FMO DATABASE

FMODB ID: LL3K9

Calculation Name: 5RFM-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[(3r)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]-n-(4-methylphenyl)acetamide

ligand 3-letter code: T7J

PDB ID: 5RFM

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	OptHLSideSolv
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	384
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4658580.845348
FMO2-HF: Nuclear repulsion	4530260.744315
FMO2-HF: Total energy	-128320.101033
FMO2-MP2: Total energy	-128679.701925

3D Structure

Snapshot

Ligand structure

T7J

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-54.2511	-47.9704	48.8811	-16.3300	-38.8318	0.0242

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7J )

Summations of interaction energy for fragment #305(A:404:T7J )

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.
-54.044	-47.763	48.881	-16.329	-38.832	-0.024

Interaction energy analysis for fragmet #305(A:404:T7J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.117 / q_NPA : -0.122

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	0.845	0.911	38.041	-0.086	-0.086	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.059	0.043	35.255	0.013	0.013	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.037	0.015	30.224	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.952	0.962	27.744	-0.161	-0.161	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.921	0.971	22.684	0.012	0.012	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.038	-0.005	24.451	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.024	20.266	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.011	21.889	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.005	21.913	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.026	18.393	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.036	19.682	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.865	0.922	21.274	-0.175	-0.175	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.031	15.813	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.777	-0.862	16.846	0.752	0.752	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.011	17.417	0.104	0.104	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.011	17.317	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.026	11.110	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.004	12.338	0.034	0.034	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	0.009	7.990	0.869	0.869	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.013	-0.005	8.099	-0.429	-0.429	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.014	6.528	0.350	0.350	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.012	6.660	-1.176	-1.176	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.000	7.043	0.243	0.243	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.017	6.239	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.005	2.184	1.300	2.725	5.561	-2.100	-4.886	0.013
26	A	26	THR	0	-0.019	-0.017	1.906	-9.546	-13.440	8.647	-1.563	-3.190	0.019
27	A	27	LEU	0	-0.035	-0.012	2.452	-6.960	-3.406	3.300	-2.269	-4.585	-0.027
28	A	28	ASN	0	-0.041	-0.028	4.454	-0.281	-0.002	0.000	-0.028	-0.251	0.000
29	A	29	GLY	0	0.021	0.007	7.822	-0.781	-0.781	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.011	10.909	0.229	0.229	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.010	14.143	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.006	17.292	0.041	0.041	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.841	20.271	0.054	0.054	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.844	-0.892	22.005	0.162	0.162	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.008	17.321	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.012	12.791	0.060	0.060	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.026	13.375	-0.154	-0.154	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.013	8.143	0.374	0.374	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.027	4.912	0.117	0.117	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.868	0.917	6.750	1.968	1.968	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.026	2.324	-5.703	-3.736	6.282	-2.774	-5.475	-0.013
42	A	42	VAL	0	0.018	0.000	2.664	-6.281	-3.966	0.657	-1.128	-1.845	-0.014
43	A	43	ILE	0	-0.041	-0.024	4.229	1.257	1.470	-0.001	-0.004	-0.206	0.000
44	A	44	CYS	0	-0.095	-0.030	2.272	1.049	1.296	1.429	-0.465	-1.211	0.000
45	A	45	THR	0	0.056	0.027	2.513	-4.324	-2.614	1.499	-1.276	-1.933	-0.019
46	A	46	SER	0	0.003	-0.036	2.205	-2.662	-1.280	1.749	-1.348	-1.783	-0.002
47	A	47	GLU	-1	-0.897	-0.949	3.048	-1.279	-2.160	0.034	1.087	-0.240	-0.001
48	A	48	ASP	-1	-0.811	-0.886	4.787	-2.501	-2.423	-0.001	-0.005	-0.072	0.000
49	A	49	MET	0	-0.015	-0.001	2.314	0.003	-1.864	6.050	-0.878	-3.305	-0.001
50	A	50	LEU	0	-0.018	0.013	4.967	0.264	0.299	-0.001	-0.009	-0.024	0.000
51	A	51	ASN	0	-0.042	-0.029	8.456	0.256	0.256	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.045	0.056	6.220	0.308	0.308	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.006	8.640	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.030	5.621	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.834	-0.906	10.336	-0.800	-0.800	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.804	-0.902	13.656	-0.733	-0.733	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.024	-0.019	7.080	0.154	0.154	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.001	11.089	0.136	0.136	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.021	0.034	12.571	0.185	0.185	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.770	0.884	13.036	0.755	0.755	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.965	8.167	1.090	1.090	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.027	0.015	14.094	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.016	0.020	15.326	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.065	0.043	16.224	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.010	12.635	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.020	0.015	9.484	0.169	0.169	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	0.005	11.027	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.009	11.184	0.283	0.283	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.008	12.988	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.039	13.515	0.154	0.154	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.010	15.407	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.018	15.713	0.161	0.161	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.044	0.000	18.086	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.023	-0.018	13.786	0.124	0.124	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	-0.012	17.103	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.889	0.945	17.928	-0.361	-0.361	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.008	0.005	15.565	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.038	18.953	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.004	19.477	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.019	0.003	14.582	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.004	0.020	15.863	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.018	12.352	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.028	14.760	0.149	0.149	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.058	-0.029	14.877	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	0.008	10.207	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.015	9.918	-0.392	-0.392	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.017	9.101	0.089	0.089	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.955	12.277	0.483	0.483	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.011	11.657	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.869	0.942	15.904	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.034	0.020	17.761	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.845	-0.911	20.454	0.354	0.354	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.010	22.888	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.005	22.647	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.009	0.001	20.120	0.064	0.064	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.020	22.861	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.866	0.933	20.750	-0.709	-0.709	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.029	22.877	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.009	22.221	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.928	25.016	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.056	21.394	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.844	0.912	23.036	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.009	0.005	18.466	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	0.004	20.255	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.841	0.902	16.832	0.735	0.735	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.018	18.153	0.043	0.043	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.011	21.198	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.007	21.547	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	0.005	22.511	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.016	-0.010	22.733	0.050	0.050	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.037	21.366	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.010	14.535	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.019	18.481	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.015	11.832	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.016	13.914	0.049	0.049	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.044	10.127	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.060	-0.008	8.964	-0.283	-0.283	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.041	0.015	6.136	0.666	0.666	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.038	-0.031	5.848	-0.166	-0.166	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.014	7.656	-0.499	-0.499	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.012	10.280	-0.525	-0.525	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.004	-0.034	11.479	0.243	0.243	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.024	11.603	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.003	13.757	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	14.558	0.056	0.056	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.003	11.187	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.032	-0.015	17.509	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.005	16.043	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.033	0.029	18.637	0.022	0.022	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.031	15.152	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.812	17.880	0.403	0.403	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.006	19.971	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.050	0.007	18.456	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.024	16.995	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	-0.002	14.070	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	0.001	11.856	0.128	0.128	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.934	13.569	0.238	0.238	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.011	12.258	0.107	0.107	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.022	11.949	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	0.010	6.608	0.123	0.123	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.045	0.041	6.931	-0.588	-0.588	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.025	0.002	2.658	-5.422	-2.705	1.063	-1.280	-2.501	-0.010
143	A	143	GLY	0	0.064	0.030	1.899	-5.929	-8.229	12.357	-5.044	-5.012	0.033
144	A	144	SER	0	-0.039	-0.022	2.878	-0.161	-2.816	0.216	3.754	-1.316	0.001
146	A	146	GLY	0	0.052	0.008	4.066	0.297	1.541	0.002	-0.673	-0.573	-0.001
147	A	147	SER	0	-0.042	-0.024	6.983	0.176	0.176	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.031	-0.017	9.000	-0.580	-0.580	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.030	12.443	0.148	0.148	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.037	15.192	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.008	18.788	0.030	0.030	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.024	-0.006	22.494	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.827	-0.905	25.076	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.067	0.027	28.740	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.879	-0.925	29.209	0.120	0.120	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.004	0.018	25.848	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.004	20.342	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.028	0.004	22.313	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.005	16.643	0.016	0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.011	17.360	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.010	9.350	-0.129	-0.129	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.043	8.306	0.130	0.130	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.005	5.540	-0.866	-0.866	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.028	-0.015	4.672	-1.215	-1.131	-0.001	-0.012	-0.071	0.000
165	A	165	MET	0	-0.004	-0.006	3.567	-3.942	-3.314	0.039	-0.314	-0.353	-0.002
166	A	166	GLU	-1	-0.825	-0.889	5.304	-0.202	-0.202	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.014	-0.007	7.150	-0.399	-0.399	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.023	-0.005	10.307	0.175	0.175	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.010	0.011	12.381	0.110	0.110	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.004	0.012	11.312	0.157	0.157	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.026	-0.002	12.117	0.233	0.233	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.041	-0.029	7.956	-0.227	-0.227	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.042	0.013	8.671	0.261	0.261	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	0.000	8.215	-0.601	-0.601	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.004	10.029	0.088	0.088	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.711	-0.831	12.263	-0.648	-0.648	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.028	13.531	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.907	-0.927	15.415	-0.413	-0.413	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.025	0.015	12.732	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.016	13.393	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.019	0.004	8.299	0.035	0.035	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.001	13.889	0.213	0.213	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.012	14.951	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.015	0.005	16.920	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.002	0.018	11.570	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.047	0.024	11.776	0.102	0.102	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.780	6.807	-2.904	-2.904	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.939	7.159	1.688	1.688	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.004	5.273	-0.598	-0.598	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.016	7.916	0.365	0.365	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.016	-0.002	11.740	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.016	-0.003	10.605	0.254	0.254	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.019	14.332	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.042	0.029	15.991	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.013	17.520	0.045	0.045	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.021	-0.004	20.853	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.880	20.750	-0.447	-0.447	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	-0.024	22.517	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.008	-0.001	24.717	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	0.009	23.117	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.043	27.617	0.027	0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	0.008	30.011	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	-0.022	25.878	0.026	0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.028	29.787	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	0.000	31.615	0.018	0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.027	31.853	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.006	0.003	30.974	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.002	33.085	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.034	36.472	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.016	34.079	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.001	36.051	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.015	37.517	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.001	0.004	38.264	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.057	36.628	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.035	-0.007	39.671	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.843	-0.915	37.866	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.863	0.905	40.827	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.009	-0.003	38.697	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.024	39.346	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.001	0.018	42.683	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.033	-0.014	44.594	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.950	47.256	0.040	0.040	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.033	-0.003	46.900	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.005	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.055	-0.049	42.781	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.043	0.029	45.314	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.042	39.499	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.014	0.021	41.054	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.746	-0.804	42.140	-0.132	-0.132	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.028	0.011	35.880	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.010	37.362	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	0.005	37.500	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	0.002	38.133	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.008	34.266	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.019	0.013	33.691	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.964	33.767	0.163	0.163	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.072	-0.046	33.228	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	0.000	28.519	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.006	0.010	28.901	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.849	-0.892	27.592	-0.350	-0.350	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.022	0.004	30.411	0.024	0.024	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	0.000	33.199	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.002	34.529	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.031	36.952	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.843	-0.916	35.116	-0.168	-0.168	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.003	31.058	0.019	0.019	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	-0.002	35.463	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.805	-0.886	38.762	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.051	-0.018	32.603	0.012	0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.016	34.743	0.012	0.012	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.023	37.639	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.037	-0.030	38.451	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.036	0.027	35.211	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.014	39.899	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.014	42.733	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.014	40.442	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.056	41.628	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.012	44.576	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.003	43.626	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.046	44.035	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.019	39.363	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.009	41.600	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.839	43.768	-0.069	-0.069	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.015	39.041	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.034	39.387	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.016	40.457	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.002	-0.006	41.187	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.003	34.509	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.874	0.927	38.302	0.107	0.107	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.881	-0.949	40.138	-0.101	-0.101	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.001	37.163	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.058	-0.010	33.895	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.023	-0.012	37.249	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.056	-0.025	40.473	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.023	37.265	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.011	34.161	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.036	-0.017	38.612	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.031	0.018	38.450	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.968	39.244	0.054	0.054	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.001	34.858	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.040	-0.011	35.005	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.014	32.984	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.041	-0.011	32.260	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.017	28.995	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.006	31.290	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.014	26.574	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.020	-0.026	30.833	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.775	-0.825	26.362	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.816	24.791	-0.229	-0.229	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.780	-0.868	20.590	-0.238	-0.238	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.046	-0.015	24.661	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.022	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.001	28.692	0.022	0.022	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.008	29.602	0.016	0.016	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.807	26.275	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.000	29.484	0.023	0.023	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.016	32.602	0.014	0.014	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.949	26.641	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.028	-0.031	28.626	0.017	0.017	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.084	-0.045	32.456	0.011	0.011	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.034	-0.017	35.728	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.040	-0.007	34.691	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.056	-0.022	32.599	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.917	-0.954	31.385	0.124	0.124	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.021	-0.028	48.369	0.000	0.000	0.000	0.000	0.000	0.000
307	A	510	HOH	0	-0.007	-0.023	24.426	0.005	0.005	0.000	0.000	0.000	0.000
308	A	512	HOH	0	-0.008	-0.028	11.905	-0.073	-0.073	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.034	-0.025	16.927	0.012	0.012	0.000	0.000	0.000	0.000
310	A	521	HOH	0	0.010	-0.005	15.919	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	524	HOH	0	-0.021	-0.019	31.635	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	526	HOH	0	-0.012	-0.010	16.681	0.008	0.008	0.000	0.000	0.000	0.000
313	A	527	HOH	0	-0.007	-0.009	30.615	0.010	0.010	0.000	0.000	0.000	0.000
314	A	529	HOH	0	0.002	-0.009	20.090	0.017	0.017	0.000	0.000	0.000	0.000
315	A	530	HOH	0	-0.063	-0.062	22.003	0.016	0.016	0.000	0.000	0.000	0.000
316	A	531	HOH	0	-0.022	-0.021	15.867	0.018	0.018	0.000	0.000	0.000	0.000
317	A	532	HOH	0	-0.068	-0.041	17.966	0.032	0.032	0.000	0.000	0.000	0.000
318	A	533	HOH	0	-0.058	-0.064	24.227	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	534	HOH	0	-0.028	-0.037	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	535	HOH	0	-0.022	-0.036	7.186	-0.235	-0.235	0.000	0.000	0.000	0.000
321	A	536	HOH	0	0.001	-0.009	31.151	0.004	0.004	0.000	0.000	0.000	0.000
322	A	537	HOH	0	-0.033	-0.025	19.489	0.023	0.023	0.000	0.000	0.000	0.000
323	A	538	HOH	0	-0.036	-0.028	38.811	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	540	HOH	0	-0.008	-0.009	10.388	0.199	0.199	0.000	0.000	0.000	0.000
325	A	543	HOH	0	-0.020	-0.014	27.942	0.008	0.008	0.000	0.000	0.000	0.000
326	A	544	HOH	0	-0.025	-0.038	24.853	0.016	0.016	0.000	0.000	0.000	0.000
327	A	545	HOH	0	-0.071	-0.051	21.740	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	553	HOH	0	0.018	0.009	46.006	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	556	HOH	0	-0.020	-0.017	23.922	0.016	0.016	0.000	0.000	0.000	0.000
330	A	558	HOH	0	-0.019	-0.020	20.730	0.030	0.030	0.000	0.000	0.000	0.000
331	A	560	HOH	0	-0.019	-0.022	26.222	0.016	0.016	0.000	0.000	0.000	0.000
332	A	561	HOH	0	-0.029	-0.052	28.783	0.002	0.002	0.000	0.000	0.000	0.000
333	A	567	HOH	0	-0.023	-0.026	26.193	0.001	0.001	0.000	0.000	0.000	0.000
334	A	568	HOH	0	-0.035	-0.034	15.596	0.032	0.032	0.000	0.000	0.000	0.000
335	A	570	HOH	0	-0.044	-0.053	17.981	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	573	HOH	0	-0.024	-0.025	18.469	0.004	0.004	0.000	0.000	0.000	0.000
337	A	574	HOH	0	-0.019	-0.012	27.157	0.008	0.008	0.000	0.000	0.000	0.000
338	A	575	HOH	0	-0.014	-0.014	40.724	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	578	HOH	0	-0.008	-0.021	18.176	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	585	HOH	0	-0.052	-0.045	15.606	0.031	0.031	0.000	0.000	0.000	0.000
341	A	587	HOH	0	0.004	-0.003	11.605	-0.108	-0.108	0.000	0.000	0.000	0.000
342	A	598	HOH	0	-0.007	-0.003	21.032	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	599	HOH	0	-0.012	-0.020	15.915	0.089	0.089	0.000	0.000	0.000	0.000
344	A	602	HOH	0	0.001	-0.002	38.733	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	603	HOH	0	-0.023	-0.032	46.133	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	605	HOH	0	-0.030	-0.023	15.405	0.036	0.036	0.000	0.000	0.000	0.000
347	A	606	HOH	0	0.028	0.011	44.593	0.003	0.003	0.000	0.000	0.000	0.000
348	A	622	HOH	0	-0.014	-0.019	28.346	0.001	0.001	0.000	0.000	0.000	0.000
349	A	626	HOH	0	-0.025	-0.024	20.021	0.023	0.023	0.000	0.000	0.000	0.000
350	A	630	HOH	0	-0.009	-0.004	34.883	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	633	HOH	0	-0.020	-0.028	12.984	-0.077	-0.077	0.000	0.000	0.000	0.000
352	A	635	HOH	0	-0.002	-0.014	45.167	0.000	0.000	0.000	0.000	0.000	0.000
353	A	639	HOH	0	0.000	0.001	22.402	0.005	0.005	0.000	0.000	0.000	0.000
354	A	651	HOH	0	0.023	0.006	19.621	0.023	0.023	0.000	0.000	0.000	0.000
355	A	653	HOH	0	-0.001	-0.003	16.321	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	655	HOH	0	-0.032	-0.031	40.604	0.000	0.000	0.000	0.000	0.000	0.000
357	A	658	HOH	0	0.020	0.012	19.781	-0.021	-0.021	0.000	0.000	0.000	0.000
358	A	659	HOH	0	-0.039	-0.033	42.154	0.000	0.000	0.000	0.000	0.000	0.000
359	A	664	HOH	0	0.049	0.040	22.709	0.009	0.009	0.000	0.000	0.000	0.000
360	A	668	HOH	0	-0.008	-0.020	14.923	0.013	0.013	0.000	0.000	0.000	0.000
361	A	669	HOH	0	0.026	0.028	38.412	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	672	HOH	0	-0.008	-0.006	13.520	0.072	0.072	0.000	0.000	0.000	0.000
363	A	679	HOH	0	-0.009	-0.013	15.411	-0.048	-0.048	0.000	0.000	0.000	0.000
364	A	680	HOH	0	-0.032	-0.033	45.566	0.000	0.000	0.000	0.000	0.000	0.000
365	A	685	HOH	0	0.004	-0.004	19.116	0.028	0.028	0.000	0.000	0.000	0.000
366	A	691	HOH	0	-0.012	-0.015	23.685	0.017	0.017	0.000	0.000	0.000	0.000
367	A	696	HOH	0	-0.011	-0.011	48.071	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	697	HOH	0	0.004	-0.015	30.819	0.009	0.009	0.000	0.000	0.000	0.000
369	A	698	HOH	0	-0.029	-0.026	17.260	0.044	0.044	0.000	0.000	0.000	0.000
370	A	699	HOH	0	-0.012	-0.053	10.928	0.064	0.064	0.000	0.000	0.000	0.000
371	A	705	HOH	0	-0.001	-0.006	9.358	-0.103	-0.103	0.000	0.000	0.000	0.000
372	A	706	HOH	0	-0.003	-0.008	24.982	0.002	0.002	0.000	0.000	0.000	0.000
373	A	713	HOH	0	-0.008	-0.020	10.940	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	715	HOH	0	-0.044	-0.039	42.857	0.001	0.001	0.000	0.000	0.000	0.000
375	A	717	HOH	0	0.030	0.015	44.474	0.000	0.000	0.000	0.000	0.000	0.000
376	A	743	HOH	0	-0.029	-0.021	20.592	0.007	0.007	0.000	0.000	0.000	0.000
377	A	745	HOH	0	-0.041	-0.032	24.737	0.003	0.003	0.000	0.000	0.000	0.000
378	A	758	HOH	0	-0.035	-0.028	37.934	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	768	HOH	0	-0.003	-0.009	20.084	0.008	0.008	0.000	0.000	0.000	0.000
380	A	769	HOH	0	0.009	0.001	24.637	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	785	HOH	0	-0.024	-0.022	7.042	0.075	0.075	0.000	0.000	0.000	0.000
382	A	797	HOH	0	-0.016	-0.019	20.982	0.029	0.029	0.000	0.000	0.000	0.000
383	A	812	HOH	0	-0.028	-0.025	27.923	0.011	0.011	0.000	0.000	0.000	0.000
384	A	822	HOH	0	-0.011	-0.014	31.978	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7J )