026	-0.034	33.344	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	440	HOH	0	-0.042	-0.044	46.777	0.002	0.002	0.000	0.000	0.000	0.000
357	A	441	HOH	0	-0.011	-0.027	48.515	0.003	0.003	0.000	0.000	0.000	0.000
358	A	442	HOH	0	-0.042	-0.033	29.553	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	443	HOH	0	-0.055	-0.051	26.928	0.011	0.011	0.000	0.000	0.000	0.000
360	A	444	HOH	0	0.035	0.022	34.887	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	445	HOH	0	-0.015	-0.018	34.545	0.005	0.005	0.000	0.000	0.000	0.000
362	A	446	HOH	0	0.001	-0.017	55.872	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	447	HOH	0	-0.047	-0.038	21.417	0.015	0.015	0.000	0.000	0.000	0.000
364	A	448	HOH	0	-0.042	-0.030	40.525	0.003	0.003	0.000	0.000	0.000	0.000
365	A	449	HOH	0	-0.010	-0.007	19.200	-0.032	-0.032	0.000	0.000	0.000	0.000
366	A	450	HOH	0	-0.026	-0.029	35.016	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	451	HOH	0	0.000	-0.010	41.855	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	452	HOH	0	-0.021	-0.022	43.520	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	453	HOH	0	-0.025	-0.033	41.298	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	454	HOH	0	-0.050	-0.036	9.155	0.031	0.031	0.000	0.000	0.000	0.000
371	A	455	HOH	0	-0.056	-0.043	37.638	0.003	0.003	0.000	0.000	0.000	0.000
372	A	456	HOH	0	-0.009	-0.013	42.274	0.001	0.001	0.000	0.000	0.000	0.000
373	A	457	HOH	0	0.032	0.020	51.226	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	458	HOH	0	-0.068	-0.059	25.787	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	459	HOH	0	-0.021	-0.054	43.734	0.001	0.001	0.000	0.000	0.000	0.000
376	A	460	HOH	0	-0.022	-0.025	21.939	0.016	0.016	0.000	0.000	0.000	0.000
377	A	461	HOH	0	-0.016	-0.022	30.810	0.008	0.008	0.000	0.000	0.000	0.000
378	A	462	HOH	0	0.036	0.021	54.465	0.000	0.000	0.000	0.000	0.000	0.000
379	A	463	HOH	0	-0.056	-0.037	9.661	-0.101	-0.101	0.000	0.000	0.000	0.000
380	A	464	HOH	0	-0.051	-0.041	28.163	0.005	0.005	0.000	0.000	0.000	0.000
381	A	465	HOH	0	-0.030	-0.024	32.191	0.000	0.000	0.000	0.000	0.000	0.000
382	A	466	HOH	0	-0.011	-0.002	14.177	-0.054	-0.054	0.000	0.000	0.000	0.000
383	A	467	HOH	0	0.005	0.000	29.074	0.000	0.000	0.000	0.000	0.000	0.000
384	A	468	HOH	0	-0.014	-0.022	16.928	0.022	0.022	0.000	0.000	0.000	0.000
385	A	469	HOH	0	-0.016	-0.023	16.304	-0.038	-0.038	0.000	0.000	0.000	0.000
386	A	470	HOH	0	-0.023	-0.025	32.268	0.002	0.002	0.000	0.000	0.000	0.000
387	A	471	HOH	0	-0.031	-0.022	33.778	0.002	0.002	0.000	0.000	0.000	0.000
388	A	472	HOH	0	-0.015	-0.021	37.432	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	473	HOH	0	-0.001	-0.004	21.616	0.014	0.014	0.000	0.000	0.000	0.000
390	A	474	HOH	0	0.031	0.020	48.922	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	475	HOH	0	-0.048	-0.041	43.053	0.002	0.002	0.000	0.000	0.000	0.000
392	A	476	HOH	0	-0.042	-0.034	42.791	0.001	0.001	0.000	0.000	0.000	0.000
393	A	477	HOH	0	0.028	0.015	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	478	HOH	0	-0.003	-0.001	45.306	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	479	HOH	0	0.003	-0.001	2.544	-4.214	-2.946	0.866	-1.101	-1.033	-0.010
396	A	480	HOH	0	-0.051	-0.037	19.162	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	481	HOH	0	-0.041	-0.025	26.009	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	482	HOH	0	-0.047	-0.033	19.651	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	483	HOH	0	-0.038	-0.023	30.678	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	484	HOH	0	0.042	0.030	16.037	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	485	HOH	0	0.012	-0.002	10.970	-0.059	-0.059	0.000	0.000	0.000	0.000
402	A	486	HOH	0	-0.026	-0.024	6.997	-0.274	-0.274	0.000	0.000	0.000	0.000
403	A	487	HOH	0	0.051	0.033	31.202	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	488	HOH	0	0.015	0.007	28.584	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	489	HOH	0	-0.009	-0.011	16.224	0.047	0.047	0.000	0.000	0.000	0.000
406	A	490	HOH	0	0.001	0.007	4.289	-0.272	-0.235	-0.001	-0.007	-0.030	0.000
407	A	491	HOH	0	0.027	0.017	33.534	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	492	HOH	0	-0.035	-0.024	46.608	0.002	0.002	0.000	0.000	0.000	0.000
409	A	493	HOH	0	-0.003	-0.004	11.249	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	494	HOH	0	-0.038	-0.040	28.849	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	495	HOH	0	-0.017	-0.013	11.854	-0.112	-0.112	0.000	0.000	0.000	0.000
412	A	496	HOH	0	-0.011	-0.013	17.483	0.020	0.020	0.000	0.000	0.000	0.000
413	A	497	HOH	0	0.021	0.001	38.916	0.003	0.003	0.000	0.000	0.000	0.000
414	A	498	HOH	0	-0.043	-0.037	35.205	0.005	0.005	0.000	0.000	0.000	0.000
415	A	499	HOH	0	0.029	0.019	21.809	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	500	HOH	0	-0.021	-0.019	27.621	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	501	HOH	0	-0.011	-0.006	33.796	0.002	0.002	0.000	0.000	0.000	0.000
418	A	502	HOH	0	0.019	0.009	24.057	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	503	HOH	0	0.000	-0.007	20.534	0.020	0.020	0.000	0.000	0.000	0.000
420	A	504	HOH	0	-0.003	-0.001	49.591	0.001	0.001	0.000	0.000	0.000	0.000
421	A	505	HOH	0	0.010	0.007	25.217	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	506	HOH	0	0.004	0.000	32.991	0.000	0.000	0.000	0.000	0.000	0.000
423	A	507	HOH	0	0.004	-0.001	52.905	0.002	0.002	0.000	0.000	0.000	0.000
424	A	508	HOH	0	-0.019	-0.013	20.520	0.015	0.015	0.000	0.000	0.000	0.000
425	A	509	HOH	0	-0.007	-0.008	32.374	0.000	0.000	0.000	0.000	0.000	0.000
426	A	510	HOH	0	-0.027	-0.021	53.469	0.000	0.000	0.000	0.000	0.000	0.000
427	A	511	HOH	0	0.052	0.025	13.428	-0.100	-0.100	0.000	0.000	0.000	0.000
428	A	512	HOH	0	-0.004	-0.008	43.086	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	513	HOH	0	-0.043	-0.036	31.854	0.003	0.003	0.000	0.000	0.000	0.000
430	A	514	HOH	0	-0.014	-0.016	34.426	0.004	0.004	0.000	0.000	0.000	0.000
431	A	515	HOH	0	-0.030	-0.030	2.419	-2.183	-1.600	0.489	-0.467	-0.605	-0.003
432	A	516	HOH	0	0.014	0.003	3.034	-1.325	-1.014	0.020	-0.177	-0.153	-0.001
433	A	517	HOH	0	-0.010	-0.003	15.051	0.010	0.010	0.000	0.000	0.000	0.000
434	A	518	HOH	0	-0.038	-0.038	35.506	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	519	HOH	0	-0.017	-0.014	54.656	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	520	HOH	0	-0.027	-0.024	23.542	0.010	0.010	0.000	0.000	0.000	0.000
437	A	521	HOH	0	0.008	0.003	56.244	0.000	0.000	0.000	0.000	0.000	0.000
438	A	522	HOH	0	0.041	0.024	45.638	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	523	HOH	0	0.007	0.003	53.831	0.001	0.001	0.000	0.000	0.000	0.000
440	A	524	HOH	0	0.002	-0.003	35.840	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	525	HOH	0	-0.029	-0.020	37.201	0.000	0.000	0.000	0.000	0.000	0.000

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