FMO DATABASE

FMODB ID: PGYZ1

Calculation Name: 3NWR-A-Xray33

Preferred Name:

Target Type:

Ligand Name: lysine nz-carboxylic acid

ligand 3-letter code: KCX

PDB ID: 3NWR

Chain ID: A

ChEMBL ID:

UniProt ID: D9N172

Base Structure: X-ray

Registration Date: 2018-09-07

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	632
LigandCharge	KCX=-1,SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7997364.152874
FMO2-HF: Nuclear repulsion	7821897.067046
FMO2-HF: Total energy	-175467.085827
FMO2-MP2: Total energy	-175964.583616

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:11:ACE)

Summations of interaction energy for fragment #1(A:11:ACE)

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.
1.478	3.065	-0.013	-0.699	-0.875	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.015

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	13	ASP	-1	-0.901	-0.929	3.814	-0.419	0.962	-0.012	-0.643	-0.726	-0.001
4	A	14	THR	0	-0.038	-0.027	4.119	0.132	0.327	0.000	-0.055	-0.139	0.000
5	A	15	LEU	0	0.008	0.012	5.492	-0.524	-0.524	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.845	-0.938	6.271	0.833	0.833	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.008	0.007	9.153	-0.078	-0.078	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.783	-0.837	12.931	0.144	0.144	0.000	0.000	0.000	0.000
9	A	19	TYR	0	-0.007	-0.045	15.335	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.031	0.000	18.860	0.016	0.016	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.007	-0.012	21.326	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.725	-0.810	24.011	0.031	0.031	0.000	0.000	0.000	0.000
13	A	23	THR	0	0.013	-0.010	26.516	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	24	PRO	0	-0.030	0.015	29.231	0.003	0.003	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.002	0.012	28.881	0.000	0.000	0.000	0.000	0.000	0.000
16	A	26	ASP	-1	-0.699	-0.858	25.492	0.105	0.105	0.000	0.000	0.000	0.000
17	A	27	PRO	0	-0.022	-0.013	23.931	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.019	0.002	21.205	0.004	0.004	0.000	0.000	0.000	0.000
19	A	29	ARG	1	0.928	0.969	21.282	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	30	VAL	0	0.002	-0.001	23.051	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	31	ALA	0	0.012	0.001	18.379	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	32	ASP	-1	-0.798	-0.888	18.123	0.163	0.163	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.022	0.013	19.591	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	34	MET	0	-0.033	-0.010	19.247	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.008	-0.002	15.538	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	36	GLY	0	0.016	0.017	17.144	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	37	GLU	-1	-0.880	-0.938	19.448	0.024	0.024	0.000	0.000	0.000	0.000
28	A	38	GLN	0	-0.082	-0.028	17.562	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.024	-0.037	15.603	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	40	SER	0	-0.086	-0.044	17.526	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	41	GLY	0	0.026	0.042	19.461	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	NME	0	-0.065	-0.030	20.127	0.001	0.001	0.000	0.000	0.000	0.000
33	A	54	ACE	0	0.020	0.000	17.852	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	55	ALA	0	-0.020	-0.026	14.108	0.018	0.018	0.000	0.000	0.000	0.000
35	A	56	ARG	1	0.955	0.973	12.488	0.012	0.012	0.000	0.000	0.000	0.000
36	A	57	SER	0	0.009	0.006	13.119	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	58	ARG	0	-0.002	0.007	14.375	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	59	ALA	0	0.025	0.019	12.028	0.047	0.047	0.000	0.000	0.000	0.000
39	A	60	SER	0	-0.022	-0.001	10.436	0.001	0.001	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.065	0.034	12.218	0.001	0.001	0.000	0.000	0.000	0.000
41	A	62	LEU	0	-0.068	-0.025	7.323	0.041	0.041	0.000	0.000	0.000	0.000
42	A	63	ARG	1	0.848	0.929	9.699	-0.350	-0.350	0.000	0.000	0.000	0.000
43	A	64	ILE	0	0.052	0.036	14.797	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.917	-0.930	18.495	0.118	0.118	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.763	-0.839	21.098	0.069	0.069	0.000	0.000	0.000	0.000
46	A	67	LEU	0	-0.050	-0.024	23.496	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	68	GLU	-1	-0.953	-0.979	26.790	0.038	0.038	0.000	0.000	0.000	0.000
48	A	69	ALA	0	0.008	0.013	30.265	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.007	0.007	31.888	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	71	ALA	0	-0.013	-0.025	33.958	0.001	0.001	0.000	0.000	0.000	0.000
51	A	72	ARG	1	0.907	0.955	36.546	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	73	PRO	0	0.051	0.043	34.421	0.001	0.001	0.000	0.000	0.000	0.000
53	A	74	SER	0	-0.049	-0.071	31.744	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.037	0.010	30.076	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	76	PRO	0	0.027	0.024	34.296	0.003	0.003	0.000	0.000	0.000	0.000
56	A	77	ASN	0	0.010	0.001	31.958	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	78	ALA	0	0.069	0.021	35.678	0.001	0.001	0.000	0.000	0.000	0.000
58	A	79	TRP	0	-0.052	-0.021	32.477	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.017	0.007	32.001	0.001	0.001	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.825	-0.865	36.168	0.015	0.015	0.000	0.000	0.000	0.000
61	A	82	ARG	1	0.875	0.934	37.564	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	83	GLN	0	-0.063	-0.030	35.447	0.000	0.000	0.000	0.000	0.000	0.000
63	A	84	GLY	0	-0.039	-0.005	40.180	0.001	0.001	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.012	0.004	34.601	0.002	0.002	0.000	0.000	0.000	0.000
65	A	86	PRO	0	-0.033	0.007	37.515	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	87	GLY	0	0.033	0.033	36.183	0.002	0.002	0.000	0.000	0.000	0.000
67	A	88	PRO	0	-0.021	-0.033	34.421	0.000	0.000	0.000	0.000	0.000	0.000
68	A	89	TRP	0	0.008	-0.014	32.332	0.002	0.002	0.000	0.000	0.000	0.000
69	A	90	ARG	1	0.783	0.859	27.944	-0.076	-0.076	0.000	0.000	0.000	0.000
70	A	91	ARG	1	0.919	0.957	26.817	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	92	ALA	0	0.031	0.019	22.174	0.006	0.006	0.000	0.000	0.000	0.000
72	A	93	ARG	1	0.885	0.968	16.402	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	94	ILE	0	0.015	0.001	17.129	0.019	0.019	0.000	0.000	0.000	0.000
74	A	95	THR	0	-0.027	-0.036	10.753	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	96	LEU	0	-0.006	0.008	12.545	0.045	0.045	0.000	0.000	0.000	0.000
76	A	97	SER	0	-0.029	-0.028	6.434	-0.074	-0.074	0.000	0.000	0.000	0.000
77	A	98	PHE	0	0.047	0.007	8.986	0.016	0.016	0.000	0.000	0.000	0.000
78	A	99	PRO	0	0.060	0.026	8.564	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	100	LEU	0	0.006	0.002	7.472	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	101	ALA	0	-0.016	-0.006	10.316	0.020	0.020	0.000	0.000	0.000	0.000
81	A	102	ASN	0	-0.073	-0.041	12.880	0.022	0.022	0.000	0.000	0.000	0.000
82	A	103	ILE	0	-0.033	-0.001	12.780	0.016	0.016	0.000	0.000	0.000	0.000
83	A	104	ASP	-1	-0.706	-0.805	14.225	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	105	ALA	0	-0.055	-0.003	15.276	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.032	0.014	16.679	0.027	0.027	0.000	0.000	0.000	0.000
86	A	107	LEU	0	0.028	0.011	18.529	0.003	0.003	0.000	0.000	0.000	0.000
87	A	108	PRO	0	-0.012	-0.012	19.701	0.007	0.007	0.000	0.000	0.000	0.000
88	A	109	THR	0	0.024	0.006	19.016	0.017	0.017	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.010	0.024	13.976	0.011	0.011	0.000	0.000	0.000	0.000
90	A	111	ALA	0	-0.006	-0.006	17.301	0.015	0.015	0.000	0.000	0.000	0.000
91	A	112	ALA	0	-0.029	-0.019	19.874	0.015	0.015	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.021	-0.004	15.358	0.014	0.014	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.006	0.007	14.195	0.018	0.018	0.000	0.000	0.000	0.000
94	A	115	ALA	0	0.007	0.026	17.122	0.013	0.013	0.000	0.000	0.000	0.000
95	A	116	GLY	0	0.023	0.004	20.772	0.010	0.010	0.000	0.000	0.000	0.000
96	A	117	ASN	0	0.047	0.013	23.294	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.001	0.025	18.761	0.007	0.007	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.104	-0.060	22.929	0.002	0.002	0.000	0.000	0.000	0.000
99	A	120	ASP	-1	-0.813	-0.878	26.319	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.036	0.003	23.242	0.002	0.002	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.049	0.017	27.881	0.000	0.000	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.794	-0.906	27.040	0.044	0.044	0.000	0.000	0.000	0.000
103	A	124	VAL	0	-0.038	0.010	25.200	0.004	0.004	0.000	0.000	0.000	0.000
104	A	125	THR	0	-0.050	-0.054	28.629	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	126	GLY	0	0.021	-0.006	28.340	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	127	VAL	0	0.022	0.011	22.431	0.007	0.007	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.806	0.899	23.092	0.002	0.002	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.017	0.010	16.408	0.009	0.009	0.000	0.000	0.000	0.000
109	A	130	LEU	0	-0.030	-0.025	18.296	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.024	-0.037	15.576	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	132	LEU	0	0.032	0.012	12.917	0.018	0.018	0.000	0.000	0.000	0.000
112	A	133	ARG	1	0.753	0.873	8.771	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	134	LEU	0	0.039	0.012	8.603	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	135	PRO	0	0.028	0.047	5.173	0.073	0.073	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.070	0.011	7.578	0.288	0.288	0.000	0.000	0.000	0.000
116	A	137	SER	0	0.028	0.025	8.040	0.201	0.201	0.000	0.000	0.000	0.000
117	A	138	TYR	0	0.031	0.003	9.416	0.171	0.171	0.000	0.000	0.000	0.000
118	A	139	ARG	1	0.835	0.887	11.224	0.443	0.443	0.000	0.000	0.000	0.000
119	A	140	ALA	0	0.004	0.005	13.461	0.082	0.082	0.000	0.000	0.000	0.000
120	A	141	ARG	1	0.803	0.906	12.346	0.494	0.494	0.000	0.000	0.000	0.000
121	A	142	PHE	0	-0.011	0.008	14.040	0.053	0.053	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.864	-0.913	18.569	-0.171	-0.171	0.000	0.000	0.000	0.000
123	A	144	LEU	0	0.011	0.006	18.360	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	145	PRO	0	-0.045	-0.007	21.779	0.015	0.015	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.842	0.947	24.798	0.109	0.109	0.000	0.000	0.000	0.000
126	A	147	HIS	0	-0.045	-0.023	27.657	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	GLY	0	0.041	0.017	26.793	0.000	0.000	0.000	0.000	0.000	0.000
128	A	149	VAL	0	-0.008	0.007	27.135	0.010	0.010	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.041	0.024	28.734	0.009	0.009	0.000	0.000	0.000	0.000
130	A	151	GLY	0	0.078	0.024	30.217	0.007	0.007	0.000	0.000	0.000	0.000
131	A	152	THR	0	-0.013	-0.017	31.404	0.007	0.007	0.000	0.000	0.000	0.000
132	A	153	ARG	1	0.833	0.903	32.514	0.071	0.071	0.000	0.000	0.000	0.000
133	A	154	ALA	0	-0.055	-0.021	34.666	0.005	0.005	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.010	0.015	35.041	0.005	0.005	0.000	0.000	0.000	0.000
135	A	156	THR	0	-0.025	-0.018	37.367	0.004	0.004	0.000	0.000	0.000	0.000
136	A	157	ASP	-1	-0.859	-0.915	39.298	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.001	0.019	38.239	0.003	0.003	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.892	0.945	36.296	0.060	0.060	0.000	0.000	0.000	0.000
139	A	160	ASP	-1	-0.894	-0.930	36.180	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	161	ARG	1	0.821	0.872	37.477	0.046	0.046	0.000	0.000	0.000	0.000
141	A	162	PRO	0	0.008	0.020	36.001	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	163	MET	0	-0.049	0.005	33.470	0.001	0.001	0.000	0.000	0.000	0.000
143	A	164	ILE	0	0.002	-0.004	38.123	0.000	0.000	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.043	0.004	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	166	THR	0	-0.033	-0.032	41.251	0.003	0.003	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.002	0.007	40.912	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.000	0.012	43.775	0.002	0.002	0.000	0.000	0.000	0.000
148	A	169	LYS	1	0.901	0.948	44.849	0.028	0.028	0.000	0.000	0.000	0.000
149	A	170	PRO	0	0.078	0.030	48.998	0.001	0.001	0.000	0.000	0.000	0.000
150	A	171	ASN	0	0.036	0.030	45.268	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	172	VAL	0	0.007	0.007	46.512	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	173	GLY	0	-0.030	-0.020	48.754	0.001	0.001	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.003	0.025	51.173	0.001	0.001	0.000	0.000	0.000	0.000
154	A	175	SER	0	0.030	0.031	52.600	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	176	ALA	0	0.019	-0.004	52.082	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.017	0.006	53.111	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	178	GLU	-1	-0.838	-0.915	55.282	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	179	THR	0	0.003	0.000	48.695	0.000	0.000	0.000	0.000	0.000	0.000
159	A	180	ALA	0	-0.012	-0.004	51.361	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	181	ALA	0	0.012	0.014	52.538	0.000	0.000	0.000	0.000	0.000	0.000
161	A	182	LEU	0	0.043	0.031	50.333	0.000	0.000	0.000	0.000	0.000	0.000
162	A	183	VAL	0	0.016	-0.007	47.749	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	ARG	1	0.812	0.929	50.232	0.028	0.028	0.000	0.000	0.000	0.000
164	A	185	GLU	-1	-0.918	-0.962	52.849	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	186	LEU	0	-0.011	-0.010	47.453	0.000	0.000	0.000	0.000	0.000	0.000
166	A	187	CYS	0	-0.056	-0.025	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	188	GLU	-1	-0.872	-0.923	49.633	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	189	ALA	0	-0.060	-0.017	50.402	0.001	0.001	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.043	0.025	48.863	0.001	0.001	0.000	0.000	0.000	0.000
170	A	191	VAL	0	-0.038	-0.008	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.701	-0.836	40.865	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	193	PHE	0	0.017	-0.011	36.645	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	194	ILE	0	0.007	0.005	41.299	0.003	0.003	0.000	0.000	0.000	0.000
174	A	195	KCX	-1	-0.699	-0.784	36.998	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	196	ASP	-1	-0.710	-0.825	41.216	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	197	ASP	-1	-0.725	-0.846	40.703	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	198	GLU	-1	-0.742	-0.876	37.927	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	199	VAL	0	-0.083	-0.035	39.730	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	CYS	0	-0.098	-0.034	42.734	0.002	0.002	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.058	0.034	41.142	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	202	ASN	0	0.020	-0.008	42.976	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	PRO	0	-0.019	0.015	45.738	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.067	0.011	48.583	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	HIS	0	0.022	0.026	51.220	0.000	0.000	0.000	0.000	0.000	0.000
185	A	206	ALA	0	0.016	0.006	50.203	0.000	0.000	0.000	0.000	0.000	0.000
186	A	207	PRO	0	-0.008	0.028	48.944	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	208	LEU	0	0.042	0.017	42.740	0.000	0.000	0.000	0.000	0.000	0.000
188	A	209	ALA	0	-0.009	-0.023	46.469	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	210	GLU	-1	-0.870	-0.941	48.310	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	211	ARG	1	0.819	0.906	43.731	0.039	0.039	0.000	0.000	0.000	0.000
191	A	212	VAL	0	0.011	0.011	44.371	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	ARG	1	0.935	0.976	47.173	0.036	0.036	0.000	0.000	0.000	0.000
193	A	214	ALA	0	0.021	0.025	50.241	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	VAL	0	0.046	0.017	46.921	0.001	0.001	0.000	0.000	0.000	0.000
195	A	216	MET	0	0.002	0.007	45.468	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	SER	0	-0.043	-0.005	48.617	0.000	0.000	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.868	-0.917	51.733	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	219	VAL	0	0.028	0.034	45.803	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	ARG	1	0.823	0.896	48.403	0.038	0.038	0.000	0.000	0.000	0.000
200	A	221	ARG	1	0.988	0.999	50.133	0.027	0.027	0.000	0.000	0.000	0.000
201	A	222	TYR	0	-0.019	-0.047	48.512	0.001	0.001	0.000	0.000	0.000	0.000
202	A	223	ARG	1	0.908	0.965	46.724	0.042	0.042	0.000	0.000	0.000	0.000
203	A	224	GLU	-1	-1.037	-1.011	49.891	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	225	ARG	1	0.855	0.925	52.894	0.027	0.027	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.006	0.000	50.776	0.001	0.001	0.000	0.000	0.000	0.000
206	A	227	GLY	0	-0.005	0.007	50.055	0.000	0.000	0.000	0.000	0.000	0.000
207	A	228	ARG	1	0.880	0.933	45.248	0.036	0.036	0.000	0.000	0.000	0.000
208	A	229	PRO	0	-0.045	-0.030	42.804	0.001	0.001	0.000	0.000	0.000	0.000
209	A	230	VAL	0	0.018	0.017	43.566	0.000	0.000	0.000	0.000	0.000	0.000
210	A	231	MET	0	-0.011	0.008	35.931	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	232	VAL	0	-0.011	-0.008	41.128	0.002	0.002	0.000	0.000	0.000	0.000
212	A	233	ALA	0	-0.012	-0.006	37.373	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	234	PHE	0	0.023	-0.006	39.172	0.003	0.003	0.000	0.000	0.000	0.000
214	A	235	ASN	0	-0.003	0.013	38.387	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	236	ILE	0	-0.025	-0.018	35.707	0.003	0.003	0.000	0.000	0.000	0.000
216	A	237	THR	0	0.011	-0.026	36.177	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.728	-0.850	37.115	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	239	ASP	-1	-0.794	-0.905	36.894	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.009	0.008	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	241	ASP	-1	-0.832	-0.912	35.804	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	242	ALA	0	-0.013	-0.014	38.433	0.000	0.000	0.000	0.000	0.000	0.000
222	A	243	MET	0	-0.042	-0.004	33.192	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	ARG	1	0.876	0.934	31.648	0.080	0.080	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.867	0.928	37.626	0.046	0.046	0.000	0.000	0.000	0.000
225	A	246	HIS	0	-0.026	-0.021	39.984	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	ALA	0	0.028	0.014	36.945	0.001	0.001	0.000	0.000	0.000	0.000
227	A	248	GLU	-1	-0.882	-0.910	38.921	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	249	LEU	0	-0.049	-0.017	40.940	0.002	0.002	0.000	0.000	0.000	0.000
229	A	250	VAL	0	0.028	0.015	40.296	0.002	0.002	0.000	0.000	0.000	0.000
230	A	251	GLU	-1	-0.823	-0.885	38.822	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	252	ARG	1	0.885	0.933	41.566	0.049	0.049	0.000	0.000	0.000	0.000
232	A	253	GLU	-1	-0.876	-0.930	45.013	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	254	GLY	0	0.012	0.023	44.446	0.002	0.002	0.000	0.000	0.000	0.000
234	A	255	GLY	0	0.035	0.029	42.140	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	SER	0	-0.012	-0.024	38.211	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	257	CYS	0	-0.049	-0.007	36.097	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.001	0.007	34.427	0.004	0.004	0.000	0.000	0.000	0.000
238	A	259	MET	0	-0.003	0.013	34.607	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	260	ALA	0	-0.011	-0.010	32.313	0.002	0.002	0.000	0.000	0.000	0.000
240	A	261	SER	0	-0.016	-0.008	32.865	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	262	ILE	0	0.014	0.001	27.013	0.001	0.001	0.000	0.000	0.000	0.000
242	A	263	ASN	0	-0.028	0.002	28.480	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.023	-0.012	30.158	0.001	0.001	0.000	0.000	0.000	0.000
244	A	265	CYS	0	-0.048	-0.004	31.366	0.001	0.001	0.000	0.000	0.000	0.000
245	A	266	GLY	0	0.043	0.025	28.386	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	PHE	0	0.047	-0.001	22.642	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	268	SER	0	0.014	0.006	25.532	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	269	ALA	0	0.007	0.010	27.050	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	270	ILE	0	0.032	0.012	26.937	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	271	GLN	0	0.023	0.033	21.393	0.004	0.004	0.000	0.000	0.000	0.000
251	A	272	SER	0	-0.049	-0.035	26.021	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.013	0.011	28.970	0.001	0.001	0.000	0.000	0.000	0.000
253	A	274	ARG	1	0.803	0.905	25.594	0.121	0.121	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.899	0.954	25.410	0.130	0.130	0.000	0.000	0.000	0.000
255	A	276	THR	0	-0.042	-0.013	29.091	0.001	0.001	0.000	0.000	0.000	0.000
256	A	277	THR	0	0.009	0.017	32.238	0.006	0.006	0.000	0.000	0.000	0.000
257	A	278	PRO	0	-0.015	-0.019	32.134	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	279	LEU	0	-0.008	0.015	33.819	0.000	0.000	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.030	0.003	31.913	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	281	LEU	0	-0.012	-0.013	28.594	0.005	0.005	0.000	0.000	0.000	0.000
261	A	282	HIS	0	0.006	-0.014	30.208	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	283	ALA	0	0.037	0.014	28.647	0.004	0.004	0.000	0.000	0.000	0.000
263	A	284	HIS	0	0.022	0.035	30.624	0.000	0.000	0.000	0.000	0.000	0.000
264	A	285	ARG	1	0.889	0.934	28.731	0.048	0.048	0.000	0.000	0.000	0.000
265	A	286	ASN	0	0.019	0.004	31.103	0.005	0.005	0.000	0.000	0.000	0.000
266	A	287	GLY	0	0.060	0.026	33.241	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	288	TYR	0	-0.005	-0.025	25.230	0.002	0.002	0.000	0.000	0.000	0.000
268	A	289	GLY	0	-0.014	0.007	30.007	0.003	0.003	0.000	0.000	0.000	0.000
269	A	290	MET	0	-0.002	-0.005	31.946	0.004	0.004	0.000	0.000	0.000	0.000
270	A	291	MET	0	-0.046	-0.008	25.752	0.002	0.002	0.000	0.000	0.000	0.000
271	A	292	SER	0	0.025	0.023	27.347	0.001	0.001	0.000	0.000	0.000	0.000
272	A	293	ARG	1	0.958	0.986	28.862	0.017	0.017	0.000	0.000	0.000	0.000
273	A	294	ASP	-1	-0.834	-0.891	31.373	0.007	0.007	0.000	0.000	0.000	0.000
274	A	295	PRO	0	0.018	-0.004	28.676	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	296	ALA	0	-0.018	-0.001	27.393	0.003	0.003	0.000	0.000	0.000	0.000
276	A	297	LEU	0	0.008	-0.008	27.265	0.003	0.003	0.000	0.000	0.000	0.000
277	A	298	GLY	0	0.037	0.034	26.016	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	299	MET	0	-0.032	-0.006	21.217	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	300	SER	0	0.023	0.020	21.439	0.000	0.000	0.000	0.000	0.000	0.000
280	A	301	PHE	0	-0.021	-0.012	22.071	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	302	GLN	0	0.028	0.030	15.432	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	303	ALA	0	0.060	0.041	17.497	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	304	TYR	0	-0.014	-0.047	18.524	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	305	GLN	0	-0.033	-0.014	18.699	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	306	THR	0	-0.003	0.006	14.628	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	307	LEU	0	0.009	0.001	17.096	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	308	TRP	0	0.026	0.003	19.128	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	309	ARG	1	0.817	0.912	19.146	0.183	0.183	0.000	0.000	0.000	0.000
289	A	310	LEU	0	-0.015	0.011	15.320	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	311	SER	0	-0.043	-0.038	19.358	0.003	0.003	0.000	0.000	0.000	0.000
291	A	312	GLY	0	0.036	0.008	22.442	0.010	0.010	0.000	0.000	0.000	0.000
292	A	313	VAL	0	-0.055	-0.023	24.006	0.010	0.010	0.000	0.000	0.000	0.000
293	A	314	ASP	-1	-0.671	-0.826	25.362	-0.125	-0.125	0.000	0.000	0.000	0.000
294	A	315	HIS	0	0.000	0.007	27.846	0.004	0.004	0.000	0.000	0.000	0.000
295	A	316	MET	0	0.003	0.013	24.438	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	317	HIS	0	-0.024	0.007	28.259	0.005	0.005	0.000	0.000	0.000	0.000
297	A	318	VAL	0	-0.037	-0.018	27.737	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	319	HIS	0	-0.024	-0.002	30.276	0.003	0.003	0.000	0.000	0.000	0.000
299	A	320	GLY	0	0.054	0.026	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	321	LEU	0	-0.033	-0.011	33.131	0.003	0.003	0.000	0.000	0.000	0.000
301	A	322	ALA	0	-0.004	-0.004	36.637	0.000	0.000	0.000	0.000	0.000	0.000
302	A	323	GLY	0	0.010	0.033	38.387	0.000	0.000	0.000	0.000	0.000	0.000
303	A	324	LYS	1	0.864	0.907	39.633	0.022	0.022	0.000	0.000	0.000	0.000
304	A	325	PHE	0	0.002	0.013	36.857	0.002	0.002	0.000	0.000	0.000	0.000
305	A	326	ALA	0	-0.028	-0.023	36.357	0.001	0.001	0.000	0.000	0.000	0.000
306	A	327	GLN	0	0.008	0.019	31.794	0.003	0.003	0.000	0.000	0.000	0.000
307	A	328	SER	0	0.045	0.021	31.657	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	329	ASP	-1	-0.696	-0.850	32.645	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	330	ALA	0	-0.032	-0.012	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	331	GLU	-1	-0.750	-0.829	27.579	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	332	VAL	0	-0.013	0.007	27.988	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	333	ILE	0	-0.013	-0.018	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	334	GLU	-1	-0.836	-0.895	22.266	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	335	SER	0	0.019	0.003	24.070	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	336	ALA	0	0.027	0.009	25.039	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	337	ARG	1	0.867	0.924	23.363	0.031	0.031	0.000	0.000	0.000	0.000
317	A	338	ASP	-1	-0.714	-0.836	20.569	-0.090	-0.090	0.000	0.000	0.000	0.000
318	A	339	CYS	0	-0.078	-0.021	20.864	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	340	ALA	0	0.018	0.022	22.769	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	341	THR	0	-0.060	-0.022	16.705	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	342	PRO	0	0.016	0.009	15.922	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	343	LEU	0	0.005	0.008	14.413	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	344	ALA	0	-0.001	0.003	10.335	-0.056	-0.056	0.000	0.000	0.000	0.000
324	A	345	ALA	0	-0.012	-0.029	10.513	0.073	0.073	0.000	0.000	0.000	0.000
325	A	346	GLY	0	-0.012	-0.013	12.241	-0.058	-0.058	0.000	0.000	0.000	0.000
326	A	347	CYS	0	-0.036	0.054	13.422	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	348	ASP	-1	-0.879	-0.918	16.230	-0.153	-0.153	0.000	0.000	0.000	0.000
328	A	349	ASP	-1	-0.761	-0.848	17.288	-0.270	-0.270	0.000	0.000	0.000	0.000
329	A	350	ALA	0	0.039	0.033	20.377	0.006	0.006	0.000	0.000	0.000	0.000
330	A	351	VAL	0	-0.010	0.005	22.250	0.004	0.004	0.000	0.000	0.000	0.000
331	A	352	LEU	0	-0.021	-0.009	25.147	0.005	0.005	0.000	0.000	0.000	0.000
332	A	353	PRO	0	-0.016	0.005	27.501	0.001	0.001	0.000	0.000	0.000	0.000
333	A	354	ALA	0	0.006	-0.010	29.355	0.003	0.003	0.000	0.000	0.000	0.000
334	A	355	PHE	0	0.029	0.007	30.830	0.001	0.001	0.000	0.000	0.000	0.000
335	A	356	SER	0	-0.025	-0.027	34.654	0.000	0.000	0.000	0.000	0.000	0.000
336	A	357	SER	0	0.005	-0.001	37.314	0.002	0.002	0.000	0.000	0.000	0.000
337	A	358	GLY	0	0.048	0.012	40.045	0.001	0.001	0.000	0.000	0.000	0.000
338	A	359	GLN	0	-0.024	0.027	38.577	0.000	0.000	0.000	0.000	0.000	0.000
339	A	360	TRP	0	0.035	0.012	41.818	0.000	0.000	0.000	0.000	0.000	0.000
340	A	361	ALA	0	0.061	0.034	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	362	GLY	0	0.002	-0.011	43.956	0.000	0.000	0.000	0.000	0.000	0.000
342	A	363	THR	0	-0.020	-0.014	39.609	0.001	0.001	0.000	0.000	0.000	0.000
343	A	364	VAL	0	0.005	0.012	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	365	GLN	0	0.048	0.027	38.321	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	366	ALA	0	0.028	0.016	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	367	THR	0	0.023	0.006	34.267	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	368	PHE	0	0.008	0.004	33.441	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	369	ASP	-1	-0.808	-0.877	33.157	-0.028	-0.028	0.000	0.000	0.000	0.000
349	A	370	ALA	0	-0.042	-0.018	30.591	0.000	0.000	0.000	0.000	0.000	0.000
350	A	371	VAL	0	-0.011	0.002	28.749	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	372	ARG	1	0.861	0.941	28.325	0.027	0.027	0.000	0.000	0.000	0.000
352	A	373	SER	0	0.016	0.004	29.026	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	374	THR	0	0.015	-0.006	31.476	0.003	0.003	0.000	0.000	0.000	0.000
354	A	375	ASP	-1	-0.807	-0.870	29.293	-0.078	-0.078	0.000	0.000	0.000	0.000
355	A	376	LEU	0	-0.030	-0.026	30.132	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	377	LEU	0	-0.011	0.003	32.508	0.002	0.002	0.000	0.000	0.000	0.000
357	A	378	PHE	0	-0.007	-0.014	35.027	0.001	0.001	0.000	0.000	0.000	0.000
358	A	379	MET	0	-0.019	0.016	37.040	0.001	0.001	0.000	0.000	0.000	0.000
359	A	380	SER	0	-0.014	-0.010	39.615	0.002	0.002	0.000	0.000	0.000	0.000
360	A	381	GLY	0	0.061	0.036	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	382	GLY	0	0.024	0.013	45.613	0.001	0.001	0.000	0.000	0.000	0.000
362	A	383	GLY	0	0.005	-0.015	46.453	0.001	0.001	0.000	0.000	0.000	0.000
363	A	384	ILE	0	-0.032	-0.002	44.875	0.000	0.000	0.000	0.000	0.000	0.000
364	A	385	LEU	0	0.011	-0.020	48.637	0.001	0.001	0.000	0.000	0.000	0.000
365	A	386	ALA	0	0.002	0.016	51.018	0.001	0.001	0.000	0.000	0.000	0.000
366	A	387	HIS	0	-0.028	0.017	51.696	0.001	0.001	0.000	0.000	0.000	0.000
367	A	388	PRO	0	-0.020	-0.005	53.658	0.000	0.000	0.000	0.000	0.000	0.000
368	A	389	ASP	-1	-0.819	-0.889	56.526	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	390	GLY	0	0.023	0.029	56.352	0.000	0.000	0.000	0.000	0.000	0.000
370	A	391	PRO	0	0.058	0.012	51.989	0.000	0.000	0.000	0.000	0.000	0.000
371	A	392	ALA	0	0.049	0.031	51.429	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	393	ALA	0	0.019	0.017	52.056	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	394	GLY	0	0.024	0.007	50.736	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	VAL	0	0.009	0.017	46.504	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	396	THR	0	0.001	0.013	47.465	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	397	SER	0	-0.067	-0.040	48.900	0.000	0.000	0.000	0.000	0.000	0.000
377	A	398	VAL	0	0.006	-0.002	43.088	0.000	0.000	0.000	0.000	0.000	0.000
378	A	399	ARG	1	0.832	0.900	43.701	0.035	0.035	0.000	0.000	0.000	0.000
379	A	400	GLN	0	0.009	-0.014	45.144	0.000	0.000	0.000	0.000	0.000	0.000
380	A	401	ALA	0	-0.005	0.000	44.028	0.001	0.001	0.000	0.000	0.000	0.000
381	A	402	TRP	0	0.012	0.000	36.202	0.000	0.000	0.000	0.000	0.000	0.000
382	A	403	ALA	0	0.025	0.019	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	404	ALA	0	-0.013	0.000	43.892	0.000	0.000	0.000	0.000	0.000	0.000
384	A	405	VAL	0	-0.022	-0.001	39.094	0.001	0.001	0.000	0.000	0.000	0.000
385	A	406	GLN	0	-0.006	0.002	38.136	0.000	0.000	0.000	0.000	0.000	0.000
386	A	407	ALA	0	0.002	0.015	40.084	0.000	0.000	0.000	0.000	0.000	0.000
387	A	408	GLY	0	-0.003	0.012	41.436	0.001	0.001	0.000	0.000	0.000	0.000
388	A	409	THR	0	-0.043	-0.013	42.295	0.003	0.003	0.000	0.000	0.000	0.000
389	A	410	PRO	0	0.012	0.007	45.072	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	411	LEU	0	0.043	0.011	43.968	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	PRO	0	0.009	0.001	47.263	0.000	0.000	0.000	0.000	0.000	0.000
392	A	413	VAL	0	0.015	0.020	49.627	0.001	0.001	0.000	0.000	0.000	0.000
393	A	414	TYR	0	0.002	-0.024	48.403	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	ALA	0	0.026	0.014	50.601	0.000	0.000	0.000	0.000	0.000	0.000
395	A	416	GLU	-1	-0.809	-0.871	52.585	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	417	HIS	0	-0.025	-0.005	52.389	0.000	0.000	0.000	0.000	0.000	0.000
397	A	418	MET	0	-0.059	-0.006	50.971	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	419	PRO	0	-0.004	-0.003	53.946	0.000	0.000	0.000	0.000	0.000	0.000
399	A	420	GLU	-1	-0.745	-0.857	52.777	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	421	LEU	0	0.032	0.011	47.999	0.000	0.000	0.000	0.000	0.000	0.000
401	A	422	ARG	1	0.863	0.931	51.424	0.015	0.015	0.000	0.000	0.000	0.000
402	A	423	ARG	1	0.882	0.943	54.127	0.016	0.016	0.000	0.000	0.000	0.000
403	A	424	ALA	0	0.054	0.031	50.282	0.000	0.000	0.000	0.000	0.000	0.000
404	A	425	LEU	0	-0.044	-0.022	48.037	0.000	0.000	0.000	0.000	0.000	0.000
405	A	426	ALA	0	0.008	0.020	51.562	0.001	0.001	0.000	0.000	0.000	0.000
406	A	427	PHE	0	-0.048	-0.014	53.287	0.001	0.001	0.000	0.000	0.000	0.000
407	A	428	PHE	0	-0.001	-0.007	49.507	0.000	0.000	0.000	0.000	0.000	0.000
408	A	429	NME	0	-0.031	0.008	50.674	0.000	0.000	0.000	0.000	0.000	0.000
409	A	433	SO4	-2	-1.634	-1.747	43.657	-0.050	-0.050	0.000	0.000	0.000	0.000
410	A	434	SO4	-2	-1.687	-1.814	44.929	-0.075	-0.075	0.000	0.000	0.000	0.000
411	A	435	SO4	-2	-1.810	-1.905	29.163	0.133	0.133	0.000	0.000	0.000	0.000
412	A	436	GOL	0	-0.001	0.038	23.598	0.012	0.012	0.000	0.000	0.000	0.000
413	A	437	GOL	0	-0.034	-0.028	45.994	0.000	0.000	0.000	0.000	0.000	0.000
414	A	438	GOL	0	-0.054	0.029	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	439	GOL	0	-0.015	0.031	43.675	0.000	0.000	0.000	0.000	0.000	0.000
416	A	440	GOL	0	0.026	0.033	29.738	0.000	0.000	0.000	0.000	0.000	0.000
417	A	441	HOH	0	0.009	0.002	38.700	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	442	HOH	0	-0.022	-0.014	32.391	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	443	HOH	0	0.008	0.004	16.925	0.004	0.004	0.000	0.000	0.000	0.000
420	A	444	HOH	0	-0.004	-0.019	28.382	0.002	0.002	0.000	0.000	0.000	0.000
421	A	445	HOH	0	-0.010	-0.008	22.396	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	446	HOH	0	-0.008	-0.012	18.359	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	447	HOH	0	-0.058	-0.040	18.690	0.002	0.002	0.000	0.000	0.000	0.000
424	A	448	HOH	0	-0.032	-0.030	25.839	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	449	HOH	0	0.008	-0.004	13.824	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	450	HOH	0	-0.009	-0.013	45.570	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	451	HOH	0	-0.073	-0.058	26.604	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	452	HOH	0	-0.007	-0.021	23.254	0.003	0.003	0.000	0.000	0.000	0.000
429	A	453	HOH	0	-0.038	-0.037	41.162	0.001	0.001	0.000	0.000	0.000	0.000
430	A	454	HOH	0	-0.005	-0.013	20.436	-0.009	-0.009	0.000	0.000	0.000	0.000
431	A	455	HOH	0	-0.010	-0.013	29.384	0.000	0.000	0.000	0.000	0.000	0.000
432	A	456	HOH	0	-0.059	-0.042	39.463	0.000	0.000	0.000	0.000	0.000	0.000
433	A	457	HOH	0	0.008	0.000	29.575	0.000	0.000	0.000	0.000	0.000	0.000
434	A	458	HOH	0	-0.013	-0.015	27.352	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	459	HOH	0	0.006	-0.003	48.186	0.000	0.000	0.000	0.000	0.000	0.000
436	A	460	HOH	0	-0.037	-0.036	43.185	0.000	0.000	0.000	0.000	0.000	0.000
437	A	461	HOH	0	-0.029	-0.029	15.744	0.004	0.004	0.000	0.000	0.000	0.000
438	A	462	HOH	0	-0.005	-0.018	36.038	0.000	0.000	0.000	0.000	0.000	0.000
439	A	463	HOH	0	-0.057	-0.039	41.486	0.000	0.000	0.000	0.000	0.000	0.000
440	A	464	HOH	0	-0.013	-0.011	49.568	0.001	0.001	0.000	0.000	0.000	0.000
441	A	465	HOH	0	-0.010	-0.010	47.852	0.000	0.000	0.000	0.000	0.000	0.000
442	A	466	HOH	0	-0.001	-0.002	27.515	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	467	HOH	0	-0.012	-0.008	29.740	0.001	0.001	0.000	0.000	0.000	0.000
444	A	468	HOH	0	-0.003	-0.006	49.650	0.000	0.000	0.000	0.000	0.000	0.000
445	A	469	HOH	0	0.000	-0.001	43.173	0.000	0.000	0.000	0.000	0.000	0.000
446	A	470	HOH	0	-0.011	-0.012	26.471	0.000	0.000	0.000	0.000	0.000	0.000
447	A	471	HOH	0	0.004	-0.009	37.877	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	472	HOH	0	-0.022	-0.032	42.171	0.000	0.000	0.000	0.000	0.000	0.000
449	A	473	HOH	0	-0.001	-0.006	45.847	0.001	0.001	0.000	0.000	0.000	0.000
450	A	474	HOH	0	0.004	-0.006	18.042	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	475	HOH	0	-0.002	-0.016	44.420	0.000	0.000	0.000	0.000	0.000	0.000
452	A	476	HOH	0	0.066	0.034	33.406	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	477	HOH	0	0.028	0.012	48.264	0.000	0.000	0.000	0.000	0.000	0.000
454	A	478	HOH	0	-0.043	-0.038	29.623	0.001	0.001	0.000	0.000	0.000	0.000
455	A	479	HOH	0	-0.026	-0.020	43.688	0.001	0.001	0.000	0.000	0.000	0.000
456	A	480	HOH	0	-0.013	-0.024	29.057	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	482	HOH	0	-0.021	-0.016	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	483	HOH	0	0.012	0.011	42.739	0.000	0.000	0.000	0.000	0.000	0.000
459	A	484	HOH	0	0.009	0.012	40.767	0.000	0.000	0.000	0.000	0.000	0.000
460	A	485	HOH	0	-0.030	-0.030	31.185	0.002	0.002	0.000	0.000	0.000	0.000
461	A	486	HOH	0	-0.017	-0.015	17.710	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	487	HOH	0	-0.063	-0.041	41.631	0.001	0.001	0.000	0.000	0.000	0.000
463	A	488	HOH	0	0.023	0.017	6.862	0.008	0.008	0.000	0.000	0.000	0.000
464	A	489	HOH	0	-0.011	-0.006	44.120	0.000	0.000	0.000	0.000	0.000	0.000
465	A	490	HOH	0	-0.093	-0.080	40.012	0.000	0.000	0.000	0.000	0.000	0.000
466	A	491	HOH	0	-0.051	-0.037	22.370	0.001	0.001	0.000	0.000	0.000	0.000
467	A	493	HOH	0	-0.030	-0.023	54.322	0.000	0.000	0.000	0.000	0.000	0.000
468	A	494	HOH	0	-0.019	-0.025	12.183	-0.022	-0.022	0.000	0.000	0.000	0.000
469	A	495	HOH	0	-0.032	-0.025	33.947	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	496	HOH	0	-0.012	-0.011	20.806	0.004	0.004	0.000	0.000	0.000	0.000
471	A	497	HOH	0	-0.031	-0.021	19.339	0.011	0.011	0.000	0.000	0.000	0.000
472	A	498	HOH	0	-0.026	-0.018	29.988	0.000	0.000	0.000	0.000	0.000	0.000
473	A	499	HOH	0	-0.036	-0.021	43.011	0.001	0.001	0.000	0.000	0.000	0.000
474	A	500	HOH	0	-0.022	-0.017	51.008	0.000	0.000	0.000	0.000	0.000	0.000
475	A	501	HOH	0	-0.020	-0.013	28.914	0.000	0.000	0.000	0.000	0.000	0.000
476	A	502	HOH	0	-0.056	-0.053	18.629	0.004	0.004	0.000	0.000	0.000	0.000
477	A	503	HOH	0	0.021	0.000	40.795	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	504	HOH	0	-0.035	-0.025	42.708	0.001	0.001	0.000	0.000	0.000	0.000
479	A	505	HOH	0	0.018	0.014	56.367	0.000	0.000	0.000	0.000	0.000	0.000
480	A	506	HOH	0	0.054	0.042	25.540	0.001	0.001	0.000	0.000	0.000	0.000
481	A	507	HOH	0	-0.017	-0.023	45.299	0.001	0.001	0.000	0.000	0.000	0.000
482	A	508	HOH	0	0.008	0.005	41.246	0.000	0.000	0.000	0.000	0.000	0.000
483	A	509	HOH	0	-0.034	-0.028	43.717	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	510	HOH	0	-0.003	0.006	43.754	0.001	0.001	0.000	0.000	0.000	0.000
485	A	511	HOH	0	-0.005	-0.002	27.045	0.003	0.003	0.000	0.000	0.000	0.000
486	A	513	HOH	0	-0.010	-0.008	31.860	0.001	0.001	0.000	0.000	0.000	0.000
487	A	514	HOH	0	-0.030	-0.035	21.882	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	515	HOH	0	0.004	0.007	54.609	0.000	0.000	0.000	0.000	0.000	0.000
489	A	516	HOH	0	-0.034	-0.042	36.280	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	517	HOH	0	0.021	0.029	4.794	0.096	0.107	-0.001	-0.001	-0.010	0.000
491	A	518	HOH	0	-0.078	-0.052	20.201	0.000	0.000	0.000	0.000	0.000	0.000
492	A	519	HOH	0	0.008	-0.001	25.634	0.000	0.000	0.000	0.000	0.000	0.000
493	A	520	HOH	0	-0.009	-0.007	24.569	0.003	0.003	0.000	0.000	0.000	0.000
494	A	521	HOH	0	0.010	0.007	22.723	-0.004	-0.004	0.000	0.000	0.000	0.000
495	A	522	HOH	0	-0.040	-0.026	28.187	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	523	HOH	0	-0.009	0.002	8.684	0.010	0.010	0.000	0.000	0.000	0.000
497	A	524	HOH	0	-0.037	-0.024	14.233	0.011	0.011	0.000	0.000	0.000	0.000
498	A	525	HOH	0	-0.016	-0.020	39.720	0.000	0.000	0.000	0.000	0.000	0.000
499	A	526	HOH	0	-0.076	-0.054	53.861	0.000	0.000	0.000	0.000	0.000	0.000
500	A	527	HOH	0	-0.041	-0.026	43.348	0.000	0.000	0.000	0.000	0.000	0.000
501	A	528	HOH	0	-0.045	-0.028	40.174	0.000	0.000	0.000	0.000	0.000	0.000
502	A	529	HOH	0	-0.006	-0.002	41.465	0.000	0.000	0.000	0.000	0.000	0.000
503	A	530	HOH	0	0.022	-0.007	42.762	0.000	0.000	0.000	0.000	0.000	0.000
504	A	532	HOH	0	-0.032	-0.032	26.471	0.000	0.000	0.000	0.000	0.000	0.000
505	A	534	HOH	0	-0.021	-0.011	19.862	0.006	0.006	0.000	0.000	0.000	0.000
506	A	535	HOH	0	-0.022	-0.027	45.047	0.001	0.001	0.000	0.000	0.000	0.000
507	A	536	HOH	0	-0.004	-0.025	30.916	0.001	0.001	0.000	0.000	0.000	0.000
508	A	537	HOH	0	0.038	0.022	36.475	0.000	0.000	0.000	0.000	0.000	0.000
509	A	538	HOH	0	0.038	0.009	47.385	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	539	HOH	0	-0.009	-0.018	22.843	0.006	0.006	0.000	0.000	0.000	0.000
511	A	540	HOH	0	-0.009	-0.004	47.578	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	541	HOH	0	-0.017	-0.021	56.513	0.000	0.000	0.000	0.000	0.000	0.000
513	A	543	HOH	0	-0.040	-0.044	57.122	0.000	0.000	0.000	0.000	0.000	0.000
514	A	544	HOH	0	0.012	-0.003	25.585	0.002	0.002	0.000	0.000	0.000	0.000
515	A	545	HOH	0	0.017	0.008	17.992	-0.012	-0.012	0.000	0.000	0.000	0.000
516	A	546	HOH	0	-0.037	-0.025	42.404	0.001	0.001	0.000	0.000	0.000	0.000
517	A	547	HOH	0	0.030	0.031	41.405	0.000	0.000	0.000	0.000	0.000	0.000
518	A	548	HOH	0	-0.002	0.008	39.338	0.001	0.001	0.000	0.000	0.000	0.000
519	A	549	HOH	0	-0.052	-0.035	34.028	0.000	0.000	0.000	0.000	0.000	0.000
520	A	551	HOH	0	-0.002	-0.010	7.478	0.180	0.180	0.000	0.000	0.000	0.000
521	A	552	HOH	0	-0.083	-0.051	31.846	0.000	0.000	0.000	0.000	0.000	0.000
522	A	553	HOH	0	-0.039	-0.021	13.978	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	554	HOH	0	-0.006	-0.017	34.142	0.000	0.000	0.000	0.000	0.000	0.000
524	A	555	HOH	0	-0.026	-0.023	55.275	0.000	0.000	0.000	0.000	0.000	0.000
525	A	556	HOH	0	-0.004	-0.009	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	557	HOH	0	-0.040	-0.032	22.488	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	558	HOH	0	-0.017	-0.020	18.876	0.007	0.007	0.000	0.000	0.000	0.000
528	A	559	HOH	0	0.022	0.026	22.711	0.002	0.002	0.000	0.000	0.000	0.000
529	A	560	HOH	0	0.035	0.032	48.777	0.000	0.000	0.000	0.000	0.000	0.000
530	A	561	HOH	0	-0.024	-0.012	26.697	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	562	HOH	0	0.037	0.021	51.819	0.000	0.000	0.000	0.000	0.000	0.000
532	A	564	HOH	0	-0.055	-0.034	51.135	0.000	0.000	0.000	0.000	0.000	0.000
533	A	565	HOH	0	-0.018	-0.030	9.160	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	566	HOH	0	-0.049	-0.037	33.681	0.000	0.000	0.000	0.000	0.000	0.000
535	A	567	HOH	0	-0.031	-0.020	33.118	0.002	0.002	0.000	0.000	0.000	0.000
536	A	568	HOH	0	-0.026	-0.032	37.613	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	569	HOH	0	0.051	0.028	32.489	0.001	0.001	0.000	0.000	0.000	0.000
538	A	570	HOH	0	-0.044	-0.032	33.866	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	571	HOH	0	-0.037	-0.015	33.845	0.001	0.001	0.000	0.000	0.000	0.000
540	A	572	HOH	0	-0.029	-0.018	56.714	0.000	0.000	0.000	0.000	0.000	0.000
541	A	573	HOH	0	0.010	-0.001	10.008	0.085	0.085	0.000	0.000	0.000	0.000
542	A	574	HOH	0	0.010	0.013	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	575	HOH	0	-0.020	-0.037	40.701	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	576	HOH	0	-0.042	-0.024	25.423	0.001	0.001	0.000	0.000	0.000	0.000
545	A	577	HOH	0	-0.017	-0.019	36.162	0.000	0.000	0.000	0.000	0.000	0.000
546	A	578	HOH	0	-0.055	-0.041	37.199	0.000	0.000	0.000	0.000	0.000	0.000
547	A	579	HOH	0	0.011	0.010	29.841	0.000	0.000	0.000	0.000	0.000	0.000
548	A	580	HOH	0	0.039	0.021	28.297	0.000	0.000	0.000	0.000	0.000	0.000
549	A	581	HOH	0	-0.036	-0.033	35.852	0.001	0.001	0.000	0.000	0.000	0.000
550	A	583	HOH	0	-0.041	-0.030	19.029	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	584	HOH	0	-0.023	-0.025	58.318	0.000	0.000	0.000	0.000	0.000	0.000
552	A	586	HOH	0	-0.010	-0.009	17.492	0.008	0.008	0.000	0.000	0.000	0.000
553	A	587	HOH	0	-0.040	-0.030	13.286	0.005	0.005	0.000	0.000	0.000	0.000
554	A	588	HOH	0	-0.057	-0.045	54.896	0.000	0.000	0.000	0.000	0.000	0.000
555	A	589	HOH	0	-0.068	-0.071	43.621	0.000	0.000	0.000	0.000	0.000	0.000
556	A	591	HOH	0	0.022	0.002	35.715	0.001	0.001	0.000	0.000	0.000	0.000
557	A	592	HOH	0	-0.020	-0.015	18.109	0.005	0.005	0.000	0.000	0.000	0.000
558	A	593	HOH	0	-0.012	-0.010	36.744	0.001	0.001	0.000	0.000	0.000	0.000
559	A	594	HOH	0	-0.038	-0.032	44.850	0.000	0.000	0.000	0.000	0.000	0.000
560	A	595	HOH	0	-0.049	-0.054	41.022	0.000	0.000	0.000	0.000	0.000	0.000
561	A	596	HOH	0	-0.053	-0.040	16.402	0.001	0.001	0.000	0.000	0.000	0.000
562	A	597	HOH	0	-0.030	-0.026	52.992	0.000	0.000	0.000	0.000	0.000	0.000
563	A	598	HOH	0	0.001	0.001	37.976	0.000	0.000	0.000	0.000	0.000	0.000
564	A	599	HOH	0	-0.017	-0.009	32.864	0.001	0.001	0.000	0.000	0.000	0.000
565	A	600	HOH	0	-0.024	-0.014	21.257	0.001	0.001	0.000	0.000	0.000	0.000
566	A	601	HOH	0	-0.038	-0.020	37.028	0.000	0.000	0.000	0.000	0.000	0.000
567	A	602	HOH	0	-0.039	-0.032	55.555	0.000	0.000	0.000	0.000	0.000	0.000
568	A	603	HOH	0	-0.050	-0.040	32.315	0.000	0.000	0.000	0.000	0.000	0.000
569	A	605	HOH	0	-0.054	-0.035	24.783	0.005	0.005	0.000	0.000	0.000	0.000
570	A	606	HOH	0	-0.007	-0.009	27.022	0.003	0.003	0.000	0.000	0.000	0.000
571	A	607	HOH	0	-0.042	-0.033	34.683	0.000	0.000	0.000	0.000	0.000	0.000
572	A	610	HOH	0	-0.008	-0.012	56.658	0.000	0.000	0.000	0.000	0.000	0.000
573	A	611	HOH	0	-0.010	-0.004	10.428	0.035	0.035	0.000	0.000	0.000	0.000
574	A	612	HOH	0	-0.055	-0.037	55.477	0.000	0.000	0.000	0.000	0.000	0.000
575	A	613	HOH	0	-0.039	-0.030	35.961	0.001	0.001	0.000	0.000	0.000	0.000
576	A	614	HOH	0	-0.048	-0.031	36.927	0.001	0.001	0.000	0.000	0.000	0.000
577	A	617	HOH	0	0.023	0.024	8.873	-0.032	-0.032	0.000	0.000	0.000	0.000
578	A	618	HOH	0	-0.040	-0.034	52.390	0.000	0.000	0.000	0.000	0.000	0.000
579	A	619	HOH	0	-0.028	-0.027	50.329	0.000	0.000	0.000	0.000	0.000	0.000
580	A	620	HOH	0	-0.050	-0.027	47.329	0.001	0.001	0.000	0.000	0.000	0.000
581	A	621	HOH	0	-0.032	-0.022	53.625	0.000	0.000	0.000	0.000	0.000	0.000
582	A	622	HOH	0	0.034	0.041	52.065	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	623	HOH	0	-0.067	-0.045	59.598	0.000	0.000	0.000	0.000	0.000	0.000
584	A	624	HOH	0	-0.029	-0.022	54.077	0.000	0.000	0.000	0.000	0.000	0.000
585	A	625	HOH	0	-0.032	-0.020	54.342	0.000	0.000	0.000	0.000	0.000	0.000
586	A	626	HOH	0	-0.051	-0.035	56.025	0.000	0.000	0.000	0.000	0.000	0.000
587	A	627	HOH	0	-0.034	-0.018	39.853	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	628	HOH	0	-0.038	-0.026	56.251	0.000	0.000	0.000	0.000	0.000	0.000
589	A	629	HOH	0	-0.019	-0.027	16.080	0.012	0.012	0.000	0.000	0.000	0.000
590	A	631	HOH	0	-0.049	-0.033	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	632	HOH	0	-0.043	-0.029	24.748	0.001	0.001	0.000	0.000	0.000	0.000
592	A	633	HOH	0	-0.066	-0.037	24.148	-0.002	-0.002	0.000	0.000	0.000	0.000
593	A	634	HOH	0	0.027	0.027	44.741	0.000	0.000	0.000	0.000	0.000	0.000
594	A	635	HOH	0	-0.030	-0.014	40.766	0.001	0.001	0.000	0.000	0.000	0.000
595	A	636	HOH	0	-0.041	-0.043	15.115	-0.013	-0.013	0.000	0.000	0.000	0.000
596	A	637	HOH	0	-0.034	-0.014	19.793	0.007	0.007	0.000	0.000	0.000	0.000
597	A	638	HOH	0	-0.023	-0.025	56.954	0.000	0.000	0.000	0.000	0.000	0.000
598	A	639	HOH	0	-0.051	-0.033	57.929	0.000	0.000	0.000	0.000	0.000	0.000
599	A	640	HOH	0	-0.036	-0.032	46.130	0.000	0.000	0.000	0.000	0.000	0.000
600	A	641	HOH	0	-0.030	-0.019	38.797	0.000	0.000	0.000	0.000	0.000	0.000
601	A	642	HOH	0	-0.053	-0.040	54.176	0.000	0.000	0.000	0.000	0.000	0.000
602	A	643	HOH	0	-0.116	-0.100	38.353	0.000	0.000	0.000	0.000	0.000	0.000
603	A	644	HOH	0	-0.007	-0.004	37.997	0.000	0.000	0.000	0.000	0.000	0.000
604	A	645	HOH	0	-0.052	-0.024	20.049	0.004	0.004	0.000	0.000	0.000	0.000
605	A	646	HOH	0	-0.036	-0.026	29.728	0.000	0.000	0.000	0.000	0.000	0.000
606	A	650	HOH	0	-0.014	-0.020	41.024	0.001	0.001	0.000	0.000	0.000	0.000
607	A	655	HOH	0	-0.001	-0.018	38.977	0.000	0.000	0.000	0.000	0.000	0.000
608	A	662	HOH	0	-0.015	-0.040	25.293	0.000	0.000	0.000	0.000	0.000	0.000
609	A	665	HOH	0	-0.042	-0.030	55.201	0.000	0.000	0.000	0.000	0.000	0.000
610	A	667	HOH	0	0.019	0.020	48.508	0.000	0.000	0.000	0.000	0.000	0.000
611	A	674	HOH	0	-0.017	-0.017	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	675	HOH	0	-0.070	-0.095	13.364	0.026	0.026	0.000	0.000	0.000	0.000
613	A	677	HOH	0	0.015	0.013	58.515	0.000	0.000	0.000	0.000	0.000	0.000
614	A	682	HOH	0	-0.039	-0.036	39.816	0.000	0.000	0.000	0.000	0.000	0.000
615	A	689	HOH	0	0.000	-0.014	42.946	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	690	HOH	0	-0.040	-0.038	8.015	-0.039	-0.039	0.000	0.000	0.000	0.000
617	A	692	HOH	0	-0.009	-0.002	28.799	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	695	HOH	0	-0.043	-0.022	43.893	0.000	0.000	0.000	0.000	0.000	0.000
619	A	697	HOH	0	0.025	0.015	31.021	-0.002	-0.002	0.000	0.000	0.000	0.000
620	A	699	HOH	0	-0.022	-0.016	37.487	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	700	HOH	0	-0.036	-0.023	18.423	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	702	HOH	0	-0.030	-0.023	37.372	-0.001	-0.001	0.000	0.000	0.000	0.000
623	A	704	HOH	0	-0.004	-0.037	34.067	0.000	0.000	0.000	0.000	0.000	0.000
624	A	706	HOH	0	-0.001	-0.014	38.408	0.000	0.000	0.000	0.000	0.000	0.000
625	A	707	HOH	0	-0.014	0.000	7.603	0.067	0.067	0.000	0.000	0.000	0.000
626	A	708	HOH	0	0.011	0.016	27.666	-0.002	-0.002	0.000	0.000	0.000	0.000
627	A	709	HOH	0	-0.032	-0.032	25.275	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	710	HOH	0	-0.068	-0.077	53.427	0.000	0.000	0.000	0.000	0.000	0.000
629	A	712	HOH	0	-0.059	-0.057	39.776	0.000	0.000	0.000	0.000	0.000	0.000
630	A	713	HOH	0	0.033	0.027	48.739	0.000	0.000	0.000	0.000	0.000	0.000
631	A	715	HOH	0	-0.031	-0.016	41.221	0.001	0.001	0.000	0.000	0.000	0.000
632	A	717	HOH	0	0.024	0.020	13.683	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE)