FMO DATABASE

FMODB ID: PG8L1

Calculation Name: 1WMW-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WMW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMD0

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	542
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-6123399.857532
FMO2-HF: Nuclear repulsion	5981813.027041
FMO2-HF: Total energy	-141586.830491
FMO2-MP2: Total energy	-142001.113504

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:MET)

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

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.
-10.332	-3.138	3.186	-4.694	-5.685	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.034

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	PRO	0	-0.008	0.003	2.721	-1.065	1.570	0.573	-1.416	-1.792	-0.010
4	A	4	ALA	0	0.087	0.053	4.718	0.008	0.143	-0.001	-0.009	-0.125	0.000
5	A	5	PRO	0	0.054	0.008	6.789	-0.273	-0.273	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.903	-0.955	10.377	0.168	0.168	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.020	8.150	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.016	0.018	8.365	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.929	0.973	11.245	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.030	0.005	13.735	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.048	0.020	12.796	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.019	-0.015	14.742	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.040	0.024	16.907	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.888	-0.936	16.896	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.771	0.855	14.711	0.385	0.385	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.023	0.019	20.230	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	-0.014	22.642	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.018	-0.003	23.009	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.856	0.919	23.289	0.182	0.182	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.024	0.004	26.227	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.884	-0.942	28.273	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.068	0.021	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.018	-0.003	33.721	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.815	-0.893	36.424	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.007	-0.006	36.596	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.014	0.026	36.765	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.025	-0.030	36.601	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.892	0.949	30.672	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.885	-0.925	32.769	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.019	33.739	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.031	0.022	31.665	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.034	0.007	28.075	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.847	29.099	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.014	-0.031	29.566	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.056	0.038	25.142	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.800	0.877	25.130	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.706	0.858	26.970	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.025	0.009	23.353	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.041	0.015	22.455	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.884	0.919	19.051	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.021	0.008	17.844	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.001	0.008	17.695	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.869	0.930	18.149	0.065	0.065	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.053	0.033	17.955	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.028	-0.037	13.086	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.020	-0.006	13.919	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.012	-0.001	15.724	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.003	0.007	10.629	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.019	-0.049	7.413	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.016	0.016	11.787	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.018	0.015	13.395	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.027	-0.008	7.241	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.010	0.003	10.027	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.001	0.021	11.429	0.143	0.143	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.011	0.004	11.193	0.089	0.089	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.033	0.003	12.255	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.022	-0.008	10.968	-0.225	-0.225	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.073	0.029	7.387	0.064	0.064	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.791	-0.875	10.387	-0.370	-0.370	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.042	0.030	13.388	0.103	0.103	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.049	0.007	13.801	0.082	0.082	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.038	-0.018	11.557	0.105	0.105	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.887	-0.937	15.128	-0.262	-0.262	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.021	0.014	18.132	0.055	0.055	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.001	-0.001	16.595	0.049	0.049	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.029	-0.022	18.199	0.060	0.060	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.019	0.020	20.267	0.037	0.037	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.002	-0.005	21.280	0.026	0.026	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.721	-0.856	19.790	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.018	0.018	22.934	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.011	-0.016	25.757	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.045	0.051	25.082	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.036	-0.053	24.965	0.028	0.028	0.000	0.000	0.000	0.000
74	A	74	TRP	0	0.042	0.021	28.547	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.010	0.008	30.617	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.008	0.000	28.849	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.037	0.000	32.583	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.007	-0.007	34.811	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.729	-0.850	34.295	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.739	-0.808	35.179	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.083	-0.030	37.970	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.825	-0.898	39.509	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.740	-0.846	37.967	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.013	0.002	41.407	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.053	-0.051	38.227	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.989	-1.007	40.251	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.867	-0.924	35.930	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.739	0.841	30.853	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.812	0.896	25.577	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.011	0.001	31.256	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.858	0.942	32.994	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.079	0.044	35.558	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.025	0.016	36.479	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.048	0.021	34.887	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.000	0.001	37.524	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.851	0.913	40.428	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.055	-0.001	36.716	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.843	0.910	37.770	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.015	0.006	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.092	0.051	42.996	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.020	-0.001	42.775	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.019	-0.002	41.660	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.036	0.025	38.698	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.041	0.017	38.217	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.002	-0.003	39.137	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.008	-0.003	35.774	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.057	0.017	34.553	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.784	-0.883	34.599	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.028	-0.003	35.465	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.018	-0.008	30.062	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.046	0.021	30.637	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.024	-0.018	31.774	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.820	-0.901	29.045	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.083	-0.015	26.686	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.032	-0.038	27.558	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.028	0.031	29.428	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.022	-0.011	22.000	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.013	-0.008	24.239	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.007	-0.003	25.956	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.857	-0.916	25.383	-0.180	-0.180	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.036	0.012	22.257	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.038	0.000	22.549	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.050	-0.021	25.039	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.855	0.914	20.783	0.295	0.295	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.004	0.015	21.717	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.043	0.001	16.382	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.038	-0.022	19.144	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.067	0.042	21.320	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.064	0.020	24.598	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.768	-0.852	25.785	-0.235	-0.235	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.033	0.021	21.968	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.014	0.004	25.195	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.054	-0.017	28.198	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.726	-0.808	24.898	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.023	-0.001	23.134	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.026	-0.007	28.524	0.023	0.023	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.762	-0.845	30.289	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.015	-0.011	26.784	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.010	0.014	30.215	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.932	0.988	32.726	0.112	0.112	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.777	0.850	32.434	0.142	0.142	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.023	0.000	31.503	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.019	0.019	33.990	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.037	-0.016	37.115	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.044	-0.007	36.914	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.034	0.030	36.954	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.008	0.020	38.635	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.075	-0.044	40.312	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.776	-0.858	39.262	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.002	0.003	41.563	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.031	-0.013	43.787	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.045	-0.026	44.537	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.022	0.015	44.628	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.004	0.014	46.828	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.041	0.014	49.703	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.022	0.018	51.694	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.013	0.029	53.060	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.038	0.042	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.824	-0.882	47.565	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.050	0.020	46.783	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.815	0.898	46.192	0.040	0.040	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.057	0.027	41.603	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.848	-0.915	41.247	-0.052	-0.052	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.691	-0.798	41.471	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.042	-0.005	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.002	-0.016	35.796	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.943	0.984	36.695	0.057	0.057	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.027	0.021	37.756	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.042	0.023	33.234	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.000	-0.004	32.958	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.114	-0.063	32.694	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.840	0.925	33.585	0.050	0.050	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.022	30.440	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.035	0.001	28.922	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.006	-0.039	27.672	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.014	-0.044	26.187	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.035	-0.014	24.447	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.002	-0.008	22.794	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.053	0.005	22.885	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.028	0.019	23.694	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.004	0.014	19.130	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.001	0.011	18.642	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.799	0.857	20.008	0.180	0.180	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.000	-0.001	20.223	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.010	0.014	16.926	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.014	-0.012	17.350	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.001	0.003	19.448	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.009	0.003	16.862	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.042	0.000	16.148	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.017	0.024	17.853	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.917	0.971	19.491	0.365	0.365	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.022	0.000	21.973	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.006	0.001	23.171	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.014	0.029	22.756	0.027	0.027	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.066	0.026	25.812	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.016	0.005	25.649	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.057	-0.059	19.031	0.015	0.015	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.783	-0.889	24.956	-0.137	-0.137	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.916	-0.924	28.207	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.023	-0.009	26.220	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.045	0.013	24.989	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.002	-0.006	25.848	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.887	0.972	28.581	0.107	0.107	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.013	0.011	22.344	0.011	0.011	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.015	0.006	26.325	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	THR	0	0.001	-0.007	27.464	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.028	-0.005	27.651	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.045	-0.017	24.335	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.008	-0.010	27.806	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.013	0.006	31.162	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.012	-0.007	27.879	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.740	-0.850	28.744	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.711	-0.807	31.136	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.045	-0.018	33.178	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.043	-0.023	28.490	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.016	0.063	33.101	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.033	0.027	35.554	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.785	-0.861	33.625	0.034	0.034	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.015	-0.006	36.392	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.002	0.008	32.207	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.877	-0.933	27.980	0.074	0.074	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.023	0.029	30.929	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	TYR	0	-0.065	-0.049	26.610	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.012	0.012	29.556	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.889	0.972	31.631	0.025	0.025	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.726	-0.843	35.353	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.907	0.915	37.644	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.006	-0.007	38.479	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.055	0.035	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.743	-0.847	37.691	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.053	-0.024	40.775	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.052	-0.070	43.135	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.799	-0.886	40.361	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.025	0.007	44.335	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.788	0.890	39.456	0.033	0.033	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.763	0.860	41.460	0.043	0.043	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.004	-0.016	38.478	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.018	-0.010	36.677	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.016	-0.007	36.848	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.020	0.020	40.545	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.002	0.000	41.841	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.883	0.950	42.226	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.020	0.000	44.228	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.008	-0.010	46.289	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.930	-0.946	45.828	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.859	-0.899	46.252	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.055	0.000	49.703	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.005	0.001	51.536	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.047	0.011	55.140	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.841	-0.903	57.188	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.787	-0.893	52.080	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.860	0.932	51.813	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.008	0.006	53.542	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.849	0.923	54.855	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.031	0.017	49.815	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.006	-0.006	50.951	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.015	0.002	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.009	-0.002	49.565	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.054	-0.018	47.136	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.018	0.016	50.429	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.043	0.017	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.049	0.015	50.663	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.917	0.949	42.393	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.896	-0.935	49.194	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.070	-0.017	51.876	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.807	0.931	47.463	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.018	0.001	52.420	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.721	-0.824	48.643	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.023	-0.007	51.132	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.684	-0.799	52.589	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.031	0.027	46.613	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.020	0.018	47.712	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	TRP	0	-0.014	-0.016	48.388	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.033	0.011	46.520	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.019	0.014	41.510	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.826	-0.860	44.431	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.868	0.945	46.134	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.027	0.003	42.806	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.026	-0.006	39.455	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.010	0.024	41.923	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.077	-0.025	43.480	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.975	0.971	42.937	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.066	0.039	42.069	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.026	0.035	37.413	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.015	-0.015	37.785	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	TRP	0	-0.012	-0.013	37.333	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.041	0.022	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.870	0.924	33.491	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.002	-0.001	32.630	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.824	-0.913	33.586	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.018	-0.002	30.186	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.955	0.973	28.148	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.928	0.992	29.347	0.037	0.037	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.010	-0.004	30.623	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.017	-0.034	23.416	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.003	0.001	26.074	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.804	-0.872	27.528	-0.069	-0.069	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.028	0.009	26.287	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.006	0.000	21.340	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.023	0.003	24.013	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.020	0.001	26.511	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.019	0.018	21.454	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.842	-0.894	20.724	-0.174	-0.174	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.002	0.006	21.459	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.042	0.020	22.292	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.010	-0.016	17.468	-0.043	-0.043	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.063	-0.042	17.054	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.885	-0.940	17.699	-0.309	-0.309	0.000	0.000	0.000	0.000
309	A	309	LEU	0	-0.039	0.018	13.872	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.016	0.019	12.284	0.008	0.008	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.024	0.026	8.671	-0.060	-0.060	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.895	0.915	9.155	0.502	0.502	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.801	-0.904	2.487	-9.056	-4.632	2.614	-3.269	-3.768	-0.045
314	A	314	ALA	0	0.003	-0.006	6.706	0.192	0.192	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.007	0.001	8.289	0.272	0.272	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.831	-0.905	8.872	-0.076	-0.076	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.056	-0.028	5.758	0.448	0.448	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.024	-0.004	10.601	0.100	0.100	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.852	0.892	13.503	0.296	0.296	0.000	0.000	0.000	0.000
320	A	320	GLY	0	0.019	0.016	13.860	0.048	0.048	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.036	-0.026	13.090	0.047	0.047	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.008	-0.004	16.397	0.020	0.020	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.044	0.040	18.473	0.017	0.017	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.054	-0.018	18.400	0.021	0.021	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.020	-0.008	20.391	0.010	0.010	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.001	0.008	22.919	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.721	-0.804	22.566	0.013	0.013	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.738	0.881	22.475	0.031	0.031	0.000	0.000	0.000	0.000
329	A	0	NME	0	-0.001	0.008	19.482	0.018	0.018	0.000	0.000	0.000	0.000
330	A	331	HOH	0	0.030	0.018	4.869	-0.494	-0.494	0.000	0.000	0.000	0.000
331	A	333	HOH	0	-0.034	-0.022	30.454	0.002	0.002	0.000	0.000	0.000	0.000
332	A	334	HOH	0	-0.001	-0.002	31.402	0.001	0.001	0.000	0.000	0.000	0.000
333	A	335	HOH	0	-0.029	-0.023	37.577	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	HOH	0	0.040	0.017	43.192	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	338	HOH	0	0.012	-0.002	44.381	0.001	0.001	0.000	0.000	0.000	0.000
336	A	339	HOH	0	-0.003	-0.010	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	340	HOH	0	-0.019	-0.016	35.552	0.000	0.000	0.000	0.000	0.000	0.000
338	A	341	HOH	0	-0.012	-0.007	36.826	0.002	0.002	0.000	0.000	0.000	0.000
339	A	342	HOH	0	0.031	0.023	31.993	0.001	0.001	0.000	0.000	0.000	0.000
340	A	343	HOH	0	-0.017	-0.020	31.302	0.003	0.003	0.000	0.000	0.000	0.000
341	A	346	HOH	0	0.014	0.012	6.008	0.199	0.199	0.000	0.000	0.000	0.000
342	A	347	HOH	0	-0.020	-0.015	37.414	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	348	HOH	0	0.002	0.010	36.114	0.003	0.003	0.000	0.000	0.000	0.000
344	A	349	HOH	0	-0.022	-0.014	30.870	0.003	0.003	0.000	0.000	0.000	0.000
345	A	350	HOH	0	-0.021	-0.016	21.704	0.001	0.001	0.000	0.000	0.000	0.000
346	A	351	HOH	0	-0.022	-0.022	25.112	0.002	0.002	0.000	0.000	0.000	0.000
347	A	352	HOH	0	-0.010	-0.018	30.995	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	353	HOH	0	0.013	0.000	41.270	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	354	HOH	0	-0.006	-0.010	41.850	0.001	0.001	0.000	0.000	0.000	0.000
350	A	355	HOH	0	-0.028	-0.010	48.239	0.000	0.000	0.000	0.000	0.000	0.000
351	A	356	HOH	0	-0.043	-0.035	33.713	0.000	0.000	0.000	0.000	0.000	0.000
352	A	357	HOH	0	-0.030	-0.025	32.766	0.002	0.002	0.000	0.000	0.000	0.000
353	A	358	HOH	0	-0.016	-0.016	23.129	0.007	0.007	0.000	0.000	0.000	0.000
354	A	360	HOH	0	-0.009	-0.017	36.191	0.002	0.002	0.000	0.000	0.000	0.000
355	A	361	HOH	0	-0.012	-0.021	37.733	0.001	0.001	0.000	0.000	0.000	0.000
356	A	362	HOH	0	0.011	0.000	49.511	0.000	0.000	0.000	0.000	0.000	0.000
357	A	363	HOH	0	-0.061	-0.055	54.947	0.000	0.000	0.000	0.000	0.000	0.000
358	A	364	HOH	0	-0.012	-0.017	54.170	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	365	HOH	0	-0.046	-0.031	56.811	0.000	0.000	0.000	0.000	0.000	0.000
360	A	366	HOH	0	-0.044	-0.036	45.260	0.001	0.001	0.000	0.000	0.000	0.000
361	A	367	HOH	0	-0.027	-0.022	26.805	0.004	0.004	0.000	0.000	0.000	0.000
362	A	368	HOH	0	-0.010	-0.005	19.347	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	369	HOH	0	-0.092	-0.072	37.316	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	371	HOH	0	-0.035	-0.025	31.758	0.002	0.002	0.000	0.000	0.000	0.000
365	A	372	HOH	0	-0.056	-0.054	34.871	0.001	0.001	0.000	0.000	0.000	0.000
366	A	373	HOH	0	-0.054	-0.042	38.950	0.000	0.000	0.000	0.000	0.000	0.000
367	A	374	HOH	0	-0.011	-0.019	44.462	0.000	0.000	0.000	0.000	0.000	0.000
368	A	375	HOH	0	-0.018	-0.012	42.285	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	376	HOH	0	0.017	0.011	43.880	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	377	HOH	0	-0.035	-0.056	49.339	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	380	HOH	0	0.024	0.014	54.453	0.000	0.000	0.000	0.000	0.000	0.000
372	A	382	HOH	0	0.017	0.016	50.854	0.000	0.000	0.000	0.000	0.000	0.000
373	A	384	HOH	0	0.029	0.020	45.053	0.000	0.000	0.000	0.000	0.000	0.000
374	A	385	HOH	0	-0.027	-0.024	40.045	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	388	HOH	0	-0.009	-0.001	22.704	0.003	0.003	0.000	0.000	0.000	0.000
376	A	389	HOH	0	-0.005	0.000	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	392	HOH	0	-0.039	-0.025	23.032	0.012	0.012	0.000	0.000	0.000	0.000
378	A	394	HOH	0	0.013	0.012	12.712	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	395	HOH	0	-0.064	-0.046	10.929	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	396	HOH	0	-0.004	-0.007	31.858	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	401	HOH	0	-0.035	-0.024	46.923	0.000	0.000	0.000	0.000	0.000	0.000
382	A	402	HOH	0	0.023	0.024	40.040	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	403	HOH	0	-0.027	-0.021	41.926	0.001	0.001	0.000	0.000	0.000	0.000
384	A	404	HOH	0	0.007	0.007	47.169	0.000	0.000	0.000	0.000	0.000	0.000
385	A	405	HOH	0	0.033	0.022	47.056	0.001	0.001	0.000	0.000	0.000	0.000
386	A	406	HOH	0	-0.013	-0.013	48.049	0.001	0.001	0.000	0.000	0.000	0.000
387	A	407	HOH	0	-0.018	-0.014	22.151	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	408	HOH	0	-0.006	-0.002	25.409	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	409	HOH	0	-0.020	-0.011	26.802	0.002	0.002	0.000	0.000	0.000	0.000
390	A	410	HOH	0	0.031	0.016	28.080	0.003	0.003	0.000	0.000	0.000	0.000
391	A	411	HOH	0	-0.044	-0.044	23.044	0.006	0.006	0.000	0.000	0.000	0.000
392	A	413	HOH	0	0.003	0.003	32.861	0.002	0.002	0.000	0.000	0.000	0.000
393	A	415	HOH	0	0.059	0.041	37.146	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	416	HOH	0	0.036	0.031	26.969	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	418	HOH	0	0.033	0.032	25.786	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	419	HOH	0	-0.026	-0.023	28.857	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	420	HOH	0	0.000	-0.004	33.648	0.001	0.001	0.000	0.000	0.000	0.000
398	A	421	HOH	0	-0.043	-0.033	36.557	0.002	0.002	0.000	0.000	0.000	0.000
399	A	422	HOH	0	0.035	0.031	36.760	0.000	0.000	0.000	0.000	0.000	0.000
400	A	423	HOH	0	-0.058	-0.044	41.513	0.001	0.001	0.000	0.000	0.000	0.000
401	A	424	HOH	0	-0.051	-0.029	47.596	0.001	0.001	0.000	0.000	0.000	0.000
402	A	425	HOH	0	-0.025	-0.018	47.405	0.001	0.001	0.000	0.000	0.000	0.000
403	A	426	HOH	0	-0.040	-0.027	56.991	0.000	0.000	0.000	0.000	0.000	0.000
404	A	428	HOH	0	-0.058	-0.046	21.000	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	429	HOH	0	-0.019	-0.036	28.056	0.005	0.005	0.000	0.000	0.000	0.000
406	A	430	HOH	0	-0.026	-0.023	26.937	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	431	HOH	0	0.033	0.015	27.712	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	432	HOH	0	-0.038	-0.033	19.855	0.004	0.004	0.000	0.000	0.000	0.000
409	A	433	HOH	0	0.012	-0.019	36.570	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	434	HOH	0	-0.006	0.002	34.207	0.002	0.002	0.000	0.000	0.000	0.000
411	A	436	HOH	0	-0.006	-0.008	33.176	0.003	0.003	0.000	0.000	0.000	0.000
412	A	437	HOH	0	-0.057	-0.038	35.718	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	439	HOH	0	0.005	0.013	27.792	0.006	0.006	0.000	0.000	0.000	0.000
414	A	440	HOH	0	-0.041	-0.032	34.086	0.003	0.003	0.000	0.000	0.000	0.000
415	A	441	HOH	0	0.001	0.005	33.273	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	442	HOH	0	-0.043	-0.023	43.119	0.000	0.000	0.000	0.000	0.000	0.000
417	A	443	HOH	0	-0.035	-0.028	56.853	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	444	HOH	0	-0.076	-0.081	25.361	0.002	0.002	0.000	0.000	0.000	0.000
419	A	445	HOH	0	-0.041	-0.029	22.457	0.007	0.007	0.000	0.000	0.000	0.000
420	A	446	HOH	0	0.002	0.001	29.978	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	447	HOH	0	-0.018	-0.024	50.899	0.001	0.001	0.000	0.000	0.000	0.000
422	A	448	HOH	0	0.025	0.011	50.695	0.000	0.000	0.000	0.000	0.000	0.000
423	A	450	HOH	0	-0.058	-0.048	30.747	0.001	0.001	0.000	0.000	0.000	0.000
424	A	451	HOH	0	-0.055	-0.046	28.794	0.000	0.000	0.000	0.000	0.000	0.000
425	A	452	HOH	0	-0.018	-0.014	36.367	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	453	HOH	0	0.022	0.018	20.415	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	454	HOH	0	-0.015	-0.017	47.177	0.000	0.000	0.000	0.000	0.000	0.000
428	A	455	HOH	0	0.003	0.008	25.549	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	456	HOH	0	-0.047	-0.044	46.340	0.001	0.001	0.000	0.000	0.000	0.000
430	A	457	HOH	0	0.048	0.027	23.373	0.002	0.002	0.000	0.000	0.000	0.000
431	A	458	HOH	0	-0.037	-0.023	33.410	0.002	0.002	0.000	0.000	0.000	0.000
432	A	460	HOH	0	-0.042	-0.027	48.077	0.001	0.001	0.000	0.000	0.000	0.000
433	A	461	HOH	0	-0.047	-0.029	38.699	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	463	HOH	0	-0.006	-0.009	23.267	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	464	HOH	0	-0.042	-0.037	34.829	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	466	HOH	0	0.045	0.029	14.422	-0.031	-0.031	0.000	0.000	0.000	0.000
437	A	467	HOH	0	-0.035	-0.029	26.849	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	470	HOH	0	-0.039	-0.023	60.501	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	HOH	0	-0.010	-0.004	54.110	0.000	0.000	0.000	0.000	0.000	0.000
440	A	472	HOH	0	-0.016	-0.017	22.125	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	473	HOH	0	-0.026	-0.020	35.756	0.003	0.003	0.000	0.000	0.000	0.000
442	A	474	HOH	0	-0.024	-0.021	44.912	0.000	0.000	0.000	0.000	0.000	0.000
443	A	475	HOH	0	-0.040	-0.023	43.276	0.000	0.000	0.000	0.000	0.000	0.000
444	A	476	HOH	0	0.029	0.021	52.970	0.001	0.001	0.000	0.000	0.000	0.000
445	A	480	HOH	0	0.001	0.002	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	481	HOH	0	-0.044	-0.057	38.831	0.001	0.001	0.000	0.000	0.000	0.000
447	A	484	HOH	0	-0.025	-0.022	41.494	0.001	0.001	0.000	0.000	0.000	0.000
448	A	485	HOH	0	-0.029	-0.021	15.214	0.005	0.005	0.000	0.000	0.000	0.000
449	A	486	HOH	0	-0.051	-0.032	17.506	-0.029	-0.029	0.000	0.000	0.000	0.000
450	A	487	HOH	0	0.006	-0.010	28.335	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	488	HOH	0	-0.031	-0.048	30.200	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	489	HOH	0	-0.003	-0.009	47.675	0.000	0.000	0.000	0.000	0.000	0.000
453	A	490	HOH	0	-0.026	-0.019	27.383	0.004	0.004	0.000	0.000	0.000	0.000
454	A	491	HOH	0	-0.035	-0.028	49.707	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	494	HOH	0	0.038	0.026	37.354	0.000	0.000	0.000	0.000	0.000	0.000
456	A	495	HOH	0	-0.035	-0.030	50.368	0.001	0.001	0.000	0.000	0.000	0.000
457	A	496	HOH	0	-0.041	-0.021	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	498	HOH	0	-0.019	-0.022	29.669	0.001	0.001	0.000	0.000	0.000	0.000
459	A	499	HOH	0	-0.033	-0.028	48.998	0.001	0.001	0.000	0.000	0.000	0.000
460	A	501	HOH	0	0.027	0.026	38.953	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	503	HOH	0	-0.035	-0.023	36.992	0.000	0.000	0.000	0.000	0.000	0.000
462	A	506	HOH	0	0.016	0.019	34.797	0.002	0.002	0.000	0.000	0.000	0.000
463	A	511	HOH	0	0.029	0.020	19.137	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	513	HOH	0	-0.050	-0.040	37.794	0.000	0.000	0.000	0.000	0.000	0.000
465	A	514	HOH	0	-0.010	-0.006	42.494	0.000	0.000	0.000	0.000	0.000	0.000
466	A	517	HOH	0	-0.050	-0.033	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	518	HOH	0	-0.045	-0.037	51.895	0.000	0.000	0.000	0.000	0.000	0.000
468	A	519	HOH	0	0.043	0.024	47.694	0.000	0.000	0.000	0.000	0.000	0.000
469	A	520	HOH	0	-0.078	-0.077	50.606	0.000	0.000	0.000	0.000	0.000	0.000
470	A	523	HOH	0	-0.040	-0.028	31.754	0.002	0.002	0.000	0.000	0.000	0.000
471	A	524	HOH	0	-0.018	-0.012	30.158	0.004	0.004	0.000	0.000	0.000	0.000
472	A	525	HOH	0	0.007	-0.004	25.310	-0.005	-0.005	0.000	0.000	0.000	0.000
473	A	526	HOH	0	-0.031	-0.018	27.808	0.000	0.000	0.000	0.000	0.000	0.000
474	A	527	HOH	0	-0.027	-0.037	43.950	0.000	0.000	0.000	0.000	0.000	0.000
475	A	528	HOH	0	-0.033	-0.024	41.214	0.000	0.000	0.000	0.000	0.000	0.000
476	A	529	HOH	0	-0.059	-0.027	23.261	0.010	0.010	0.000	0.000	0.000	0.000
477	A	530	HOH	0	0.030	0.027	24.622	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	531	HOH	0	-0.047	-0.031	11.495	0.051	0.051	0.000	0.000	0.000	0.000
479	A	533	HOH	0	-0.059	-0.058	25.264	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	535	HOH	0	0.000	0.000	39.399	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	536	HOH	0	-0.056	-0.041	17.924	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	538	HOH	0	0.012	0.012	23.527	-0.007	-0.007	0.000	0.000	0.000	0.000
483	A	539	HOH	0	-0.035	-0.014	18.045	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	541	HOH	0	-0.035	-0.024	27.025	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	543	HOH	0	0.001	-0.004	34.755	0.001	0.001	0.000	0.000	0.000	0.000
486	A	544	HOH	0	-0.019	-0.025	30.538	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	545	HOH	0	0.023	0.015	20.498	0.010	0.010	0.000	0.000	0.000	0.000
488	A	546	HOH	0	-0.032	-0.051	17.150	0.012	0.012	0.000	0.000	0.000	0.000
489	A	547	HOH	0	-0.021	-0.024	11.695	-0.078	-0.078	0.000	0.000	0.000	0.000
490	A	550	HOH	0	-0.051	-0.031	44.250	0.001	0.001	0.000	0.000	0.000	0.000
491	A	558	HOH	0	-0.049	-0.045	34.280	0.001	0.001	0.000	0.000	0.000	0.000
492	A	560	HOH	0	0.004	0.009	29.176	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	563	HOH	0	-0.050	-0.034	35.616	0.003	0.003	0.000	0.000	0.000	0.000
494	A	566	HOH	0	0.025	0.026	25.997	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	568	HOH	0	-0.015	-0.014	49.757	0.000	0.000	0.000	0.000	0.000	0.000
496	A	569	HOH	0	-0.030	-0.010	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	571	HOH	0	-0.039	-0.039	58.448	0.000	0.000	0.000	0.000	0.000	0.000
498	A	576	HOH	0	-0.047	-0.035	52.793	0.001	0.001	0.000	0.000	0.000	0.000
499	A	583	HOH	0	-0.006	-0.001	26.623	0.000	0.000	0.000	0.000	0.000	0.000
500	A	584	HOH	0	-0.027	-0.023	34.424	0.002	0.002	0.000	0.000	0.000	0.000
501	A	586	HOH	0	0.015	0.005	33.565	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	587	HOH	0	-0.046	-0.026	25.982	0.001	0.001	0.000	0.000	0.000	0.000
503	A	591	HOH	0	0.027	0.021	24.315	-0.004	-0.004	0.000	0.000	0.000	0.000
504	A	592	HOH	0	-0.037	-0.033	11.702	0.009	0.009	0.000	0.000	0.000	0.000
505	A	598	HOH	0	-0.006	0.004	27.376	0.002	0.002	0.000	0.000	0.000	0.000
506	A	600	HOH	0	-0.022	-0.019	35.799	0.000	0.000	0.000	0.000	0.000	0.000
507	A	602	HOH	0	-0.018	-0.016	20.353	0.008	0.008	0.000	0.000	0.000	0.000
508	A	604	HOH	0	-0.013	-0.006	35.112	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	605	HOH	0	-0.056	-0.027	44.277	0.001	0.001	0.000	0.000	0.000	0.000
510	A	607	HOH	0	-0.029	-0.017	49.614	0.000	0.000	0.000	0.000	0.000	0.000
511	A	609	HOH	0	-0.030	-0.032	55.403	0.001	0.001	0.000	0.000	0.000	0.000
512	A	616	HOH	0	0.039	0.035	48.437	0.000	0.000	0.000	0.000	0.000	0.000
513	A	617	HOH	0	-0.021	-0.015	25.329	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	619	HOH	0	0.005	-0.007	27.627	0.000	0.000	0.000	0.000	0.000	0.000
515	A	620	HOH	0	-0.004	-0.010	33.850	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	629	HOH	0	-0.033	-0.018	17.226	0.011	0.011	0.000	0.000	0.000	0.000
517	A	630	HOH	0	0.024	0.016	34.085	0.002	0.002	0.000	0.000	0.000	0.000
518	A	631	HOH	0	-0.048	-0.036	21.866	0.005	0.005	0.000	0.000	0.000	0.000
519	A	632	HOH	0	0.024	0.018	58.969	0.000	0.000	0.000	0.000	0.000	0.000
520	A	633	HOH	0	-0.061	-0.045	53.382	0.000	0.000	0.000	0.000	0.000	0.000
521	A	634	HOH	0	-0.055	-0.042	31.012	0.001	0.001	0.000	0.000	0.000	0.000
522	A	635	HOH	0	-0.023	-0.021	55.338	0.001	0.001	0.000	0.000	0.000	0.000
523	A	636	HOH	0	0.002	0.000	46.236	0.000	0.000	0.000	0.000	0.000	0.000
524	A	639	HOH	0	-0.060	-0.053	45.846	0.000	0.000	0.000	0.000	0.000	0.000
525	A	640	HOH	0	-0.064	-0.045	26.895	-0.006	-0.006	0.000	0.000	0.000	0.000
526	A	641	HOH	0	-0.036	-0.028	19.152	0.020	0.020	0.000	0.000	0.000	0.000
527	A	643	HOH	0	-0.052	-0.043	21.676	0.008	0.008	0.000	0.000	0.000	0.000
528	A	645	HOH	0	-0.027	-0.041	56.360	0.000	0.000	0.000	0.000	0.000	0.000
529	A	646	HOH	0	-0.041	-0.027	57.375	0.000	0.000	0.000	0.000	0.000	0.000
530	A	652	HOH	0	-0.052	-0.029	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	653	HOH	0	-0.005	-0.009	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	658	HOH	0	-0.027	-0.025	33.269	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	659	HOH	0	-0.024	-0.015	48.376	0.001	0.001	0.000	0.000	0.000	0.000
534	A	660	HOH	0	0.012	0.013	56.193	0.000	0.000	0.000	0.000	0.000	0.000
535	A	662	HOH	0	-0.018	-0.016	30.095	0.004	0.004	0.000	0.000	0.000	0.000
536	A	663	HOH	0	-0.004	0.007	16.752	-0.014	-0.014	0.000	0.000	0.000	0.000
537	A	664	HOH	0	0.041	0.026	5.238	-0.015	-0.015	0.000	0.000	0.000	0.000
538	B	331	HOH	0	-0.061	-0.049	41.625	0.002	0.002	0.000	0.000	0.000	0.000
539	B	339	HOH	0	-0.036	-0.027	38.409	0.000	0.000	0.000	0.000	0.000	0.000
540	B	341	HOH	0	-0.014	-0.022	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
541	B	345	HOH	0	-0.036	-0.020	42.277	0.000	0.000	0.000	0.000	0.000	0.000
542	D	331	HOH	0	0.023	0.015	10.675	-0.059	-0.059	0.000	0.000	0.000	0.000

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