FMO DATABASE

FMODB ID: MVK3Z

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	OptHSolv
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	-3909435.170974
FMO2-HF: Nuclear repulsion	3801427.657378
FMO2-HF: Total energy	-108007.513596
FMO2-MP2: Total energy	-108316.743248

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.
-8.338	-9.127	22.253	-10.871	-10.595	-0.056

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 : 0.058 / q_NPA : 0.024

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	-0.029	-0.016	3.822	-0.042	2.152	-0.015	-1.259	-0.921	0.006
4	A	4	GLY	0	0.039	0.024	6.815	-0.169	-0.169	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.020	-0.014	10.512	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.020	0.011	12.141	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.041	-0.024	10.009	0.278	0.278	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.015	-0.007	12.240	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.715	-0.823	8.375	-1.828	-1.828	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.025	0.010	10.910	0.151	0.151	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.007	0.015	11.921	0.112	0.112	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.021	0.023	10.939	-0.195	-0.195	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.078	0.035	15.903	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.777	-0.840	17.289	-0.403	-0.403	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.003	0.000	17.410	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.804	-0.875	18.273	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.043	-0.021	21.614	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.842	0.920	19.831	0.224	0.224	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.809	0.863	16.191	0.296	0.296	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.739	-0.813	19.637	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.028	0.002	19.752	0.017	0.017	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.002	0.008	14.227	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.750	0.895	15.426	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.014	0.023	17.374	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.040	-0.012	12.809	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.024	0.016	12.736	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.039	0.030	8.696	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.007	-0.036	10.670	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.023	0.011	11.502	0.044	0.044	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.915	0.960	12.932	-0.500	-0.500	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.017	-0.029	16.013	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.019	0.016	15.420	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.014	0.004	11.851	0.173	0.173	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.030	-0.024	5.849	-0.215	-0.215	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.020	-0.007	9.901	-0.098	-0.098	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.057	-0.017	11.837	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.021	0.023	11.185	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.013	0.004	12.939	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.046	-0.048	15.588	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.005	0.019	18.281	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.031	0.008	21.396	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.055	0.029	24.704	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.042	-0.030	27.989	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.023	-0.030	31.288	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.002	0.011	34.536	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.077	-0.021	32.141	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.724	-0.856	31.864	0.082	0.082	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.894	0.957	27.828	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.870	0.954	27.680	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.039	-0.003	21.776	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.079	-0.051	24.097	0.025	0.025	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.022	0.008	15.466	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.013	0.008	21.330	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.034	-0.003	16.790	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.034	0.022	18.644	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.024	0.028	20.208	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.041	-0.026	18.218	0.032	0.032	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.030	-0.013	18.493	0.042	0.042	0.000	0.000	0.000	0.000
59	A	60	MET	0	0.020	0.022	17.587	0.016	0.016	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.036	0.015	21.514	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.056	-0.034	24.868	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.056	0.023	25.638	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.010	0.009	26.121	0.023	0.023	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.033	0.001	21.359	0.015	0.015	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.052	0.037	21.150	0.041	0.041	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.035	-0.006	22.078	0.019	0.019	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.035	-0.016	19.752	0.032	0.032	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.033	0.026	16.634	0.062	0.062	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.034	0.017	14.225	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.012	-0.007	13.963	0.093	0.093	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.000	-0.001	10.117	0.051	0.051	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.001	-0.019	11.690	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.044	-0.020	11.882	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.005	0.023	2.810	-1.025	-0.096	0.893	-0.588	-1.235	-0.003
75	A	76	GLN	0	0.007	-0.020	6.970	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.014	0.005	6.289	-0.496	-0.496	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.073	-0.069	7.361	0.328	0.328	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.006	0.015	10.372	0.188	0.188	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.808	0.903	5.404	3.617	3.617	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.054	0.034	12.237	0.035	0.035	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.018	0.012	14.113	-0.091	-0.091	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.032	-0.022	14.740	0.066	0.066	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.019	-0.013	14.842	0.054	0.054	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.028	-0.013	13.452	-0.128	-0.128	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.038	0.021	11.282	-0.180	-0.180	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.023	0.024	9.438	-0.484	-0.484	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.010	0.016	8.475	-0.398	-0.398	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.010	0.006	7.611	0.035	0.035	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.005	-0.003	2.003	-4.639	-6.606	5.246	-1.529	-1.750	-0.016
90	A	92	GLY	0	0.031	0.027	2.559	1.812	2.794	0.188	-0.489	-0.681	0.003
91	A	93	ASP	-1	-0.783	-0.835	3.564	-1.255	-0.797	0.009	-0.180	-0.288	-0.001
92	A	94	GLY	0	0.025	0.024	4.122	0.719	0.787	-0.001	-0.015	-0.052	0.000
93	A	95	SER	0	0.011	0.012	5.629	1.086	1.086	0.000	0.000	0.000	0.000
94	A	96	MET	0	0.004	0.009	6.586	0.404	0.404	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.012	0.002	9.248	-0.096	-0.096	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.006	0.024	12.590	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.006	0.015	13.303	0.023	0.023	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.005	0.023	15.671	-0.097	-0.097	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.047	0.020	17.757	0.067	0.067	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.001	0.027	19.883	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.019	-0.013	21.798	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.007	-0.004	23.690	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.018	0.008	25.319	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.809	0.955	27.141	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.015	0.016	27.969	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.010	-0.008	26.066	0.020	0.020	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.012	0.017	27.265	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.046	0.038	27.294	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.021	0.008	27.694	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.031	0.011	28.105	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.722	-0.816	22.028	0.122	0.122	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.017	0.040	23.195	0.009	0.009	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.019	0.002	22.131	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.021	-0.003	22.955	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.003	-0.010	20.076	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.716	-0.822	24.055	0.125	0.125	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.012	-0.004	19.379	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.019	0.010	23.439	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.036	0.004	23.204	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.086	0.041	24.442	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.039	0.010	23.127	0.020	0.020	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.032	0.030	21.183	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.028	0.012	22.219	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.003	0.002	20.784	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.030	-0.018	17.782	0.007	0.007	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.018	0.000	18.248	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.038	0.021	17.960	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.006	0.024	20.517	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.014	-0.018	21.612	0.015	0.015	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.025	0.018	22.507	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.021	0.018	24.551	0.013	0.013	0.000	0.000	0.000	0.000
132	A	134	TRP	0	-0.038	-0.021	26.271	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.734	-0.872	28.451	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.883	0.955	30.359	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.868	0.931	32.668	0.021	0.021	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.756	-0.808	33.798	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.009	0.009	33.699	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.047	0.024	31.789	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.020	-0.022	29.136	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.017	0.005	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.054	0.035	27.221	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.047	-0.026	23.896	0.016	0.016	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.016	0.003	19.397	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.034	0.029	16.421	0.033	0.033	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.009	-0.003	14.071	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.016	-0.009	11.811	0.139	0.139	0.000	0.000	0.000	0.000
147	A	149	HIS	0	0.025	0.013	7.041	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.018	0.027	7.444	0.278	0.278	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.008	-0.019	5.763	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.021	0.002	5.112	0.695	0.795	-0.001	-0.005	-0.094	0.000
151	A	153	ALA	0	-0.007	0.042	2.338	2.063	1.253	2.613	-0.848	-0.955	0.002
152	A	154	GLU	-1	-0.780	-0.844	1.863	-12.529	-17.985	12.557	-3.986	-3.115	-0.036
153	A	155	LYS	1	0.797	0.890	4.884	0.020	0.034	-0.001	-0.004	-0.008	0.000
154	A	156	ARG	1	0.807	0.898	7.514	1.684	1.684	0.000	0.000	0.000	0.000
155	A	157	ILE	0	0.001	-0.004	10.865	0.185	0.185	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.031	0.007	14.647	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.021	0.022	16.892	0.072	0.072	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.010	-0.010	20.688	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.020	-0.018	23.556	0.015	0.015	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.029	-0.002	26.901	0.007	0.007	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.030	0.005	28.197	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.016	0.014	26.759	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.013	-0.007	29.215	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.017	0.004	29.776	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.020	0.013	28.145	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.005	0.008	30.624	0.007	0.007	0.000	0.000	0.000	0.000
167	A	169	TRP	0	0.001	0.007	21.796	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.005	0.008	27.023	0.005	0.005	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.019	-0.010	28.296	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.010	0.014	29.862	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.006	-0.011	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.011	-0.008	34.108	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.025	0.009	33.446	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.011	0.025	30.398	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.024	-0.010	24.800	0.016	0.016	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.009	0.013	26.040	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.021	0.013	25.377	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.003	0.004	22.184	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.010	0.002	23.322	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	TRP	0	-0.029	-0.008	18.645	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.009	0.014	21.460	0.041	0.041	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.000	0.001	21.744	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.021	0.002	20.884	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.040	0.025	18.953	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.031	0.030	15.224	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.005	0.000	14.092	0.074	0.074	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.040	-0.020	13.064	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.713	-0.845	9.457	-0.810	-0.810	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.069	0.030	11.308	0.067	0.067	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.048	0.034	9.613	0.027	0.027	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.001	-0.013	10.668	0.044	0.044	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.016	0.008	11.994	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.006	-0.010	14.689	0.054	0.054	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.033	-0.011	13.973	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.030	0.034	16.017	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.023	-0.001	18.417	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.023	0.001	18.715	0.029	0.029	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.059	0.009	23.405	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.003	-0.005	25.883	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.854	-0.902	27.417	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.804	0.884	23.781	0.089	0.089	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.793	0.899	25.466	0.035	0.035	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.007	0.004	22.509	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.010	-0.005	24.551	0.004	0.004	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.049	0.016	24.103	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.006	0.027	19.743	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.019	-0.009	15.266	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	HIS	1	0.783	0.876	18.784	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.038	0.013	18.351	0.026	0.026	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.012	0.003	19.375	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.037	-0.012	19.655	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.027	-0.008	17.403	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.081	0.047	15.631	0.003	0.003	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.028	-0.004	16.396	0.008	0.008	0.000	0.000	0.000	0.000
215	A	218	ALA	0	-0.008	0.025	19.383	0.032	0.032	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.000	-0.001	21.447	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.035	0.006	24.877	0.015	0.015	0.000	0.000	0.000	0.000
218	A	221	THR	0	0.081	0.019	25.764	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.032	-0.004	23.807	0.020	0.020	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.767	0.885	18.488	0.333	0.333	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.001	-0.020	21.849	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.752	-0.815	18.136	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.022	-0.003	21.285	0.014	0.014	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.007	-0.013	17.653	0.008	0.008	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.049	0.039	23.175	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.769	0.873	25.300	0.005	0.005	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.037	0.011	26.372	0.009	0.009	0.000	0.000	0.000	0.000
228	A	231	PHE	0	-0.029	-0.016	28.763	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.018	0.002	30.599	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.002	-0.016	27.425	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	TRP	0	-0.042	0.007	30.551	0.008	0.008	0.000	0.000	0.000	0.000
232	A	235	THR	0	0.011	-0.002	33.056	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.030	0.013	32.780	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.016	-0.014	33.509	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.030	0.033	35.355	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.014	0.010	36.641	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.070	0.044	35.535	0.002	0.002	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.007	-0.004	32.836	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.050	-0.032	31.330	0.008	0.008	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.747	0.842	31.810	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.047	0.008	27.104	0.006	0.006	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.046	0.041	31.179	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.782	-0.851	34.521	0.063	0.063	0.000	0.000	0.000	0.000
244	A	247	TRP	0	0.002	0.003	30.717	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.019	0.000	27.964	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.748	-0.855	31.916	0.030	0.030	0.000	0.000	0.000	0.000
247	A	250	PRO	0	-0.006	0.023	34.286	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.012	-0.018	37.187	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.045	-0.014	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.027	-0.005	38.586	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.004	0.003	40.103	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.047	-0.013	36.591	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.052	0.027	36.629	0.003	0.003	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.016	-0.013	32.714	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.020	0.014	30.724	0.001	0.001	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.796	-0.878	29.990	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.014	-0.012	26.925	0.010	0.010	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.052	-0.008	26.908	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.730	-0.857	24.563	0.013	0.013	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.052	-0.029	23.387	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1001	HOH	0	0.017	0.005	19.035	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	1002	HOH	0	0.006	0.007	4.999	0.336	0.336	0.000	0.000	0.000	0.000
263	A	1003	HOH	0	-0.002	-0.014	16.209	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	1004	HOH	0	-0.015	-0.009	26.570	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	1005	HOH	0	-0.008	-0.031	8.015	0.041	0.041	0.000	0.000	0.000	0.000
266	A	1006	HOH	0	-0.029	-0.028	10.673	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	1007	HOH	0	-0.020	-0.022	27.373	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	1008	HOH	0	-0.015	-0.016	18.887	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	1009	HOH	0	0.002	-0.026	13.346	-0.059	-0.059	0.000	0.000	0.000	0.000
270	A	1010	HOH	0	-0.001	-0.008	31.143	0.002	0.002	0.000	0.000	0.000	0.000
271	A	1011	HOH	0	0.009	0.010	21.010	0.003	0.003	0.000	0.000	0.000	0.000
272	A	1012	HOH	0	-0.033	-0.041	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	1013	HOH	0	-0.025	-0.024	15.512	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1014	HOH	0	-0.035	-0.033	28.689	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1015	HOH	0	-0.017	-0.004	30.906	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1016	HOH	0	0.010	0.002	34.209	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1017	HOH	0	-0.024	-0.040	20.692	0.011	0.011	0.000	0.000	0.000	0.000
278	A	1018	HOH	0	-0.012	-0.021	24.914	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1019	HOH	0	-0.018	-0.030	3.020	1.290	2.074	0.010	-0.489	-0.305	0.001
280	A	1020	HOH	0	-0.005	-0.016	11.701	-0.048	-0.048	0.000	0.000	0.000	0.000
281	A	1021	HOH	0	-0.009	-0.025	9.480	0.090	0.090	0.000	0.000	0.000	0.000
282	A	1022	HOH	0	0.002	0.003	30.794	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1023	HOH	0	-0.006	-0.013	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	1024	HOH	0	-0.035	-0.032	29.028	0.001	0.001	0.000	0.000	0.000	0.000
285	A	1025	HOH	0	-0.029	-0.037	37.735	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1026	HOH	0	-0.022	-0.019	18.821	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	1027	HOH	0	0.017	0.007	22.046	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	1028	HOH	0	-0.024	-0.028	12.577	0.009	0.009	0.000	0.000	0.000	0.000
289	A	1029	HOH	0	-0.049	-0.034	24.380	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1030	HOH	0	-0.044	-0.045	33.413	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1031	HOH	0	-0.024	-0.034	5.904	-0.205	-0.205	0.000	0.000	0.000	0.000
292	A	1032	HOH	0	-0.015	-0.015	16.498	0.010	0.010	0.000	0.000	0.000	0.000
293	A	1033	HOH	0	-0.041	-0.026	27.849	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1034	HOH	0	-0.002	-0.007	22.372	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	1035	HOH	0	0.033	0.016	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1036	HOH	0	-0.015	-0.026	2.871	1.094	1.984	0.419	-0.702	-0.607	-0.007
297	A	1037	HOH	0	-0.022	-0.020	28.842	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1038	HOH	0	0.023	0.001	19.100	0.018	0.018	0.000	0.000	0.000	0.000
299	A	1039	HOH	0	-0.007	-0.013	26.660	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1040	HOH	0	-0.053	-0.047	30.706	0.004	0.004	0.000	0.000	0.000	0.000
301	A	1041	HOH	0	0.005	-0.013	27.471	0.005	0.005	0.000	0.000	0.000	0.000
302	A	1042	HOH	0	-0.005	0.011	12.783	-0.072	-0.072	0.000	0.000	0.000	0.000
303	A	1043	HOH	0	0.009	-0.012	22.925	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	1044	HOH	0	-0.040	-0.034	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1045	HOH	0	0.002	-0.007	27.108	0.005	0.005	0.000	0.000	0.000	0.000
306	A	1046	HOH	0	-0.024	-0.009	35.987	0.002	0.002	0.000	0.000	0.000	0.000
307	A	1047	HOH	0	-0.011	-0.003	35.755	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	1048	HOH	0	0.006	0.003	35.491	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1049	HOH	0	-0.031	-0.014	29.145	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1050	HOH	0	-0.019	-0.015	40.821	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1051	HOH	0	-0.028	-0.024	11.493	-0.038	-0.038	0.000	0.000	0.000	0.000
312	A	1052	HOH	0	-0.018	-0.026	31.026	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	1053	HOH	0	-0.017	-0.017	37.470	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1054	HOH	0	-0.031	-0.025	23.336	0.007	0.007	0.000	0.000	0.000	0.000
315	A	1055	HOH	0	0.007	0.004	29.681	-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	-0.002	3.112	-1.126	-0.237	0.334	-0.730	-0.493	-0.005
318	A	1058	HOH	0	-0.013	-0.012	24.404	0.006	0.006	0.000	0.000	0.000	0.000
319	A	1059	HOH	0	-0.031	-0.031	10.102	0.012	0.012	0.000	0.000	0.000	0.000
320	A	1060	HOH	0	-0.020	-0.031	21.198	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	1061	HOH	0	0.018	0.003	25.096	0.007	0.007	0.000	0.000	0.000	0.000
322	A	1062	HOH	0	0.004	-0.005	36.926	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	1063	HOH	0	-0.011	-0.014	23.755	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	1064	HOH	0	0.008	0.000	34.404	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1065	HOH	0	-0.006	-0.007	17.735	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	1066	HOH	0	0.027	0.020	27.907	0.001	0.001	0.000	0.000	0.000	0.000
327	A	1067	HOH	0	-0.006	-0.009	31.193	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	1068	HOH	0	-0.007	-0.005	17.074	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	1069	HOH	0	-0.003	-0.005	25.685	0.007	0.007	0.000	0.000	0.000	0.000
330	A	1070	HOH	0	-0.014	-0.025	13.255	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	1071	HOH	0	-0.034	-0.027	10.428	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1072	HOH	0	-0.027	-0.032	17.129	0.016	0.016	0.000	0.000	0.000	0.000
333	A	1073	HOH	0	-0.023	-0.019	32.295	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	1074	HOH	0	0.036	0.016	25.254	0.002	0.002	0.000	0.000	0.000	0.000
335	A	1075	HOH	0	-0.007	-0.011	26.355	0.001	0.001	0.000	0.000	0.000	0.000
336	A	1076	HOH	0	-0.021	-0.021	13.893	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	1077	HOH	0	-0.035	-0.023	37.459	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1078	HOH	0	-0.025	-0.008	9.026	0.188	0.188	0.000	0.000	0.000	0.000
339	A	1079	HOH	0	0.009	0.002	34.482	0.002	0.002	0.000	0.000	0.000	0.000
340	A	1080	HOH	0	-0.050	-0.051	36.193	0.001	0.001	0.000	0.000	0.000	0.000
341	A	1081	HOH	0	-0.003	-0.007	24.444	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	1082	HOH	0	-0.009	-0.023	19.707	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	1083	HOH	0	-0.003	-0.032	14.359	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	1084	HOH	0	0.019	0.004	37.772	0.001	0.001	0.000	0.000	0.000	0.000
345	A	1085	HOH	0	-0.029	-0.014	25.078	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	1086	HOH	0	0.007	0.003	39.926	0.001	0.001	0.000	0.000	0.000	0.000
347	A	1087	HOH	0	0.004	0.003	3.977	1.038	1.159	0.003	-0.047	-0.077	0.000
348	A	1088	HOH	0	0.041	0.025	25.614	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	1089	HOH	0	0.007	0.008	16.375	0.001	0.001	0.000	0.000	0.000	0.000
350	A	1090	HOH	0	0.025	0.007	33.942	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	1091	HOH	0	0.005	-0.008	14.002	0.002	0.002	0.000	0.000	0.000	0.000
352	A	1092	HOH	0	-0.007	-0.001	33.115	0.003	0.003	0.000	0.000	0.000	0.000
353	A	1093	HOH	0	-0.009	-0.011	33.202	0.003	0.003	0.000	0.000	0.000	0.000
354	A	1094	HOH	0	-0.007	-0.015	26.123	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	1095	HOH	0	-0.036	-0.032	37.396	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1096	HOH	0	-0.017	-0.016	28.167	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1097	HOH	0	-0.033	-0.028	25.242	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1098	HOH	0	0.011	0.004	8.598	0.086	0.086	0.000	0.000	0.000	0.000
359	A	1099	HOH	0	-0.009	-0.028	25.504	0.006	0.006	0.000	0.000	0.000	0.000
360	A	1100	HOH	0	-0.001	-0.007	31.274	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1101	HOH	0	0.026	0.011	22.822	0.004	0.004	0.000	0.000	0.000	0.000
362	A	1102	HOH	0	-0.021	-0.013	32.649	0.003	0.003	0.000	0.000	0.000	0.000
363	A	1103	HOH	0	-0.026	-0.034	6.452	-0.302	-0.302	0.000	0.000	0.000	0.000
364	A	1104	HOH	0	-0.001	-0.004	15.896	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	1105	HOH	0	0.004	-0.003	23.275	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	1106	HOH	0	0.014	0.003	20.874	0.011	0.011	0.000	0.000	0.000	0.000
367	A	1107	HOH	0	-0.004	-0.009	21.801	0.018	0.018	0.000	0.000	0.000	0.000
368	A	1108	HOH	0	-0.011	-0.015	17.851	0.000	0.000	0.000	0.000	0.000	0.000
369	A	1109	HOH	0	-0.013	-0.014	38.125	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	1110	HOH	0	0.036	0.013	37.103	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1111	HOH	0	0.024	0.014	37.222	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1112	HOH	0	-0.027	-0.016	30.796	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	1113	HOH	0	-0.029	-0.033	21.054	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	1114	HOH	0	0.030	0.016	29.087	0.004	0.004	0.000	0.000	0.000	0.000
375	A	1115	HOH	0	-0.044	-0.039	27.547	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	1116	HOH	0	-0.027	-0.030	30.898	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	1117	HOH	0	-0.056	-0.042	17.727	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	1118	HOH	0	-0.013	-0.017	17.538	-0.027	-0.027	0.000	0.000	0.000	0.000
379	A	1119	HOH	0	-0.014	-0.007	18.646	0.023	0.023	0.000	0.000	0.000	0.000
380	A	1120	HOH	0	-0.011	-0.016	18.237	0.012	0.012	0.000	0.000	0.000	0.000
381	A	1121	HOH	0	-0.064	-0.043	4.518	0.392	0.407	-0.001	0.000	-0.014	0.000
382	A	1122	HOH	0	-0.037	-0.023	26.904	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	1123	HOH	0	0.013	0.015	34.288	0.002	0.002	0.000	0.000	0.000	0.000
384	A	1124	HOH	0	-0.035	-0.035	35.343	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	1125	HOH	0	-0.037	-0.037	39.318	0.001	0.001	0.000	0.000	0.000	0.000
386	A	1126	HOH	0	-0.019	-0.023	31.018	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1127	HOH	0	-0.017	-0.012	23.385	0.010	0.010	0.000	0.000	0.000	0.000
388	A	1128	HOH	0	-0.002	-0.005	11.379	0.028	0.028	0.000	0.000	0.000	0.000
389	A	1129	HOH	0	-0.023	-0.019	13.286	0.014	0.014	0.000	0.000	0.000	0.000
390	A	1130	HOH	0	0.010	0.006	12.023	0.037	0.037	0.000	0.000	0.000	0.000
391	A	1131	HOH	0	-0.037	-0.032	24.919	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	1132	HOH	0	-0.041	-0.035	16.332	-0.018	-0.018	0.000	0.000	0.000	0.000
393	A	1133	HOH	0	0.014	0.012	26.402	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	1134	HOH	0	-0.031	-0.026	24.008	0.012	0.012	0.000	0.000	0.000	0.000
395	A	1135	HOH	0	-0.031	-0.039	24.926	0.005	0.005	0.000	0.000	0.000	0.000
396	A	1136	HOH	0	-0.015	-0.024	21.591	0.009	0.009	0.000	0.000	0.000	0.000
397	A	1137	HOH	0	-0.018	-0.014	36.380	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	1138	HOH	0	0.005	0.003	34.627	0.002	0.002	0.000	0.000	0.000	0.000
399	A	1139	HOH	0	-0.022	-0.022	14.700	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	1140	HOH	0	-0.054	-0.042	39.425	-0.001	-0.001	0.000	0.000	0.000	0.000

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