FMO DATABASE

FMODB ID: 728GK

Calculation Name: 4GPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GPG

Chain ID: A

ChEMBL ID:

UniProt ID: P15636

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3912535.421021
FMO2-HF: Nuclear repulsion	3804527.635545
FMO2-HF: Total energy	-108007.785476
FMO2-MP2: Total energy	-108317.064174

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:GLY)

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

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.
-7.132	-1.434	11.959	-8.407	-9.25	-0.049

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.031

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	SER	0	-0.013	-0.006	3.822	0.208	2.187	-0.014	-1.127	-0.839	0.005
4	A	4	GLY	0	0.042	0.022	6.812	-0.137	-0.137	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.026	-0.019	10.509	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.028	0.013	12.141	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.045	-0.022	10.186	0.295	0.295	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.022	-0.010	12.241	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.715	-0.810	8.384	-1.839	-1.839	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.025	0.008	10.762	0.153	0.153	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.017	0.011	11.894	0.113	0.113	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.009	0.037	10.950	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.075	0.035	15.908	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.760	-0.839	17.276	-0.420	-0.420	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.007	0.008	17.410	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.800	-0.870	18.271	-0.209	-0.209	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.036	-0.017	21.614	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.818	0.906	19.800	0.239	0.239	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.806	0.864	16.280	0.285	0.285	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.741	-0.816	19.633	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.031	0.003	19.800	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.013	0.001	14.248	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.743	0.865	15.418	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.007	0.015	17.366	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.050	-0.020	12.987	0.039	0.039	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.015	0.004	12.740	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.032	0.028	8.742	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.006	-0.041	10.671	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.016	0.003	11.501	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.882	0.930	12.932	-0.457	-0.457	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.012	-0.023	16.012	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.021	0.016	15.420	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.013	0.004	11.978	0.173	0.173	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.023	5.923	-0.212	-0.212	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.018	-0.009	9.900	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.034	-0.003	11.835	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.015	0.015	11.267	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.017	0.013	12.939	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.023	-0.033	15.589	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.002	0.018	18.282	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.028	0.006	21.397	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.047	0.031	24.705	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.042	-0.034	27.991	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.008	-0.034	31.289	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.004	0.014	34.535	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.083	-0.026	32.122	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.726	-0.843	31.658	0.082	0.082	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.867	0.934	27.689	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.887	0.955	27.668	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.055	-0.006	21.678	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.073	-0.050	24.098	0.024	0.024	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.015	0.003	15.396	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.007	0.012	21.328	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.036	0.003	16.821	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.028	0.026	18.637	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.015	0.032	20.207	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.045	-0.023	18.111	0.030	0.030	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.020	0.002	18.491	0.044	0.044	0.000	0.000	0.000	0.000
59	A	60	MET	0	0.022	0.017	17.929	0.019	0.019	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.041	0.019	21.513	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.065	-0.042	24.868	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.062	0.029	25.637	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.031	0.013	26.351	0.023	0.023	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.029	0.009	21.403	0.015	0.015	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.037	0.042	21.150	0.042	0.042	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.022	-0.003	22.078	0.020	0.020	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.046	-0.030	19.816	0.030	0.030	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.041	0.016	16.679	0.062	0.062	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.032	0.021	14.474	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.015	-0.010	13.964	0.087	0.087	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.005	0.003	10.141	0.057	0.057	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.004	-0.012	11.678	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.021	-0.007	11.875	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.005	0.019	2.922	-0.814	0.213	0.618	-0.533	-1.112	-0.003
75	A	76	GLN	0	-0.003	-0.020	6.979	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.022	0.002	6.464	-0.417	-0.417	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.058	-0.054	7.369	0.308	0.308	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.016	0.020	10.388	0.167	0.167	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.800	0.893	5.133	3.776	3.776	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.051	0.029	12.247	0.030	0.030	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.009	0.010	14.112	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.046	-0.029	14.743	0.072	0.072	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.014	-0.010	14.851	0.059	0.059	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.031	-0.010	13.414	-0.129	-0.129	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.032	0.019	11.247	-0.184	-0.184	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.034	0.035	9.400	-0.485	-0.485	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.016	0.010	8.480	-0.415	-0.415	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.007	0.013	7.581	0.013	0.013	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.026	-0.022	2.601	-3.836	-2.600	0.943	-0.940	-1.239	-0.011
90	A	92	GLY	0	0.040	0.029	2.563	1.712	2.675	0.185	-0.482	-0.666	0.002
91	A	93	ASP	-1	-0.794	-0.846	3.564	-0.946	-0.492	0.009	-0.183	-0.280	-0.001
92	A	94	GLY	0	0.011	0.021	4.140	0.643	0.705	-0.001	-0.012	-0.049	0.000
93	A	95	SER	0	0.009	0.016	5.635	1.135	1.135	0.000	0.000	0.000	0.000
94	A	96	MET	0	0.006	0.011	6.418	0.367	0.428	-0.001	-0.004	-0.055	0.000
95	A	97	SER	0	0.013	0.001	9.243	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.007	0.016	12.588	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.010	0.002	13.391	0.017	0.017	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.003	0.012	15.662	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.052	0.020	17.759	0.064	0.064	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.000	0.030	19.885	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.021	-0.012	21.804	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.011	-0.001	23.691	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.017	0.010	25.261	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.770	0.929	27.141	-0.157	-0.157	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.020	0.016	27.968	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.015	-0.002	25.983	0.018	0.018	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.009	0.020	27.263	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.041	0.039	27.294	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.034	0.016	27.692	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.035	0.010	28.089	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.724	-0.814	22.128	0.093	0.093	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.019	0.037	23.194	0.008	0.008	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.023	-0.008	22.193	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.025	0.000	22.954	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.009	-0.001	20.066	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.712	-0.811	24.055	0.120	0.120	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.011	-0.004	19.444	0.013	0.013	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.001	0.004	23.441	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.028	0.005	23.170	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.083	0.039	24.445	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.039	0.008	23.115	0.022	0.022	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.031	0.034	21.097	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.025	0.011	22.213	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.000	0.007	20.817	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.018	-0.014	17.889	0.010	0.010	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.015	-0.002	18.243	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.015	0.013	18.205	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.007	0.004	20.509	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.021	-0.022	21.601	0.014	0.014	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.029	0.019	22.509	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.024	0.020	24.540	0.013	0.013	0.000	0.000	0.000	0.000
132	A	134	TRP	0	-0.043	-0.030	26.272	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.717	-0.820	28.451	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.886	0.954	30.358	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.839	0.900	32.667	0.028	0.028	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.744	-0.802	33.798	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.028	-0.002	33.674	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.049	0.036	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.006	-0.024	29.146	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.015	0.004	30.699	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.051	0.034	27.221	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.046	-0.021	23.751	0.017	0.017	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.012	-0.002	19.291	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.030	0.031	16.482	0.033	0.033	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.010	-0.006	14.105	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.010	-0.001	11.767	0.135	0.135	0.000	0.000	0.000	0.000
147	A	149	HIS	0	0.035	0.020	7.084	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.014	0.025	7.605	0.265	0.265	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.013	-0.027	5.865	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.024	0.004	5.109	0.619	0.719	-0.001	-0.005	-0.094	0.000
151	A	153	ALA	0	-0.006	0.041	2.394	1.718	1.275	1.936	-0.636	-0.857	0.001
152	A	154	GLU	-1	-0.787	-0.854	2.019	-12.189	-14.352	7.773	-2.816	-2.793	-0.032
153	A	155	LYS	1	0.808	0.905	4.876	-0.034	-0.028	-0.001	-0.004	-0.001	0.000
154	A	156	ARG	1	0.802	0.889	7.480	1.748	1.748	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.001	-0.009	10.858	0.187	0.187	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.027	0.006	14.640	-0.108	-0.108	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.012	0.010	16.891	0.081	0.081	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.017	-0.004	20.688	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.011	-0.024	23.555	0.015	0.015	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.033	-0.002	26.898	0.009	0.009	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.025	0.002	28.195	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.022	0.008	26.793	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.001	-0.002	29.213	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.022	-0.002	29.774	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.022	0.016	28.175	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.001	0.011	30.622	0.007	0.007	0.000	0.000	0.000	0.000
167	A	169	TRP	0	-0.005	0.006	21.644	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.004	0.010	27.015	0.005	0.005	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.023	-0.013	28.293	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.008	0.015	29.858	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.006	-0.011	33.114	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.013	-0.005	34.106	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.029	0.007	33.401	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.005	0.022	30.411	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.017	0.000	24.766	0.013	0.013	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.006	0.016	26.124	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.024	0.013	25.375	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.006	0.000	22.216	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.019	-0.013	23.320	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	TRP	0	-0.026	-0.011	18.601	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.008	0.019	21.552	0.036	0.036	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.002	0.001	21.742	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.018	-0.002	20.890	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.042	0.028	18.953	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.024	0.024	15.223	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.006	0.001	14.130	0.079	0.079	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.044	-0.018	13.056	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.690	-0.824	9.124	-0.967	-0.967	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.071	0.032	11.307	0.068	0.068	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.048	0.034	9.610	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.002	-0.016	10.665	0.044	0.044	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.015	0.007	11.992	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.010	-0.014	14.688	0.053	0.053	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.031	-0.017	13.941	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.026	0.034	16.016	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.027	-0.005	18.416	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.022	-0.003	18.679	0.032	0.032	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.057	0.010	23.405	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.005	-0.006	25.884	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.813	-0.868	27.410	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.808	0.892	23.591	0.094	0.094	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.794	0.901	25.455	0.040	0.040	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.007	-0.004	22.426	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.004	0.000	24.551	0.005	0.005	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.056	0.020	24.101	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.025	0.016	19.749	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.016	-0.004	15.244	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	HIS	1	0.803	0.891	18.782	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.039	0.010	18.349	0.023	0.023	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.019	0.006	19.372	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.038	-0.014	19.651	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.028	-0.014	17.415	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.081	0.045	15.625	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.025	0.000	16.393	0.012	0.012	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.015	0.021	19.379	0.036	0.036	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.005	-0.008	21.443	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.040	0.016	24.873	0.015	0.015	0.000	0.000	0.000	0.000
218	A	221	THR	0	0.076	0.021	25.761	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.026	0.000	23.776	0.020	0.020	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.760	0.882	18.513	0.361	0.361	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.008	-0.012	21.849	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.753	-0.815	18.075	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.012	-0.005	21.282	0.018	0.018	0.000	0.000	0.000	0.000
224	A	227	TYR	0	0.000	-0.014	17.649	0.007	0.007	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.046	0.036	23.174	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.757	0.862	25.299	0.017	0.017	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.037	0.007	26.318	0.010	0.010	0.000	0.000	0.000	0.000
228	A	231	PHE	0	-0.021	-0.013	28.762	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.022	0.008	30.587	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.003	-0.015	27.473	0.006	0.006	0.000	0.000	0.000	0.000
231	A	234	TRP	0	-0.061	-0.003	30.550	0.009	0.009	0.000	0.000	0.000	0.000
232	A	235	THR	0	0.023	0.009	33.055	0.003	0.003	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.020	0.007	32.778	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.017	-0.021	33.507	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.026	0.034	35.354	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.017	0.011	36.639	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.061	0.038	35.535	0.002	0.002	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.000	-0.003	32.842	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.045	-0.032	31.337	0.007	0.007	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.730	0.828	31.797	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.052	0.011	27.045	0.007	0.007	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.043	0.041	31.179	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.769	-0.844	34.522	0.058	0.058	0.000	0.000	0.000	0.000
244	A	247	TRP	0	0.007	0.007	30.699	0.004	0.004	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.018	0.011	27.902	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.732	-0.810	31.916	0.026	0.026	0.000	0.000	0.000	0.000
247	A	250	PRO	0	-0.003	0.023	34.270	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.015	-0.015	37.188	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.048	-0.016	39.385	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.018	-0.023	38.588	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.000	0.003	40.066	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.048	-0.010	36.563	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.067	0.030	36.630	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.024	-0.018	32.765	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.025	0.010	30.667	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.797	-0.869	29.952	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.031	0.001	26.916	0.009	0.009	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.064	-0.013	26.900	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.745	-0.848	24.457	0.019	0.019	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.004	0.025	23.621	0.004	0.004	0.000	0.000	0.000	0.000
261	A	1001	HOH	0	0.015	0.005	19.016	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1002	HOH	0	0.004	0.005	4.993	0.346	0.346	0.000	0.000	0.000	0.000
263	A	1003	HOH	0	-0.004	-0.014	16.169	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	1004	HOH	0	-0.015	-0.007	26.581	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	1005	HOH	0	-0.007	-0.029	7.986	0.043	0.043	0.000	0.000	0.000	0.000
266	A	1006	HOH	0	-0.024	-0.027	10.787	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	1007	HOH	0	-0.015	-0.021	27.310	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	1008	HOH	0	-0.017	-0.015	18.935	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	1009	HOH	0	0.000	-0.029	13.351	-0.061	-0.061	0.000	0.000	0.000	0.000
270	A	1010	HOH	0	0.001	-0.007	31.122	0.002	0.002	0.000	0.000	0.000	0.000
271	A	1011	HOH	0	0.005	0.001	20.986	0.003	0.003	0.000	0.000	0.000	0.000
272	A	1012	HOH	0	-0.022	-0.036	28.225	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	1013	HOH	0	-0.023	-0.023	15.506	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	1014	HOH	0	-0.036	-0.033	28.668	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1015	HOH	0	-0.024	-0.037	30.872	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1016	HOH	0	0.010	-0.003	34.201	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1017	HOH	0	-0.024	-0.040	20.718	0.011	0.011	0.000	0.000	0.000	0.000
278	A	1018	HOH	0	-0.015	-0.022	24.959	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1019	HOH	0	-0.004	-0.021	3.126	1.465	2.007	0.006	-0.315	-0.234	0.001
280	A	1020	HOH	0	0.003	-0.013	11.671	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	1021	HOH	0	-0.015	-0.032	9.364	0.087	0.087	0.000	0.000	0.000	0.000
282	A	1022	HOH	0	0.001	0.003	30.795	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1023	HOH	0	-0.005	-0.012	27.969	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	1024	HOH	0	-0.029	-0.029	29.009	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1025	HOH	0	-0.027	-0.036	37.741	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1026	HOH	0	-0.018	-0.017	18.864	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	1027	HOH	0	0.016	0.006	22.065	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	1028	HOH	0	-0.024	-0.030	12.488	0.016	0.016	0.000	0.000	0.000	0.000
289	A	1029	HOH	0	-0.060	-0.051	24.718	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1030	HOH	0	-0.030	-0.046	33.258	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1031	HOH	0	-0.021	-0.034	5.927	-0.271	-0.271	0.000	0.000	0.000	0.000
292	A	1032	HOH	0	-0.013	-0.013	16.466	0.013	0.013	0.000	0.000	0.000	0.000
293	A	1033	HOH	0	-0.032	-0.021	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1034	HOH	0	-0.004	-0.008	22.428	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1035	HOH	0	0.033	0.015	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1036	HOH	0	-0.020	-0.029	3.036	1.155	1.974	0.233	-0.567	-0.485	-0.005
297	A	1037	HOH	0	-0.003	-0.015	28.507	0.002	0.002	0.000	0.000	0.000	0.000
298	A	1038	HOH	0	0.021	0.006	18.920	0.019	0.019	0.000	0.000	0.000	0.000
299	A	1039	HOH	0	-0.010	-0.015	26.698	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	1040	HOH	0	-0.054	-0.047	30.722	0.004	0.004	0.000	0.000	0.000	0.000
301	A	1041	HOH	0	-0.005	-0.022	27.371	0.005	0.005	0.000	0.000	0.000	0.000
302	A	1042	HOH	0	-0.005	0.010	12.718	-0.075	-0.075	0.000	0.000	0.000	0.000
303	A	1043	HOH	0	0.008	-0.012	22.906	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	1044	HOH	0	-0.042	-0.036	38.187	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1045	HOH	0	-0.001	-0.009	27.124	0.006	0.006	0.000	0.000	0.000	0.000
306	A	1046	HOH	0	-0.026	-0.011	36.146	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1047	HOH	0	-0.011	-0.001	35.536	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	1048	HOH	0	0.011	0.007	35.491	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1049	HOH	0	-0.036	-0.031	28.581	0.002	0.002	0.000	0.000	0.000	0.000
310	A	1050	HOH	0	-0.019	-0.016	40.847	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1051	HOH	0	-0.029	-0.024	11.732	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	1052	HOH	0	-0.014	-0.022	31.054	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	1053	HOH	0	-0.012	-0.012	37.387	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1054	HOH	0	-0.034	-0.029	23.326	0.007	0.007	0.000	0.000	0.000	0.000
315	A	1055	HOH	0	0.002	-0.001	29.519	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	1056	HOH	0	-0.004	0.002	23.087	0.014	0.014	0.000	0.000	0.000	0.000
317	A	1057	HOH	0	-0.003	-0.003	3.258	-1.183	-0.231	0.274	-0.755	-0.472	-0.006
318	A	1058	HOH	0	-0.024	-0.018	24.624	0.006	0.006	0.000	0.000	0.000	0.000
319	A	1059	HOH	0	-0.031	-0.030	10.098	0.013	0.013	0.000	0.000	0.000	0.000
320	A	1060	HOH	0	-0.028	-0.034	20.726	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	1061	HOH	0	0.018	0.003	25.088	0.007	0.007	0.000	0.000	0.000	0.000
322	A	1062	HOH	0	-0.004	-0.010	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	1063	HOH	0	-0.009	-0.014	23.745	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	1064	HOH	0	0.002	-0.004	34.386	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1065	HOH	0	-0.006	-0.003	17.861	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	1066	HOH	0	0.027	0.021	28.105	0.002	0.002	0.000	0.000	0.000	0.000
327	A	1067	HOH	0	-0.003	-0.009	31.227	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	1068	HOH	0	-0.007	-0.004	17.120	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	1069	HOH	0	-0.002	-0.005	25.687	0.007	0.007	0.000	0.000	0.000	0.000
330	A	1070	HOH	0	-0.013	-0.022	13.164	0.007	0.007	0.000	0.000	0.000	0.000
331	A	1071	HOH	0	-0.034	-0.027	10.582	0.005	0.005	0.000	0.000	0.000	0.000
332	A	1072	HOH	0	-0.028	-0.029	17.243	0.014	0.014	0.000	0.000	0.000	0.000
333	A	1073	HOH	0	-0.025	-0.019	32.247	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1074	HOH	0	0.035	0.016	25.144	0.001	0.001	0.000	0.000	0.000	0.000
335	A	1075	HOH	0	-0.007	-0.009	26.308	0.001	0.001	0.000	0.000	0.000	0.000
336	A	1076	HOH	0	-0.021	-0.021	13.792	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	1077	HOH	0	-0.030	-0.020	37.533	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1078	HOH	0	-0.027	-0.012	8.847	0.215	0.215	0.000	0.000	0.000	0.000
339	A	1079	HOH	0	0.001	0.002	33.973	0.002	0.002	0.000	0.000	0.000	0.000
340	A	1080	HOH	0	-0.045	-0.043	36.127	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1081	HOH	0	-0.005	-0.008	24.480	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	1082	HOH	0	-0.006	-0.019	19.527	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1083	HOH	0	-0.011	-0.037	14.275	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	1084	HOH	0	0.012	0.003	37.475	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1085	HOH	0	-0.024	-0.011	25.126	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	1086	HOH	0	0.004	0.002	39.838	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1087	HOH	0	0.001	0.001	4.112	0.928	1.018	0.001	-0.028	-0.062	0.000
348	A	1088	HOH	0	0.040	0.026	25.641	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	1089	HOH	0	-0.002	0.006	16.634	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1090	HOH	0	-0.004	-0.003	33.866	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	1091	HOH	0	0.010	-0.003	14.297	0.007	0.007	0.000	0.000	0.000	0.000
352	A	1092	HOH	0	-0.013	-0.005	33.040	0.003	0.003	0.000	0.000	0.000	0.000
353	A	1093	HOH	0	-0.014	-0.015	33.200	0.003	0.003	0.000	0.000	0.000	0.000
354	A	1094	HOH	0	-0.005	-0.013	26.149	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	1095	HOH	0	-0.037	-0.039	37.226	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1096	HOH	0	-0.018	-0.015	28.161	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1097	HOH	0	-0.032	-0.025	25.279	0.001	0.001	0.000	0.000	0.000	0.000
358	A	1098	HOH	0	0.012	0.003	8.600	0.095	0.095	0.000	0.000	0.000	0.000
359	A	1099	HOH	0	-0.010	-0.026	25.498	0.006	0.006	0.000	0.000	0.000	0.000
360	A	1100	HOH	0	-0.002	-0.008	31.332	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1101	HOH	0	0.018	0.007	22.896	0.003	0.003	0.000	0.000	0.000	0.000
362	A	1102	HOH	0	-0.024	-0.026	33.176	0.003	0.003	0.000	0.000	0.000	0.000
363	A	1103	HOH	0	-0.025	-0.032	6.249	-0.408	-0.408	0.000	0.000	0.000	0.000
364	A	1104	HOH	0	-0.001	-0.007	15.901	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	1105	HOH	0	0.002	-0.006	23.362	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	1106	HOH	0	0.026	0.015	20.910	0.013	0.013	0.000	0.000	0.000	0.000
367	A	1107	HOH	0	-0.004	-0.009	21.774	0.018	0.018	0.000	0.000	0.000	0.000
368	A	1108	HOH	0	0.000	-0.005	17.777	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	1109	HOH	0	-0.012	-0.012	38.028	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	1110	HOH	0	0.035	0.014	37.127	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1111	HOH	0	0.024	0.013	37.187	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1112	HOH	0	-0.029	-0.018	30.768	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	1113	HOH	0	-0.024	-0.028	21.109	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	1114	HOH	0	0.032	0.018	28.501	0.003	0.003	0.000	0.000	0.000	0.000
375	A	1115	HOH	0	-0.045	-0.036	27.415	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	1116	HOH	0	-0.027	-0.030	30.892	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	1117	HOH	0	-0.053	-0.037	17.523	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	1118	HOH	0	-0.015	-0.018	17.581	-0.026	-0.026	0.000	0.000	0.000	0.000
379	A	1119	HOH	0	-0.015	-0.010	18.664	0.022	0.022	0.000	0.000	0.000	0.000
380	A	1120	HOH	0	-0.009	-0.015	18.227	0.011	0.011	0.000	0.000	0.000	0.000
381	A	1121	HOH	0	-0.047	-0.030	4.621	0.311	0.324	-0.001	0.000	-0.012	0.000
382	A	1122	HOH	0	-0.029	-0.017	26.984	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	1123	HOH	0	-0.001	-0.002	33.738	0.003	0.003	0.000	0.000	0.000	0.000
384	A	1124	HOH	0	-0.027	-0.034	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	1125	HOH	0	-0.038	-0.036	39.135	0.001	0.001	0.000	0.000	0.000	0.000
386	A	1126	HOH	0	-0.014	-0.019	30.927	0.001	0.001	0.000	0.000	0.000	0.000
387	A	1127	HOH	0	-0.019	-0.017	23.245	0.010	0.010	0.000	0.000	0.000	0.000
388	A	1128	HOH	0	-0.002	-0.002	11.118	0.037	0.037	0.000	0.000	0.000	0.000
389	A	1129	HOH	0	-0.019	-0.015	13.424	0.014	0.014	0.000	0.000	0.000	0.000
390	A	1130	HOH	0	-0.003	-0.004	11.378	0.041	0.041	0.000	0.000	0.000	0.000
391	A	1131	HOH	0	-0.033	-0.029	24.664	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	1132	HOH	0	-0.034	-0.029	16.493	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	1133	HOH	0	0.012	0.012	26.401	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	1134	HOH	0	-0.034	-0.027	23.981	0.012	0.012	0.000	0.000	0.000	0.000
395	A	1135	HOH	0	-0.015	-0.029	24.979	0.007	0.007	0.000	0.000	0.000	0.000
396	A	1136	HOH	0	-0.015	-0.022	21.750	0.009	0.009	0.000	0.000	0.000	0.000
397	A	1137	HOH	0	-0.013	-0.016	36.282	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	1138	HOH	0	0.012	0.006	35.159	0.002	0.002	0.000	0.000	0.000	0.000
399	A	1139	HOH	0	-0.023	-0.023	14.712	-0.024	-0.024	0.000	0.000	0.000	0.000
400	A	1140	HOH	0	-0.042	-0.034	39.306	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:GLY)