FMO DATABASE

FMODB ID: 2JZ2R

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	OptAll
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	-3921609.70373
FMO2-HF: Nuclear repulsion	3813601.956777
FMO2-HF: Total energy	-108007.746954
FMO2-MP2: Total energy	-108317.079972

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.
-14.266	-10.687	16.493	-9.251	-10.826	-0.035

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 : 0.048 / q_NPA : 0.018

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	0.007	0.000	3.885	0.261	1.171	-0.008	-0.428	-0.474	0.000
4	A	4	GLY	0	0.038	0.021	6.966	0.229	0.229	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.034	-0.014	10.687	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.048	0.008	12.022	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.027	-0.012	10.453	0.158	0.158	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.010	-0.006	12.296	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.711	-0.808	8.098	-1.180	-1.180	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.002	0.003	10.808	0.133	0.133	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.011	0.017	11.782	0.088	0.088	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.009	0.033	10.658	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.072	0.032	15.764	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.772	-0.851	17.222	-0.271	-0.271	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.021	0.018	17.285	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.789	-0.859	18.163	-0.179	-0.179	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.021	-0.009	21.512	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.810	0.890	19.735	0.254	0.254	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.801	0.872	16.266	0.246	0.246	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.733	-0.804	19.991	-0.186	-0.186	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.018	-0.003	20.020	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.014	-0.005	14.384	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.741	0.853	15.766	0.137	0.137	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	0.028	17.684	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.037	-0.020	13.259	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.006	-0.002	12.720	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.032	0.030	8.824	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.004	-0.047	10.877	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.014	0.000	11.839	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.857	0.916	13.321	0.102	0.102	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.007	-0.019	16.452	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.037	0.030	15.916	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.011	0.007	12.562	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.006	-0.009	6.419	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.019	-0.008	10.391	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.050	0.007	12.256	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.030	0.008	11.596	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.018	0.017	13.298	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.016	-0.027	15.904	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.002	0.019	18.559	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.019	0.004	21.587	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.056	0.032	24.940	0.013	0.013	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.045	-0.032	28.338	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.011	-0.032	31.646	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.009	0.016	34.915	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.070	-0.027	32.372	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.739	-0.843	31.844	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.867	0.930	28.068	0.095	0.095	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.860	0.935	27.831	0.070	0.070	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.050	-0.004	21.819	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.082	-0.063	24.122	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.010	0.002	15.821	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.012	0.010	21.694	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.035	0.006	17.188	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.053	0.038	18.937	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.051	0.017	20.660	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.024	-0.018	18.358	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.008	0.010	18.924	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	MET	0	0.008	-0.002	18.188	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.034	0.021	21.892	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.063	-0.049	25.241	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.066	0.036	25.891	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.050	0.031	26.567	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.011	0.009	21.829	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.051	0.043	21.519	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.008	0.003	22.566	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.065	-0.037	20.295	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.019	0.019	17.036	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.001	-0.004	14.723	0.019	0.019	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.006	0.005	14.134	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.028	-0.017	10.059	0.037	0.037	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.008	0.008	11.779	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.023	-0.001	12.072	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.013	0.017	2.287	-0.391	1.368	1.023	-1.231	-1.552	0.004
75	A	76	GLN	0	-0.041	-0.037	7.314	-0.235	-0.235	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.045	0.018	5.980	0.068	0.068	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.068	-0.049	7.417	0.077	0.077	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.014	0.015	10.276	0.019	0.019	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.813	0.903	4.743	1.830	1.869	-0.001	-0.008	-0.030	0.000
80	A	82	ALA	0	0.047	0.028	11.551	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.031	0.028	13.950	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.056	-0.037	14.818	0.041	0.041	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.020	-0.011	14.440	0.059	0.059	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.035	-0.014	13.296	-0.066	-0.066	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.018	0.017	11.335	0.011	0.011	0.000	0.000	0.000	0.000
86	A	88	SER	0	0.017	0.018	9.419	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.000	0.010	8.538	-0.317	-0.317	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.002	0.016	8.027	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.042	-0.019	2.396	-6.659	-6.667	4.727	-2.041	-2.679	0.005
90	A	92	GLY	0	0.041	0.028	2.434	-1.176	-0.288	0.696	-0.638	-0.946	0.002
91	A	93	ASP	-1	-0.796	-0.856	3.510	2.643	2.868	0.008	0.060	-0.293	0.000
92	A	94	GLY	0	0.021	0.028	4.147	-0.113	-0.066	-0.001	-0.009	-0.037	0.000
93	A	95	SER	0	0.019	0.020	5.569	0.208	0.208	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.005	0.011	5.672	-0.222	-0.165	-0.001	-0.005	-0.051	0.000
95	A	97	SER	0	0.014	0.000	8.552	0.103	0.103	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.008	0.014	12.248	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.007	-0.009	12.909	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.009	-0.001	15.441	0.010	0.010	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.049	0.020	17.834	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.023	0.040	19.871	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.046	-0.028	22.157	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.014	0.004	24.072	0.010	0.010	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.013	0.010	25.897	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.774	0.921	27.474	0.086	0.086	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.032	0.022	28.305	0.007	0.007	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.012	0.002	26.296	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.003	0.018	27.623	0.010	0.010	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.049	0.036	27.645	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.030	0.020	28.168	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.035	0.005	28.357	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.712	-0.814	22.494	-0.172	-0.172	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.031	0.049	23.547	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.015	-0.012	22.548	0.012	0.012	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.022	0.009	23.270	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.004	0.002	20.376	0.013	0.013	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.698	-0.807	24.381	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.013	0.004	19.502	0.011	0.011	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.002	0.004	23.449	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ASN	0	-0.024	0.009	22.875	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.087	0.039	24.130	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.057	0.022	23.367	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.025	0.039	20.489	0.017	0.017	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.018	0.009	22.362	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.024	0.013	20.595	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.006	0.004	17.851	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.021	-0.010	18.474	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.021	0.022	18.711	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.011	-0.004	20.986	0.015	0.015	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.019	-0.024	22.019	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.011	0.009	22.611	0.010	0.010	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.036	0.024	24.642	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	TRP	0	-0.059	-0.032	26.433	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.721	-0.811	28.626	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.887	0.959	30.736	0.078	0.078	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.838	0.900	32.908	0.105	0.105	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.723	-0.803	34.091	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	139	GLN	0	-0.037	-0.013	33.767	0.009	0.009	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.056	0.040	31.897	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.008	-0.029	29.442	0.004	0.004	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.018	0.004	30.876	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.040	0.033	27.541	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.033	-0.019	24.186	0.007	0.007	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.016	-0.006	19.568	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.040	0.038	16.837	0.013	0.013	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.027	-0.020	14.297	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	148	HIS	0	0.007	0.013	11.873	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	HIS	0	0.043	0.013	7.030	0.139	0.139	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.016	0.029	7.765	0.126	0.126	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.008	-0.027	6.087	-0.261	-0.261	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.046	0.000	5.763	0.135	0.135	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.001	0.044	2.519	0.030	-0.027	1.231	-0.451	-0.723	0.001
152	A	154	GLU	-1	-0.771	-0.851	2.128	-11.163	-13.524	8.581	-3.141	-3.080	-0.039
153	A	155	LYS	1	0.817	0.920	5.142	0.798	0.785	-0.001	-0.002	0.016	0.000
154	A	156	ARG	1	0.799	0.885	7.529	1.390	1.390	0.000	0.000	0.000	0.000
155	A	157	ILE	0	-0.005	-0.014	10.957	0.096	0.096	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.029	-0.001	14.797	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.024	0.023	17.052	0.031	0.031	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.015	0.003	20.827	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.002	-0.023	23.761	0.010	0.010	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.018	0.011	27.171	0.017	0.017	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.023	0.003	28.333	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.022	0.003	26.965	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.008	0.001	29.351	0.008	0.008	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.026	-0.009	30.129	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.029	0.022	28.551	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.020	-0.006	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	TRP	0	-0.007	-0.003	22.027	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.022	0.025	27.228	0.010	0.010	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.017	-0.006	28.336	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.008	0.011	29.854	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.004	-0.013	33.396	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.015	0.002	34.801	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.015	0.000	33.575	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.018	0.031	30.824	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	HIS	0	-0.025	-0.009	25.029	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.011	0.013	26.477	0.008	0.008	0.000	0.000	0.000	0.000
177	A	179	ASN	0	0.019	0.012	25.660	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.006	-0.007	22.263	0.009	0.009	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.010	-0.010	23.214	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	182	TRP	0	-0.022	-0.013	18.865	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	GLN	0	0.012	0.023	21.697	0.027	0.027	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.013	-0.002	21.701	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.012	0.009	20.892	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.030	0.024	19.166	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.032	0.031	15.402	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.011	0.004	14.258	0.059	0.059	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.023	-0.005	13.415	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.701	-0.821	9.321	-0.941	-0.941	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.058	0.017	11.681	0.006	0.006	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.046	0.030	9.956	-0.094	-0.094	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.001	-0.005	11.016	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.003	0.000	12.384	0.033	0.033	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.007	-0.007	15.144	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.005	-0.004	14.301	0.014	0.014	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.022	0.026	16.377	0.023	0.023	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.026	-0.003	18.871	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	199	TYR	0	0.004	-0.013	18.923	0.029	0.029	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.051	0.008	23.695	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.001	-0.007	26.168	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.769	-0.831	27.930	-0.124	-0.124	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.805	0.897	23.793	0.176	0.176	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.794	0.887	25.569	0.111	0.111	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.024	-0.012	22.690	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.004	0.009	25.050	0.016	0.016	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.052	0.019	24.611	0.015	0.015	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.032	0.011	20.117	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.009	0.005	15.691	0.021	0.021	0.000	0.000	0.000	0.000
208	A	210	HIS	1	0.808	0.896	19.312	0.159	0.159	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.041	0.014	18.617	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.014	-0.001	19.525	0.019	0.019	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.041	-0.007	19.999	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	214	SER	0	-0.024	-0.015	17.699	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.061	0.035	15.855	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.017	0.001	16.484	0.024	0.024	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.005	0.036	19.493	0.030	0.030	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.003	-0.004	21.548	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.046	0.015	24.909	0.004	0.004	0.000	0.000	0.000	0.000
218	A	221	THR	0	0.073	0.026	26.016	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.021	0.007	24.011	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	223	ARG	1	0.745	0.874	18.533	0.250	0.250	0.000	0.000	0.000	0.000
221	A	224	SER	0	0.015	-0.014	22.319	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	225	ASP	-1	-0.736	-0.802	18.300	-0.325	-0.325	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.011	0.002	21.507	0.021	0.021	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.010	-0.028	17.855	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.048	0.034	23.548	0.016	0.016	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.732	0.868	25.718	0.104	0.104	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.045	0.009	26.580	0.008	0.008	0.000	0.000	0.000	0.000
228	A	231	PHE	0	-0.011	-0.007	29.050	0.008	0.008	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.020	0.005	31.049	0.004	0.004	0.000	0.000	0.000	0.000
230	A	233	SER	0	0.011	-0.010	27.869	0.009	0.009	0.000	0.000	0.000	0.000
231	A	234	TRP	0	-0.070	-0.012	30.961	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	THR	0	0.020	0.008	33.416	0.003	0.003	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.033	0.012	33.088	0.004	0.004	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.014	-0.018	33.864	0.003	0.003	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.026	0.032	35.664	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.013	0.004	36.981	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.072	0.046	35.712	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.014	0.006	33.027	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.062	-0.045	31.806	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.715	0.828	32.089	0.062	0.062	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.048	0.015	27.444	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.033	0.016	31.531	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.753	-0.823	34.974	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.001	0.000	31.014	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	LEU	0	0.019	0.013	28.185	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	249	ASP	-1	-0.735	-0.813	32.187	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	250	PRO	0	0.001	0.030	34.690	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.014	-0.016	37.595	0.004	0.004	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.052	-0.021	39.649	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.014	-0.022	38.909	0.001	0.001	0.000	0.000	0.000	0.000
251	A	254	GLY	0	0.020	0.019	40.452	0.001	0.001	0.000	0.000	0.000	0.000
252	A	255	ALA	0	-0.058	-0.021	36.682	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	GLN	0	0.097	0.045	36.684	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.035	-0.022	32.812	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.031	0.007	30.888	0.007	0.007	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.770	-0.845	30.148	-0.124	-0.124	0.000	0.000	0.000	0.000
257	A	260	GLY	0	0.029	0.003	27.121	0.001	0.001	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.064	-0.011	27.119	0.010	0.010	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.738	-0.834	24.631	-0.154	-0.154	0.000	0.000	0.000	0.000
260	A	263	SER	0	0.001	0.031	23.926	0.017	0.017	0.000	0.000	0.000	0.000
261	A	1001	HOH	0	0.006	-0.011	19.146	0.009	0.009	0.000	0.000	0.000	0.000
262	A	1002	HOH	0	0.005	0.001	5.123	0.351	0.351	0.000	0.000	0.000	0.000
263	A	1003	HOH	0	-0.007	-0.017	16.401	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	1004	HOH	0	-0.016	-0.008	26.870	0.002	0.002	0.000	0.000	0.000	0.000
265	A	1005	HOH	0	-0.015	-0.035	7.901	0.034	0.034	0.000	0.000	0.000	0.000
266	A	1006	HOH	0	-0.041	-0.042	10.954	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1007	HOH	0	-0.007	-0.017	27.593	0.004	0.004	0.000	0.000	0.000	0.000
268	A	1008	HOH	0	-0.015	-0.016	19.296	0.007	0.007	0.000	0.000	0.000	0.000
269	A	1009	HOH	0	-0.004	-0.033	13.488	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	1010	HOH	0	-0.004	-0.012	31.278	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1011	HOH	0	0.009	0.006	21.234	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	1012	HOH	0	-0.025	-0.036	28.281	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	1013	HOH	0	-0.015	-0.015	15.735	0.009	0.009	0.000	0.000	0.000	0.000
274	A	1014	HOH	0	-0.039	-0.036	29.143	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1015	HOH	0	-0.020	-0.038	31.069	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	1016	HOH	0	0.007	-0.002	34.368	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	1017	HOH	0	-0.026	-0.041	21.109	0.003	0.003	0.000	0.000	0.000	0.000
278	A	1018	HOH	0	-0.018	-0.026	25.195	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1019	HOH	0	-0.004	-0.022	3.181	1.168	1.653	0.008	-0.273	-0.220	0.000
280	A	1020	HOH	0	-0.005	-0.020	11.394	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	1021	HOH	0	-0.012	-0.025	9.423	0.048	0.048	0.000	0.000	0.000	0.000
282	A	1022	HOH	0	0.003	0.003	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	1023	HOH	0	-0.006	-0.012	28.354	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1024	HOH	0	-0.027	-0.027	29.395	0.002	0.002	0.000	0.000	0.000	0.000
285	A	1025	HOH	0	-0.031	-0.037	37.976	0.002	0.002	0.000	0.000	0.000	0.000
286	A	1026	HOH	0	-0.027	-0.023	18.942	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	1027	HOH	0	0.013	0.001	22.187	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	1028	HOH	0	-0.030	-0.035	12.571	0.033	0.033	0.000	0.000	0.000	0.000
289	A	1029	HOH	0	-0.059	-0.050	25.238	0.002	0.002	0.000	0.000	0.000	0.000
290	A	1030	HOH	0	-0.026	-0.041	33.778	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1031	HOH	0	-0.024	-0.032	5.888	-0.422	-0.422	0.000	0.000	0.000	0.000
292	A	1032	HOH	0	-0.017	-0.018	16.554	0.013	0.013	0.000	0.000	0.000	0.000
293	A	1033	HOH	0	-0.036	-0.021	27.724	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1034	HOH	0	-0.018	-0.015	22.630	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	1035	HOH	0	0.028	0.017	36.548	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	1036	HOH	0	-0.038	-0.040	3.136	-0.308	0.519	0.145	-0.550	-0.422	-0.005
297	A	1037	HOH	0	-0.004	-0.015	28.901	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1038	HOH	0	0.021	0.009	18.998	0.005	0.005	0.000	0.000	0.000	0.000
299	A	1039	HOH	0	-0.016	-0.015	26.394	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	1040	HOH	0	-0.052	-0.047	31.086	0.004	0.004	0.000	0.000	0.000	0.000
301	A	1041	HOH	0	-0.006	-0.020	27.411	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1042	HOH	0	0.004	0.005	13.195	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	1043	HOH	0	0.010	-0.011	22.917	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1044	HOH	0	-0.043	-0.036	38.485	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	1045	HOH	0	0.005	-0.004	27.270	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1046	HOH	0	-0.024	-0.012	36.789	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	1047	HOH	0	-0.031	-0.010	34.899	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1048	HOH	0	0.010	0.008	35.734	0.002	0.002	0.000	0.000	0.000	0.000
309	A	1049	HOH	0	-0.040	-0.039	28.602	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	1050	HOH	0	-0.020	-0.014	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	1051	HOH	0	-0.031	-0.027	11.058	0.007	0.007	0.000	0.000	0.000	0.000
312	A	1052	HOH	0	-0.016	-0.024	31.253	0.003	0.003	0.000	0.000	0.000	0.000
313	A	1053	HOH	0	-0.017	-0.015	37.578	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1054	HOH	0	-0.036	-0.030	23.792	0.002	0.002	0.000	0.000	0.000	0.000
315	A	1055	HOH	0	0.007	0.003	30.073	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1056	HOH	0	-0.005	-0.007	23.204	0.008	0.008	0.000	0.000	0.000	0.000
317	A	1057	HOH	0	-0.016	-0.009	3.483	-0.894	-0.162	0.088	-0.530	-0.291	-0.003
318	A	1058	HOH	0	-0.021	-0.020	24.862	0.002	0.002	0.000	0.000	0.000	0.000
319	A	1059	HOH	0	-0.028	-0.031	10.142	0.049	0.049	0.000	0.000	0.000	0.000
320	A	1060	HOH	0	-0.035	-0.040	21.073	0.003	0.003	0.000	0.000	0.000	0.000
321	A	1061	HOH	0	0.013	0.001	25.323	0.001	0.001	0.000	0.000	0.000	0.000
322	A	1062	HOH	0	-0.011	-0.014	37.184	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1063	HOH	0	-0.014	-0.016	23.745	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1064	HOH	0	0.000	-0.005	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	1065	HOH	0	-0.029	-0.011	18.051	0.008	0.008	0.000	0.000	0.000	0.000
326	A	1066	HOH	0	0.027	0.021	28.623	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	1067	HOH	0	-0.005	-0.011	31.581	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1068	HOH	0	-0.005	-0.003	17.219	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	1069	HOH	0	-0.002	-0.006	26.108	0.001	0.001	0.000	0.000	0.000	0.000
330	A	1070	HOH	0	-0.002	-0.018	13.509	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	1071	HOH	0	-0.033	-0.024	10.344	0.004	0.004	0.000	0.000	0.000	0.000
332	A	1072	HOH	0	-0.028	-0.031	17.150	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1073	HOH	0	-0.028	-0.023	32.461	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1074	HOH	0	0.031	0.010	25.042	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	1075	HOH	0	-0.012	-0.015	26.393	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1076	HOH	0	-0.020	-0.020	14.083	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	1077	HOH	0	-0.031	-0.024	37.976	0.002	0.002	0.000	0.000	0.000	0.000
338	A	1078	HOH	0	-0.029	-0.017	8.922	0.107	0.107	0.000	0.000	0.000	0.000
339	A	1079	HOH	0	-0.034	-0.037	33.918	0.001	0.001	0.000	0.000	0.000	0.000
340	A	1080	HOH	0	-0.038	-0.029	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1081	HOH	0	-0.001	-0.004	24.858	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	1082	HOH	0	-0.008	-0.019	19.520	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	1083	HOH	0	-0.017	-0.034	14.728	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	1084	HOH	0	0.010	0.000	37.793	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1085	HOH	0	-0.028	-0.013	25.348	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	1086	HOH	0	0.005	0.003	40.043	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1087	HOH	0	-0.001	0.000	4.767	0.160	0.195	-0.001	-0.003	-0.031	0.000
348	A	1088	HOH	0	0.040	0.025	25.727	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	1089	HOH	0	0.002	0.004	17.022	-0.018	-0.018	0.000	0.000	0.000	0.000
350	A	1090	HOH	0	-0.010	-0.009	34.217	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1091	HOH	0	0.002	-0.006	14.841	-0.026	-0.026	0.000	0.000	0.000	0.000
352	A	1092	HOH	0	-0.015	-0.004	33.277	0.001	0.001	0.000	0.000	0.000	0.000
353	A	1093	HOH	0	-0.016	-0.016	33.316	0.002	0.002	0.000	0.000	0.000	0.000
354	A	1094	HOH	0	-0.006	-0.013	26.633	0.001	0.001	0.000	0.000	0.000	0.000
355	A	1095	HOH	0	-0.034	-0.039	37.254	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1096	HOH	0	-0.014	-0.013	28.011	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1097	HOH	0	-0.026	-0.022	25.683	0.006	0.006	0.000	0.000	0.000	0.000
358	A	1098	HOH	0	0.007	-0.001	8.917	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	1099	HOH	0	-0.010	-0.023	25.648	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	1100	HOH	0	-0.005	-0.009	31.546	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	1101	HOH	0	0.017	0.007	23.357	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	1102	HOH	0	-0.020	-0.023	33.468	0.003	0.003	0.000	0.000	0.000	0.000
363	A	1103	HOH	0	-0.024	-0.030	5.806	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	1104	HOH	0	-0.001	-0.007	16.353	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	1105	HOH	0	-0.001	-0.010	23.566	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	1106	HOH	0	0.026	0.016	21.128	0.003	0.003	0.000	0.000	0.000	0.000
367	A	1107	HOH	0	0.002	-0.006	21.273	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	1108	HOH	0	0.005	-0.006	16.148	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	1109	HOH	0	-0.016	-0.015	38.249	0.000	0.000	0.000	0.000	0.000	0.000
370	A	1110	HOH	0	0.034	0.011	37.541	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1111	HOH	0	0.025	0.015	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	1112	HOH	0	-0.028	-0.018	30.972	0.001	0.001	0.000	0.000	0.000	0.000
373	A	1113	HOH	0	-0.036	-0.038	21.166	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	1114	HOH	0	0.011	0.001	27.947	0.001	0.001	0.000	0.000	0.000	0.000
375	A	1115	HOH	0	-0.051	-0.041	27.903	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	1116	HOH	0	-0.026	-0.031	31.005	0.000	0.000	0.000	0.000	0.000	0.000
377	A	1117	HOH	0	-0.053	-0.037	17.399	0.003	0.003	0.000	0.000	0.000	0.000
378	A	1118	HOH	0	-0.019	-0.018	17.583	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	1119	HOH	0	-0.015	-0.012	18.826	0.010	0.010	0.000	0.000	0.000	0.000
380	A	1120	HOH	0	-0.007	-0.009	18.236	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	1121	HOH	0	-0.039	-0.032	5.177	0.127	0.141	-0.001	-0.001	-0.013	0.000
382	A	1122	HOH	0	-0.030	-0.018	26.858	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1123	HOH	0	-0.007	-0.012	33.927	0.000	0.000	0.000	0.000	0.000	0.000
384	A	1124	HOH	0	-0.022	-0.031	35.574	0.001	0.001	0.000	0.000	0.000	0.000
385	A	1125	HOH	0	-0.036	-0.035	39.415	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1126	HOH	0	-0.017	-0.021	31.113	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1127	HOH	0	-0.023	-0.022	22.805	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1128	HOH	0	-0.003	-0.002	11.134	0.010	0.010	0.000	0.000	0.000	0.000
389	A	1129	HOH	0	-0.016	-0.014	13.289	-0.024	-0.024	0.000	0.000	0.000	0.000
390	A	1130	HOH	0	-0.016	-0.024	10.993	-0.012	-0.012	0.000	0.000	0.000	0.000
391	A	1131	HOH	0	-0.036	-0.032	25.024	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	1132	HOH	0	-0.020	-0.024	16.690	0.010	0.010	0.000	0.000	0.000	0.000
393	A	1133	HOH	0	0.007	0.007	26.497	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	1134	HOH	0	-0.045	-0.033	24.329	0.002	0.002	0.000	0.000	0.000	0.000
395	A	1135	HOH	0	-0.006	-0.023	25.068	0.006	0.006	0.000	0.000	0.000	0.000
396	A	1136	HOH	0	-0.020	-0.027	22.169	0.000	0.000	0.000	0.000	0.000	0.000
397	A	1137	HOH	0	-0.012	-0.013	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	1138	HOH	0	0.009	0.006	35.507	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1139	HOH	0	-0.021	-0.022	14.054	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	1140	HOH	0	-0.042	-0.034	39.415	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)