FMO DATABASE

FMODB ID: P7M5K

Calculation Name: 3KDA-A-Xray33

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KDA

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	482
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5550479.694577
FMO2-HF: Nuclear repulsion	5418436.999995
FMO2-HF: Total energy	-132042.694582
FMO2-MP2: Total energy	-132423.711314

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
32.587	35.447	0.039	-1.464	-1.434	-0.008

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.916

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	27	GLU	-1	-0.721	-0.817	3.788	-29.258	-27.578	-0.020	-0.741	-0.919	-0.003
4	A	28	PHE	0	-0.008	0.009	5.837	4.550	4.550	0.000	0.000	0.000	0.000
5	A	29	PRO	0	0.037	0.024	8.184	-3.231	-3.231	0.000	0.000	0.000	0.000
6	A	30	VAL	0	0.046	0.020	8.207	2.279	2.279	0.000	0.000	0.000	0.000
7	A	31	PRO	0	-0.027	0.003	10.799	0.695	0.695	0.000	0.000	0.000	0.000
8	A	32	ASN	0	0.079	0.025	14.109	-1.460	-1.460	0.000	0.000	0.000	0.000
9	A	33	GLY	0	-0.009	0.009	15.456	0.961	0.961	0.000	0.000	0.000	0.000
10	A	34	PHE	0	-0.069	-0.025	13.585	1.063	1.063	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.879	-0.934	10.691	-25.128	-25.128	0.000	0.000	0.000	0.000
12	A	36	SER	0	-0.045	-0.048	5.974	3.061	3.061	0.000	0.000	0.000	0.000
13	A	37	ALA	0	0.032	0.014	8.124	-1.969	-1.969	0.000	0.000	0.000	0.000
14	A	38	TYR	0	-0.029	-0.041	4.331	1.979	2.003	-0.001	-0.008	-0.014	0.000
15	A	39	ARG	1	0.824	0.894	10.817	17.972	17.972	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.813	-0.859	14.354	-20.290	-20.290	0.000	0.000	0.000	0.000
17	A	41	VAL	0	-0.038	-0.020	16.179	1.069	1.069	0.000	0.000	0.000	0.000
18	A	42	ASP	-1	-0.813	-0.896	19.276	-13.078	-13.078	0.000	0.000	0.000	0.000
19	A	43	GLY	0	-0.005	-0.008	19.337	0.285	0.285	0.000	0.000	0.000	0.000
20	A	44	VAL	0	0.012	0.018	16.037	-0.300	-0.300	0.000	0.000	0.000	0.000
21	A	45	LYS	1	0.922	0.979	9.707	25.812	25.812	0.000	0.000	0.000	0.000
22	A	46	LEU	0	0.017	0.006	12.591	-1.250	-1.250	0.000	0.000	0.000	0.000
23	A	47	HIS	1	0.810	0.884	7.695	35.452	35.452	0.000	0.000	0.000	0.000
24	A	48	TYR	0	-0.018	-0.031	10.704	2.413	2.413	0.000	0.000	0.000	0.000
25	A	49	VAL	0	0.002	0.017	10.352	-2.298	-2.298	0.000	0.000	0.000	0.000
26	A	50	LYS	1	0.915	0.942	12.653	19.304	19.304	0.000	0.000	0.000	0.000
27	A	51	GLY	0	0.043	0.021	14.975	-0.995	-0.995	0.000	0.000	0.000	0.000
28	A	52	GLY	0	0.023	0.026	17.646	0.629	0.629	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.015	-0.012	21.318	-0.458	-0.458	0.000	0.000	0.000	0.000
30	A	54	GLY	0	0.017	0.019	24.372	0.326	0.326	0.000	0.000	0.000	0.000
31	A	55	PRO	0	-0.012	0.008	26.026	-0.397	-0.397	0.000	0.000	0.000	0.000
32	A	56	LEU	0	0.027	0.019	21.243	-0.338	-0.338	0.000	0.000	0.000	0.000
33	A	57	VAL	0	0.003	0.017	23.078	0.473	0.473	0.000	0.000	0.000	0.000
34	A	58	MET	0	-0.036	-0.011	20.253	-0.974	-0.974	0.000	0.000	0.000	0.000
35	A	59	LEU	0	-0.016	-0.011	19.840	0.696	0.696	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.011	-0.002	19.480	-1.067	-1.067	0.000	0.000	0.000	0.000
37	A	61	HIS	0	0.006	0.027	16.208	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	62	GLY	0	0.010	0.006	19.861	0.393	0.393	0.000	0.000	0.000	0.000
39	A	63	PHE	0	-0.033	-0.012	19.247	-1.017	-1.017	0.000	0.000	0.000	0.000
40	A	64	GLY	0	0.049	0.028	18.589	0.405	0.405	0.000	0.000	0.000	0.000
41	A	65	GLN	0	-0.014	0.001	16.116	-0.181	-0.181	0.000	0.000	0.000	0.000
42	A	66	THR	0	0.025	0.012	11.706	0.018	0.018	0.000	0.000	0.000	0.000
43	A	67	TRP	0	0.017	-0.012	9.699	2.528	2.528	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.006	-0.020	12.467	1.114	1.114	0.000	0.000	0.000	0.000
45	A	69	GLU	-1	-0.684	-0.809	14.477	-14.239	-14.239	0.000	0.000	0.000	0.000
46	A	70	TRP	0	-0.006	-0.010	17.641	1.398	1.398	0.000	0.000	0.000	0.000
47	A	71	HIS	0	0.002	0.004	15.436	0.850	0.850	0.000	0.000	0.000	0.000
48	A	72	GLN	0	-0.013	-0.009	17.344	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	73	LEU	0	0.002	0.017	20.647	0.561	0.561	0.000	0.000	0.000	0.000
50	A	74	MET	0	-0.044	-0.017	14.987	0.327	0.327	0.000	0.000	0.000	0.000
51	A	75	PRO	0	0.027	0.020	18.907	0.451	0.451	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.809	-0.901	21.185	-11.842	-11.842	0.000	0.000	0.000	0.000
53	A	77	LEU	0	0.039	0.028	23.219	0.588	0.588	0.000	0.000	0.000	0.000
54	A	78	ALA	0	0.017	0.017	20.761	0.379	0.379	0.000	0.000	0.000	0.000
55	A	79	LYS	1	0.885	0.949	22.862	11.927	11.927	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.827	0.897	25.983	10.832	10.832	0.000	0.000	0.000	0.000
57	A	81	PHE	0	0.015	0.012	25.018	0.502	0.502	0.000	0.000	0.000	0.000
58	A	82	THR	0	-0.050	-0.033	20.718	-0.572	-0.572	0.000	0.000	0.000	0.000
59	A	83	VAL	0	0.014	0.001	19.084	0.314	0.314	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.017	-0.007	16.349	-1.006	-1.006	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.022	0.015	15.760	1.000	1.000	0.000	0.000	0.000	0.000
62	A	86	PRO	0	-0.004	-0.011	14.512	-1.807	-1.807	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.683	-0.828	10.708	-27.642	-27.642	0.000	0.000	0.000	0.000
64	A	88	LEU	0	-0.002	0.000	14.225	0.272	0.272	0.000	0.000	0.000	0.000
65	A	89	PRO	0	0.032	0.017	15.325	-1.156	-1.156	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.016	0.021	14.706	1.098	1.098	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.018	0.004	13.694	-0.390	-0.390	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.028	0.012	10.455	-0.981	-0.981	0.000	0.000	0.000	0.000
69	A	93	GLN	0	-0.042	-0.017	5.569	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	94	SER	0	0.019	0.000	8.536	-1.895	-1.895	0.000	0.000	0.000	0.000
71	A	95	GLU	-1	-0.848	-0.897	11.874	-21.935	-21.935	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.056	0.010	13.587	0.654	0.654	0.000	0.000	0.000	0.000
73	A	97	PRO	0	-0.016	0.035	16.824	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	98	LYS	1	0.936	0.959	18.397	16.543	16.543	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.041	-0.003	22.176	0.579	0.579	0.000	0.000	0.000	0.000
76	A	100	GLY	0	0.027	0.004	24.593	0.402	0.402	0.000	0.000	0.000	0.000
77	A	101	TYR	0	-0.008	-0.031	19.446	-0.731	-0.731	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.022	0.021	24.566	0.086	0.086	0.000	0.000	0.000	0.000
79	A	103	GLY	0	0.067	0.022	26.715	-0.376	-0.376	0.000	0.000	0.000	0.000
80	A	104	GLU	-1	-0.819	-0.894	27.487	-9.876	-9.876	0.000	0.000	0.000	0.000
81	A	105	GLN	0	0.063	0.054	26.101	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.039	0.027	21.470	-0.477	-0.477	0.000	0.000	0.000	0.000
83	A	107	ALA	0	0.014	0.006	23.111	-0.502	-0.502	0.000	0.000	0.000	0.000
84	A	108	VAL	0	-0.030	-0.005	24.926	-0.085	-0.085	0.000	0.000	0.000	0.000
85	A	109	TYR	0	-0.016	-0.015	19.833	-0.135	-0.135	0.000	0.000	0.000	0.000
86	A	110	LEU	0	0.009	-0.004	19.251	-0.532	-0.532	0.000	0.000	0.000	0.000
87	A	111	HIS	0	-0.033	-0.020	21.762	-0.313	-0.313	0.000	0.000	0.000	0.000
88	A	112	LYS	1	0.849	0.920	22.926	12.365	12.365	0.000	0.000	0.000	0.000
89	A	113	LEU	0	0.029	0.017	16.606	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	114	ALA	0	0.010	0.002	20.448	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.885	0.937	22.563	10.997	10.997	0.000	0.000	0.000	0.000
92	A	116	GLN	0	-0.041	-0.010	20.769	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	117	PHE	0	-0.043	-0.027	16.727	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	118	SER	0	-0.054	-0.016	22.552	0.299	0.299	0.000	0.000	0.000	0.000
95	A	119	PRO	0	-0.010	0.011	25.595	0.297	0.297	0.000	0.000	0.000	0.000
96	A	120	ASP	-1	-0.877	-0.942	28.185	-9.899	-9.899	0.000	0.000	0.000	0.000
97	A	121	ARG	1	0.815	0.900	30.087	10.073	10.073	0.000	0.000	0.000	0.000
98	A	122	PRO	0	0.066	0.046	29.880	-0.380	-0.380	0.000	0.000	0.000	0.000
99	A	123	PHE	0	-0.031	-0.008	25.858	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.763	-0.861	27.425	-10.467	-10.467	0.000	0.000	0.000	0.000
101	A	125	LEU	0	-0.031	-0.021	24.581	-0.596	-0.596	0.000	0.000	0.000	0.000
102	A	126	VAL	0	-0.002	0.005	24.650	0.500	0.500	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.008	0.002	24.147	-0.673	-0.673	0.000	0.000	0.000	0.000
104	A	128	HIS	1	0.782	0.864	22.757	13.825	13.825	0.000	0.000	0.000	0.000
105	A	129	ASP	-1	-0.667	-0.833	23.824	-13.132	-13.132	0.000	0.000	0.000	0.000
106	A	130	ILE	0	-0.032	-0.025	20.809	0.231	0.231	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.022	0.009	22.992	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	132	ILE	0	-0.044	-0.010	23.676	0.148	0.148	0.000	0.000	0.000	0.000
109	A	133	TRP	0	-0.008	-0.008	26.325	0.112	0.112	0.000	0.000	0.000	0.000
110	A	134	ASN	0	0.021	0.008	22.690	0.565	0.565	0.000	0.000	0.000	0.000
111	A	135	THR	0	-0.008	-0.008	24.410	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	136	TYR	0	0.075	0.060	26.855	0.328	0.328	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.020	0.007	28.980	0.247	0.247	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.059	-0.016	25.207	0.306	0.306	0.000	0.000	0.000	0.000
115	A	139	VAL	0	0.033	0.017	29.426	0.152	0.152	0.000	0.000	0.000	0.000
116	A	140	VAL	0	-0.018	-0.011	31.598	0.260	0.260	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.821	0.913	31.392	10.250	10.250	0.000	0.000	0.000	0.000
118	A	142	ASN	0	-0.041	0.010	30.765	0.287	0.287	0.000	0.000	0.000	0.000
119	A	143	GLN	0	0.097	0.049	33.056	-0.171	-0.171	0.000	0.000	0.000	0.000
120	A	144	ALA	0	0.019	0.020	35.012	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.744	-0.836	30.064	-10.310	-10.310	0.000	0.000	0.000	0.000
122	A	146	ILE	0	-0.042	-0.009	28.993	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	147	ALA	0	0.001	0.009	31.454	0.372	0.372	0.000	0.000	0.000	0.000
124	A	148	ARG	1	0.853	0.925	31.760	9.586	9.586	0.000	0.000	0.000	0.000
125	A	149	LEU	0	0.006	0.010	29.615	-0.419	-0.419	0.000	0.000	0.000	0.000
126	A	150	VAL	0	-0.014	-0.010	28.927	0.318	0.318	0.000	0.000	0.000	0.000
127	A	151	TYR	0	0.012	0.002	28.238	-0.296	-0.296	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.020	-0.014	26.737	0.330	0.330	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.691	-0.831	28.208	-10.641	-10.641	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.031	0.015	28.432	-0.439	-0.439	0.000	0.000	0.000	0.000
131	A	155	PRO	0	-0.030	0.017	30.360	0.144	0.144	0.000	0.000	0.000	0.000
132	A	156	ILE	0	0.048	0.012	31.513	-0.379	-0.379	0.000	0.000	0.000	0.000
133	A	157	PRO	0	-0.024	-0.005	30.628	0.303	0.303	0.000	0.000	0.000	0.000
134	A	158	ASP	-1	-0.675	-0.801	33.564	-8.283	-8.283	0.000	0.000	0.000	0.000
135	A	159	ALA	0	0.058	0.014	37.338	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.852	0.928	38.660	8.005	8.005	0.000	0.000	0.000	0.000
137	A	161	ILE	0	0.044	0.014	34.003	0.056	0.056	0.000	0.000	0.000	0.000
138	A	162	TYR	0	-0.032	-0.009	36.883	0.035	0.035	0.000	0.000	0.000	0.000
139	A	163	ARG	1	0.898	0.961	39.667	7.672	7.672	0.000	0.000	0.000	0.000
140	A	164	PHE	0	-0.074	0.001	36.457	0.101	0.101	0.000	0.000	0.000	0.000
141	A	165	PRO	0	0.014	0.025	39.005	0.029	0.029	0.000	0.000	0.000	0.000
142	A	166	ALA	0	0.061	0.021	38.057	-0.252	-0.252	0.000	0.000	0.000	0.000
143	A	167	PHE	0	-0.009	-0.003	38.160	-0.153	-0.153	0.000	0.000	0.000	0.000
144	A	168	THR	0	0.017	0.000	39.151	0.161	0.161	0.000	0.000	0.000	0.000
145	A	169	ALA	0	0.037	0.015	41.703	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	170	GLN	0	0.038	0.041	39.786	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	171	GLY	0	0.062	0.058	38.696	-0.249	-0.249	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.772	-0.857	31.729	-9.740	-9.740	0.000	0.000	0.000	0.000
149	A	173	SER	0	0.006	0.033	36.041	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	174	LEU	0	0.077	0.045	32.448	-0.244	-0.244	0.000	0.000	0.000	0.000
151	A	175	VAL	0	0.034	-0.004	31.536	-0.356	-0.356	0.000	0.000	0.000	0.000
152	A	176	TRP	0	-0.009	0.006	30.323	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	177	HIS	0	-0.021	0.002	27.085	0.262	0.262	0.000	0.000	0.000	0.000
154	A	178	PHE	0	-0.001	-0.004	29.217	-0.243	-0.243	0.000	0.000	0.000	0.000
155	A	179	SER	0	0.016	0.002	30.711	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	PHE	0	-0.022	0.003	27.385	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	181	PHE	0	0.011	-0.014	24.815	-0.179	-0.179	0.000	0.000	0.000	0.000
158	A	182	ALA	0	0.017	0.008	27.351	-0.258	-0.258	0.000	0.000	0.000	0.000
159	A	183	ALA	0	-0.006	0.029	29.806	0.143	0.143	0.000	0.000	0.000	0.000
160	A	184	ASP	-1	-0.886	-0.938	29.822	-9.495	-9.495	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.888	-0.952	31.002	-9.226	-9.226	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.889	0.948	22.451	12.421	12.421	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.012	0.035	26.906	-0.288	-0.288	0.000	0.000	0.000	0.000
164	A	188	ALA	0	0.005	-0.010	25.262	-0.093	-0.093	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.718	-0.835	21.425	-12.997	-12.997	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.018	-0.007	23.186	-0.321	-0.321	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.022	-0.004	25.722	0.013	0.013	0.000	0.000	0.000	0.000
168	A	192	ILE	0	-0.023	-0.010	20.878	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.036	0.032	20.110	-0.514	-0.514	0.000	0.000	0.000	0.000
170	A	194	GLY	0	-0.004	-0.004	19.366	0.714	0.714	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.865	0.977	20.530	11.710	11.710	0.000	0.000	0.000	0.000
172	A	196	GLU	-1	-0.738	-0.833	17.097	-15.809	-15.809	0.000	0.000	0.000	0.000
173	A	197	ARG	1	0.814	0.864	16.767	15.055	15.055	0.000	0.000	0.000	0.000
174	A	198	PHE	0	0.014	0.012	18.773	0.233	0.233	0.000	0.000	0.000	0.000
175	A	199	PHE	0	0.037	0.011	22.006	0.395	0.395	0.000	0.000	0.000	0.000
176	A	200	LEU	0	-0.004	0.001	17.124	0.276	0.276	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.769	-0.856	21.058	-12.389	-12.389	0.000	0.000	0.000	0.000
178	A	202	HIS	0	-0.018	-0.005	22.646	0.235	0.235	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.013	-0.012	23.494	0.293	0.293	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.020	0.000	19.660	0.294	0.294	0.000	0.000	0.000	0.000
181	A	205	LYS	1	0.872	0.928	24.216	12.168	12.168	0.000	0.000	0.000	0.000
182	A	206	SER	0	0.019	0.032	26.836	0.412	0.412	0.000	0.000	0.000	0.000
183	A	207	HIS	1	0.799	0.900	27.097	11.155	11.155	0.000	0.000	0.000	0.000
184	A	208	ALA	0	-0.018	-0.002	26.790	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.029	-0.007	28.865	0.418	0.418	0.000	0.000	0.000	0.000
186	A	210	ASN	0	0.000	-0.003	28.871	0.267	0.267	0.000	0.000	0.000	0.000
187	A	211	THR	0	0.016	0.011	27.308	-0.437	-0.437	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.842	-0.897	25.979	-10.652	-10.652	0.000	0.000	0.000	0.000
189	A	213	VAL	0	-0.016	0.013	23.564	-0.326	-0.326	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.020	0.004	20.347	-0.815	-0.815	0.000	0.000	0.000	0.000
191	A	215	SER	0	0.061	0.061	19.731	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.713	-0.856	19.790	-13.602	-13.602	0.000	0.000	0.000	0.000
193	A	217	ARG	1	0.903	0.937	14.721	17.248	17.248	0.000	0.000	0.000	0.000
194	A	218	LEU	0	-0.003	-0.002	15.109	-1.373	-1.373	0.000	0.000	0.000	0.000
195	A	219	LEU	0	0.027	0.004	15.520	-0.920	-0.920	0.000	0.000	0.000	0.000
196	A	220	ASP	-1	-0.749	-0.826	13.802	-17.414	-17.414	0.000	0.000	0.000	0.000
197	A	221	LEU	0	-0.073	-0.025	9.799	-1.407	-1.407	0.000	0.000	0.000	0.000
198	A	222	TYR	0	0.002	-0.001	11.286	-1.974	-1.974	0.000	0.000	0.000	0.000
199	A	223	ALA	0	0.024	0.016	13.618	-0.365	-0.365	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.922	0.950	5.641	32.378	32.378	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.073	-0.034	9.726	-0.243	-0.243	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.033	-0.033	10.668	0.079	0.079	0.000	0.000	0.000	0.000
203	A	227	ALA	0	0.046	0.028	13.338	0.886	0.886	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.777	0.892	7.764	29.354	29.354	0.000	0.000	0.000	0.000
205	A	229	PRO	0	0.056	0.034	12.317	0.719	0.719	0.000	0.000	0.000	0.000
206	A	230	HIS	0	0.006	0.000	11.141	-0.148	-0.148	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.013	-0.008	12.386	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	232	LEU	0	-0.022	0.016	14.716	0.927	0.927	0.000	0.000	0.000	0.000
209	A	233	ASN	0	-0.017	-0.016	17.556	0.468	0.468	0.000	0.000	0.000	0.000
210	A	234	ALA	0	-0.002	0.010	16.880	0.659	0.659	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.037	-0.030	17.585	0.516	0.516	0.000	0.000	0.000	0.000
212	A	236	PHE	0	0.021	-0.003	19.878	0.521	0.521	0.000	0.000	0.000	0.000
213	A	237	GLU	-1	-0.789	-0.866	22.132	-11.597	-11.597	0.000	0.000	0.000	0.000
214	A	238	TYR	0	-0.026	-0.024	18.715	0.750	0.750	0.000	0.000	0.000	0.000
215	A	239	TYR	0	-0.009	0.009	23.379	0.683	0.683	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.739	0.836	24.238	12.407	12.407	0.000	0.000	0.000	0.000
217	A	241	ALA	0	0.008	0.034	27.277	0.411	0.411	0.000	0.000	0.000	0.000
218	A	242	LEU	0	0.012	0.017	29.011	0.232	0.232	0.000	0.000	0.000	0.000
219	A	243	ASN	0	0.073	0.026	30.648	0.319	0.319	0.000	0.000	0.000	0.000
220	A	244	GLU	-1	-0.797	-0.877	31.019	-9.929	-9.929	0.000	0.000	0.000	0.000
221	A	245	SER	0	0.008	-0.007	29.302	0.131	0.131	0.000	0.000	0.000	0.000
222	A	246	VAL	0	-0.058	-0.002	32.275	0.166	0.166	0.000	0.000	0.000	0.000
223	A	247	ARG	1	0.926	0.952	35.257	8.920	8.920	0.000	0.000	0.000	0.000
224	A	248	GLN	0	0.026	0.016	30.971	0.024	0.024	0.000	0.000	0.000	0.000
225	A	249	ASN	0	0.020	-0.023	32.425	0.082	0.082	0.000	0.000	0.000	0.000
226	A	250	ALA	0	-0.030	0.000	36.348	0.148	0.148	0.000	0.000	0.000	0.000
227	A	251	GLU	-1	-0.867	-0.920	39.186	-7.329	-7.329	0.000	0.000	0.000	0.000
228	A	252	LEU	0	-0.017	-0.011	34.132	0.096	0.096	0.000	0.000	0.000	0.000
229	A	253	ALA	0	-0.054	-0.012	38.371	0.020	0.020	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.852	0.935	39.897	7.430	7.430	0.000	0.000	0.000	0.000
231	A	255	THR	0	-0.043	-0.003	39.660	0.201	0.201	0.000	0.000	0.000	0.000
232	A	256	ARG	1	1.017	1.008	40.140	7.035	7.035	0.000	0.000	0.000	0.000
233	A	257	LEU	0	-0.020	-0.019	34.810	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	258	GLN	0	0.018	-0.006	38.656	0.221	0.221	0.000	0.000	0.000	0.000
235	A	259	MET	0	-0.016	0.034	34.324	0.131	0.131	0.000	0.000	0.000	0.000
236	A	260	PRO	0	0.021	0.015	36.631	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	261	THR	0	-0.056	-0.032	34.854	-0.377	-0.377	0.000	0.000	0.000	0.000
238	A	262	MET	0	0.002	0.013	32.195	0.310	0.310	0.000	0.000	0.000	0.000
239	A	263	THR	0	0.014	0.002	33.318	-0.267	-0.267	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.050	-0.038	29.830	0.214	0.214	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.039	0.008	32.121	-0.214	-0.214	0.000	0.000	0.000	0.000
242	A	266	GLY	0	0.049	0.040	32.419	0.130	0.130	0.000	0.000	0.000	0.000
243	A	267	GLY	0	0.018	-0.017	33.194	0.179	0.179	0.000	0.000	0.000	0.000
244	A	268	GLY	0	0.018	0.029	34.802	0.305	0.305	0.000	0.000	0.000	0.000
245	A	269	ALA	0	0.038	0.017	34.125	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	270	GLY	0	0.052	0.020	31.385	-0.299	-0.299	0.000	0.000	0.000	0.000
247	A	271	GLY	0	-0.025	0.014	31.279	-0.330	-0.330	0.000	0.000	0.000	0.000
248	A	272	MET	0	-0.035	-0.022	32.117	0.246	0.246	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.040	0.026	34.692	0.294	0.294	0.000	0.000	0.000	0.000
250	A	274	THR	0	0.026	0.002	37.360	-0.148	-0.148	0.000	0.000	0.000	0.000
251	A	275	PHE	0	0.006	0.017	35.848	0.095	0.095	0.000	0.000	0.000	0.000
252	A	276	GLN	0	-0.036	-0.012	32.038	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	277	LEU	0	0.048	0.020	36.340	-0.040	-0.040	0.000	0.000	0.000	0.000
254	A	278	GLU	-1	-0.884	-0.949	38.916	-7.273	-7.273	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.074	-0.023	35.689	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	280	MET	0	0.031	0.028	34.229	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.916	0.969	38.348	7.369	7.369	0.000	0.000	0.000	0.000
258	A	282	ALA	0	-0.094	-0.038	41.419	0.155	0.155	0.000	0.000	0.000	0.000
259	A	283	TYR	0	-0.032	-0.045	37.409	0.035	0.035	0.000	0.000	0.000	0.000
260	A	284	ALA	0	-0.023	-0.001	37.936	-0.089	-0.089	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.942	-0.952	40.045	-7.212	-7.212	0.000	0.000	0.000	0.000
262	A	286	ASP	-1	-0.803	-0.879	40.399	-7.814	-7.814	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.044	-0.024	37.660	-0.301	-0.301	0.000	0.000	0.000	0.000
264	A	288	GLU	-1	-0.701	-0.736	38.043	-8.319	-8.319	0.000	0.000	0.000	0.000
265	A	289	GLY	0	0.012	-0.009	37.465	-0.305	-0.305	0.000	0.000	0.000	0.000
266	A	290	HIS	1	0.772	0.864	35.705	8.845	8.845	0.000	0.000	0.000	0.000
267	A	291	VAL	0	0.059	0.033	35.906	-0.224	-0.224	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.019	-0.013	31.464	0.222	0.222	0.000	0.000	0.000	0.000
269	A	293	PRO	0	0.018	0.017	35.047	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	294	GLY	0	0.071	0.020	35.295	-0.155	-0.155	0.000	0.000	0.000	0.000
271	A	303	CYS	0	-0.089	-0.039	26.969	0.261	0.261	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.027	0.018	30.299	0.331	0.331	0.000	0.000	0.000	0.000
273	A	297	HIS	1	0.813	0.891	25.018	11.814	11.814	0.000	0.000	0.000	0.000
274	A	298	TRP	0	-0.094	-0.032	21.746	-0.346	-0.346	0.000	0.000	0.000	0.000
275	A	299	LEU	0	-0.014	-0.007	25.344	-0.142	-0.142	0.000	0.000	0.000	0.000
276	A	300	PRO	0	0.021	0.008	22.154	0.284	0.284	0.000	0.000	0.000	0.000
277	A	301	GLU	-1	-0.695	-0.826	19.552	-15.328	-15.328	0.000	0.000	0.000	0.000
278	A	302	GLU	-1	-0.717	-0.848	23.509	-10.614	-10.614	0.000	0.000	0.000	0.000
279	A	304	ALA	0	0.078	0.051	25.124	0.156	0.156	0.000	0.000	0.000	0.000
280	A	305	ALA	0	0.000	0.008	26.871	0.057	0.057	0.000	0.000	0.000	0.000
281	A	306	PRO	0	0.050	0.029	29.821	0.051	0.051	0.000	0.000	0.000	0.000
282	A	307	MET	0	0.055	0.036	24.815	0.133	0.133	0.000	0.000	0.000	0.000
283	A	308	ASN	0	0.046	0.013	24.391	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.796	0.908	28.083	9.892	9.892	0.000	0.000	0.000	0.000
285	A	310	LEU	0	-0.016	-0.001	31.567	0.174	0.174	0.000	0.000	0.000	0.000
286	A	311	VAL	0	0.047	0.025	26.928	0.193	0.193	0.000	0.000	0.000	0.000
287	A	312	ILE	0	-0.012	-0.004	27.181	0.107	0.107	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.815	-0.883	30.133	-9.205	-9.205	0.000	0.000	0.000	0.000
289	A	314	PHE	0	0.017	0.009	32.589	0.166	0.166	0.000	0.000	0.000	0.000
290	A	315	LEU	0	0.016	0.008	27.713	0.197	0.197	0.000	0.000	0.000	0.000
291	A	316	SER	0	-0.058	-0.020	31.629	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	317	ARG	1	0.778	0.864	33.335	8.741	8.741	0.000	0.000	0.000	0.000
293	A	318	GLY	0	0.039	0.043	34.601	0.289	0.289	0.000	0.000	0.000	0.000
294	A	319	ARG	1	0.971	0.977	34.066	8.930	8.930	0.000	0.000	0.000	0.000
295	A	320	HIS	1	0.884	0.969	30.276	9.538	9.538	0.000	0.000	0.000	0.000
296	A	321	HIS	0	-0.032	-0.017	28.434	0.468	0.468	0.000	0.000	0.000	0.000
297	A	322	HIS	0	-0.027	-0.016	30.570	0.012	0.012	0.000	0.000	0.000	0.000
298	A	0	NME	0	0.047	0.036	30.807	-0.075	-0.075	0.000	0.000	0.000	0.000
299	A	8	HOH	0	0.002	-0.011	12.280	0.013	0.013	0.000	0.000	0.000	0.000
300	A	13	HOH	0	-0.014	-0.029	17.023	0.108	0.108	0.000	0.000	0.000	0.000
301	A	24	HOH	0	-0.033	-0.019	23.290	0.220	0.220	0.000	0.000	0.000	0.000
302	A	326	HOH	0	0.002	-0.005	15.033	0.059	0.059	0.000	0.000	0.000	0.000
303	A	327	HOH	0	-0.041	-0.034	24.660	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	331	HOH	0	-0.112	-0.107	15.011	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	332	HOH	0	-0.077	-0.084	20.128	-0.240	-0.240	0.000	0.000	0.000	0.000
306	A	333	HOH	0	-0.021	-0.015	23.628	-0.287	-0.287	0.000	0.000	0.000	0.000
307	A	334	HOH	0	-0.016	-0.020	37.328	0.099	0.099	0.000	0.000	0.000	0.000
308	A	335	HOH	0	-0.009	-0.015	17.869	-0.303	-0.303	0.000	0.000	0.000	0.000
309	A	336	HOH	0	-0.004	-0.011	31.477	-0.148	-0.148	0.000	0.000	0.000	0.000
310	A	338	HOH	0	0.022	0.004	36.377	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	339	HOH	0	-0.019	-0.025	20.779	-0.193	-0.193	0.000	0.000	0.000	0.000
312	A	340	HOH	0	-0.025	-0.023	14.285	-0.349	-0.349	0.000	0.000	0.000	0.000
313	A	341	HOH	0	-0.018	-0.011	16.856	0.361	0.361	0.000	0.000	0.000	0.000
314	A	342	HOH	0	-0.027	-0.011	8.208	-0.547	-0.547	0.000	0.000	0.000	0.000
315	A	343	HOH	0	-0.016	-0.017	25.492	0.167	0.167	0.000	0.000	0.000	0.000
316	A	344	HOH	0	0.036	0.019	12.265	0.319	0.319	0.000	0.000	0.000	0.000
317	A	345	HOH	0	-0.004	-0.007	21.474	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	346	HOH	0	-0.010	-0.004	27.308	0.206	0.206	0.000	0.000	0.000	0.000
319	A	347	HOH	0	-0.017	-0.022	27.733	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	348	HOH	0	-0.055	-0.042	13.252	-0.614	-0.614	0.000	0.000	0.000	0.000
321	A	349	HOH	0	0.000	-0.005	28.143	-0.176	-0.176	0.000	0.000	0.000	0.000
322	A	350	HOH	0	-0.001	-0.003	35.863	0.040	0.040	0.000	0.000	0.000	0.000
323	A	351	HOH	0	0.004	0.005	43.882	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	353	HOH	0	-0.017	-0.048	21.472	0.301	0.301	0.000	0.000	0.000	0.000
325	A	354	HOH	0	-0.035	-0.028	25.257	0.058	0.058	0.000	0.000	0.000	0.000
326	A	355	HOH	0	-0.041	-0.033	24.141	0.173	0.173	0.000	0.000	0.000	0.000
327	A	356	HOH	0	-0.015	-0.016	26.045	0.138	0.138	0.000	0.000	0.000	0.000
328	A	357	HOH	0	-0.028	-0.010	22.558	0.085	0.085	0.000	0.000	0.000	0.000
329	A	359	HOH	0	-0.037	-0.030	17.570	-0.133	-0.133	0.000	0.000	0.000	0.000
330	A	362	HOH	0	-0.035	-0.023	8.802	-0.148	-0.148	0.000	0.000	0.000	0.000
331	A	363	HOH	0	-0.001	-0.012	22.516	0.313	0.313	0.000	0.000	0.000	0.000
332	A	365	HOH	0	-0.021	-0.022	29.696	0.110	0.110	0.000	0.000	0.000	0.000
333	A	366	HOH	0	-0.021	-0.019	28.908	-0.143	-0.143	0.000	0.000	0.000	0.000
334	A	367	HOH	0	0.000	0.005	31.220	0.096	0.096	0.000	0.000	0.000	0.000
335	A	368	HOH	0	-0.044	-0.045	10.176	-0.252	-0.252	0.000	0.000	0.000	0.000
336	A	369	HOH	0	-0.066	-0.055	30.965	0.005	0.005	0.000	0.000	0.000	0.000
337	A	370	HOH	0	0.022	0.010	7.224	2.377	2.377	0.000	0.000	0.000	0.000
338	A	372	HOH	0	-0.034	-0.021	31.077	0.141	0.141	0.000	0.000	0.000	0.000
339	A	373	HOH	0	-0.021	-0.012	21.151	0.215	0.215	0.000	0.000	0.000	0.000
340	A	374	HOH	0	0.008	0.006	37.946	0.084	0.084	0.000	0.000	0.000	0.000
341	A	375	HOH	0	0.001	-0.019	37.800	0.021	0.021	0.000	0.000	0.000	0.000
342	A	377	HOH	0	-0.040	-0.025	45.588	0.056	0.056	0.000	0.000	0.000	0.000
343	A	378	HOH	0	-0.049	-0.034	35.907	0.097	0.097	0.000	0.000	0.000	0.000
344	A	379	HOH	0	-0.005	-0.005	17.284	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	380	HOH	0	0.014	-0.008	25.908	0.084	0.084	0.000	0.000	0.000	0.000
346	A	381	HOH	0	0.013	-0.002	30.432	0.105	0.105	0.000	0.000	0.000	0.000
347	A	382	HOH	0	-0.016	-0.016	26.699	-0.196	-0.196	0.000	0.000	0.000	0.000
348	A	383	HOH	0	-0.025	-0.024	31.754	0.112	0.112	0.000	0.000	0.000	0.000
349	A	384	HOH	0	-0.055	-0.043	37.883	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	385	HOH	0	-0.071	-0.070	36.480	-0.049	-0.049	0.000	0.000	0.000	0.000
351	A	386	HOH	0	-0.039	-0.028	28.667	-0.111	-0.111	0.000	0.000	0.000	0.000
352	A	387	HOH	0	-0.001	-0.013	38.418	0.007	0.007	0.000	0.000	0.000	0.000
353	A	388	HOH	0	-0.075	-0.062	16.094	0.259	0.259	0.000	0.000	0.000	0.000
354	A	390	HOH	0	-0.030	-0.019	5.879	0.988	0.988	0.000	0.000	0.000	0.000
355	A	391	HOH	0	0.007	0.012	22.573	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	392	HOH	0	-0.002	-0.025	35.877	-0.061	-0.061	0.000	0.000	0.000	0.000
357	A	393	HOH	0	-0.034	-0.018	24.313	0.117	0.117	0.000	0.000	0.000	0.000
358	A	394	HOH	0	-0.031	-0.015	38.736	-0.035	-0.035	0.000	0.000	0.000	0.000
359	A	395	HOH	0	-0.026	-0.021	5.059	-1.684	-1.684	0.000	0.000	0.000	0.000
360	A	398	HOH	0	-0.015	-0.011	24.729	0.198	0.198	0.000	0.000	0.000	0.000
361	A	399	HOH	0	-0.007	0.002	29.600	-0.154	-0.154	0.000	0.000	0.000	0.000
362	A	400	HOH	0	-0.024	-0.037	33.020	-0.050	-0.050	0.000	0.000	0.000	0.000
363	A	401	HOH	0	0.028	0.015	42.258	-0.093	-0.093	0.000	0.000	0.000	0.000
364	A	403	HOH	0	-0.014	-0.003	35.431	-0.090	-0.090	0.000	0.000	0.000	0.000
365	A	404	HOH	0	0.015	-0.006	19.615	-0.300	-0.300	0.000	0.000	0.000	0.000
366	A	405	HOH	0	0.001	-0.002	13.144	0.541	0.541	0.000	0.000	0.000	0.000
367	A	406	HOH	0	0.020	0.013	35.474	0.099	0.099	0.000	0.000	0.000	0.000
368	A	407	HOH	0	0.016	0.016	36.702	0.064	0.064	0.000	0.000	0.000	0.000
369	A	408	HOH	0	0.003	-0.005	39.007	0.028	0.028	0.000	0.000	0.000	0.000
370	A	409	HOH	0	-0.048	-0.029	17.780	0.125	0.125	0.000	0.000	0.000	0.000
371	A	410	HOH	0	-0.025	-0.020	14.977	-0.442	-0.442	0.000	0.000	0.000	0.000
372	A	411	HOH	0	-0.018	-0.023	27.716	-0.073	-0.073	0.000	0.000	0.000	0.000
373	A	412	HOH	0	-0.007	-0.016	29.039	0.190	0.190	0.000	0.000	0.000	0.000
374	A	413	HOH	0	-0.051	-0.057	31.093	0.140	0.140	0.000	0.000	0.000	0.000
375	A	414	HOH	0	0.017	0.011	38.374	-0.091	-0.091	0.000	0.000	0.000	0.000
376	A	417	HOH	0	0.035	0.015	28.211	0.073	0.073	0.000	0.000	0.000	0.000
377	A	418	HOH	0	-0.012	-0.006	26.204	0.034	0.034	0.000	0.000	0.000	0.000
378	A	419	HOH	0	-0.030	-0.029	25.155	-0.050	-0.050	0.000	0.000	0.000	0.000
379	A	420	HOH	0	-0.036	-0.027	24.543	-0.196	-0.196	0.000	0.000	0.000	0.000
380	A	421	HOH	0	-0.003	0.008	34.801	0.116	0.116	0.000	0.000	0.000	0.000
381	A	427	HOH	0	-0.020	-0.020	18.423	0.313	0.313	0.000	0.000	0.000	0.000
382	A	428	HOH	0	0.031	0.017	40.400	-0.101	-0.101	0.000	0.000	0.000	0.000
383	A	429	HOH	0	-0.060	-0.033	22.945	0.062	0.062	0.000	0.000	0.000	0.000
384	A	430	HOH	0	-0.001	-0.001	20.297	-0.334	-0.334	0.000	0.000	0.000	0.000
385	A	431	HOH	0	0.011	0.014	14.625	-0.242	-0.242	0.000	0.000	0.000	0.000
386	A	452	HOH	0	-0.035	-0.029	26.187	-0.051	-0.051	0.000	0.000	0.000	0.000
387	A	453	HOH	0	0.007	-0.003	42.608	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	461	HOH	0	-0.005	0.003	29.335	0.148	0.148	0.000	0.000	0.000	0.000
389	A	473	HOH	0	-0.015	-0.034	33.625	-0.121	-0.121	0.000	0.000	0.000	0.000
390	A	480	HOH	0	-0.071	-0.089	37.228	0.090	0.090	0.000	0.000	0.000	0.000
391	A	482	HOH	0	-0.016	-0.014	35.394	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	485	HOH	0	0.009	-0.002	43.816	-0.035	-0.035	0.000	0.000	0.000	0.000
393	A	486	HOH	0	-0.023	-0.023	18.401	-0.204	-0.204	0.000	0.000	0.000	0.000
394	A	491	HOH	0	-0.051	-0.033	35.690	0.114	0.114	0.000	0.000	0.000	0.000
395	A	495	HOH	0	-0.022	-0.032	31.513	-0.103	-0.103	0.000	0.000	0.000	0.000
396	A	521	HOH	0	0.030	0.017	20.014	0.244	0.244	0.000	0.000	0.000	0.000
397	A	522	HOH	0	0.006	-0.001	28.342	-0.089	-0.089	0.000	0.000	0.000	0.000
398	A	526	HOH	0	-0.063	-0.039	18.031	0.067	0.067	0.000	0.000	0.000	0.000
399	A	527	HOH	0	-0.022	-0.025	39.870	0.053	0.053	0.000	0.000	0.000	0.000
400	A	536	HOH	0	-0.002	-0.014	39.827	0.018	0.018	0.000	0.000	0.000	0.000
401	A	540	HOH	0	0.001	0.000	32.639	0.077	0.077	0.000	0.000	0.000	0.000
402	A	548	HOH	0	0.014	0.022	14.477	0.189	0.189	0.000	0.000	0.000	0.000
403	A	567	HOH	0	0.012	0.008	19.372	-0.045	-0.045	0.000	0.000	0.000	0.000
404	A	568	HOH	0	-0.027	-0.031	16.581	0.335	0.335	0.000	0.000	0.000	0.000
405	A	573	HOH	0	-0.045	-0.024	35.556	-0.024	-0.024	0.000	0.000	0.000	0.000
406	A	597	HOH	0	-0.018	-0.018	34.512	0.013	0.013	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.015	-0.015	18.169	-0.127	-0.127	0.000	0.000	0.000	0.000
408	A	601	HOH	0	-0.013	-0.015	30.847	-0.113	-0.113	0.000	0.000	0.000	0.000
409	A	603	HOH	0	-0.037	-0.034	9.510	-0.466	-0.466	0.000	0.000	0.000	0.000
410	A	605	HOH	0	-0.041	-0.028	38.112	0.019	0.019	0.000	0.000	0.000	0.000
411	A	611	HOH	0	-0.035	-0.030	18.243	0.054	0.054	0.000	0.000	0.000	0.000
412	A	617	HOH	0	0.008	0.005	15.132	0.651	0.651	0.000	0.000	0.000	0.000
413	A	620	HOH	0	-0.036	-0.019	37.326	0.028	0.028	0.000	0.000	0.000	0.000
414	A	621	HOH	0	-0.037	-0.024	6.952	-1.153	-1.153	0.000	0.000	0.000	0.000
415	A	623	HOH	0	-0.070	-0.040	8.942	-0.555	-0.555	0.000	0.000	0.000	0.000
416	A	626	HOH	0	0.019	-0.001	30.283	0.005	0.005	0.000	0.000	0.000	0.000
417	A	627	HOH	0	-0.046	-0.033	26.806	0.135	0.135	0.000	0.000	0.000	0.000
418	A	630	HOH	0	-0.024	-0.014	24.742	0.108	0.108	0.000	0.000	0.000	0.000
419	A	637	HOH	0	-0.046	-0.035	30.615	0.069	0.069	0.000	0.000	0.000	0.000
420	A	645	HOH	0	0.020	0.017	38.641	-0.072	-0.072	0.000	0.000	0.000	0.000
421	A	651	HOH	0	0.016	0.017	18.560	-0.201	-0.201	0.000	0.000	0.000	0.000
422	A	664	HOH	0	-0.033	-0.026	42.469	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	671	HOH	0	-0.046	-0.030	39.920	0.022	0.022	0.000	0.000	0.000	0.000
424	A	678	HOH	0	-0.049	-0.030	41.181	-0.024	-0.024	0.000	0.000	0.000	0.000
425	A	681	HOH	0	-0.039	-0.024	22.002	-0.063	-0.063	0.000	0.000	0.000	0.000
426	A	683	HOH	0	-0.032	-0.021	32.565	0.067	0.067	0.000	0.000	0.000	0.000
427	A	685	HOH	0	-0.012	-0.003	31.785	0.072	0.072	0.000	0.000	0.000	0.000
428	A	687	HOH	0	-0.015	-0.018	37.291	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	696	HOH	0	0.011	0.017	2.842	-0.484	0.672	0.060	-0.715	-0.501	-0.005
430	A	700	HOH	0	-0.037	-0.021	26.493	0.124	0.124	0.000	0.000	0.000	0.000
431	A	701	HOH	0	0.031	0.018	22.309	-0.236	-0.236	0.000	0.000	0.000	0.000
432	A	710	HOH	0	0.063	0.044	39.237	-0.093	-0.093	0.000	0.000	0.000	0.000
433	A	713	HOH	0	-0.036	-0.027	42.818	0.038	0.038	0.000	0.000	0.000	0.000
434	A	715	HOH	0	-0.030	-0.019	24.594	-0.045	-0.045	0.000	0.000	0.000	0.000
435	A	719	HOH	0	-0.050	-0.036	33.488	0.028	0.028	0.000	0.000	0.000	0.000
436	A	724	HOH	0	-0.009	-0.014	42.315	0.066	0.066	0.000	0.000	0.000	0.000
437	A	738	HOH	0	0.009	-0.005	31.636	0.064	0.064	0.000	0.000	0.000	0.000
438	A	745	HOH	0	-0.055	-0.047	40.047	0.032	0.032	0.000	0.000	0.000	0.000
439	A	752	HOH	0	-0.030	-0.018	39.016	0.072	0.072	0.000	0.000	0.000	0.000
440	A	753	HOH	0	0.026	0.019	35.948	0.024	0.024	0.000	0.000	0.000	0.000
441	A	763	HOH	0	-0.026	-0.035	31.347	-0.066	-0.066	0.000	0.000	0.000	0.000
442	A	770	HOH	0	-0.029	-0.022	45.336	0.019	0.019	0.000	0.000	0.000	0.000
443	A	791	HOH	0	-0.047	-0.022	35.705	0.101	0.101	0.000	0.000	0.000	0.000
444	A	822	HOH	0	-0.001	0.006	33.324	0.061	0.061	0.000	0.000	0.000	0.000
445	A	828	HOH	0	0.022	0.007	40.125	0.072	0.072	0.000	0.000	0.000	0.000
446	A	837	HOH	0	-0.007	0.008	24.312	-0.016	-0.016	0.000	0.000	0.000	0.000
447	A	856	HOH	0	-0.013	-0.010	33.962	0.041	0.041	0.000	0.000	0.000	0.000
448	A	861	HOH	0	-0.017	-0.014	33.575	0.092	0.092	0.000	0.000	0.000	0.000
449	A	862	HOH	0	-0.022	-0.012	39.381	0.067	0.067	0.000	0.000	0.000	0.000
450	A	869	HOH	0	-0.034	-0.021	31.068	0.117	0.117	0.000	0.000	0.000	0.000
451	A	870	HOH	0	-0.022	-0.024	42.147	0.009	0.009	0.000	0.000	0.000	0.000
452	A	884	HOH	0	-0.046	-0.039	21.672	-0.085	-0.085	0.000	0.000	0.000	0.000
453	A	905	HOH	0	-0.038	-0.028	33.906	0.056	0.056	0.000	0.000	0.000	0.000
454	A	915	HOH	0	-0.075	-0.071	32.032	0.053	0.053	0.000	0.000	0.000	0.000
455	A	921	HOH	0	-0.001	0.002	21.429	-0.050	-0.050	0.000	0.000	0.000	0.000
456	A	932	HOH	0	-0.001	-0.010	35.918	-0.038	-0.038	0.000	0.000	0.000	0.000
457	A	963	HOH	0	0.010	0.004	28.705	-0.106	-0.106	0.000	0.000	0.000	0.000
458	A	973	HOH	0	0.001	0.010	27.155	0.137	0.137	0.000	0.000	0.000	0.000
459	A	984	HOH	0	-0.063	-0.036	33.628	0.110	0.110	0.000	0.000	0.000	0.000
460	A	985	HOH	0	-0.009	-0.018	21.141	-0.274	-0.274	0.000	0.000	0.000	0.000
461	A	990	HOH	0	-0.050	-0.039	40.041	-0.064	-0.064	0.000	0.000	0.000	0.000
462	A	1007	HOH	0	-0.034	-0.033	31.089	0.077	0.077	0.000	0.000	0.000	0.000
463	A	1017	HOH	0	-0.022	-0.012	31.428	-0.035	-0.035	0.000	0.000	0.000	0.000
464	A	1023	HOH	0	-0.021	-0.020	15.958	0.138	0.138	0.000	0.000	0.000	0.000
465	A	1040	HOH	0	-0.032	-0.020	38.116	-0.031	-0.031	0.000	0.000	0.000	0.000
466	A	1053	HOH	0	-0.036	-0.024	32.440	0.034	0.034	0.000	0.000	0.000	0.000
467	A	1059	HOH	0	-0.038	-0.024	39.209	0.039	0.039	0.000	0.000	0.000	0.000
468	A	1080	HOH	0	-0.012	-0.008	23.642	0.179	0.179	0.000	0.000	0.000	0.000
469	A	1083	HOH	0	-0.015	-0.005	32.118	0.126	0.126	0.000	0.000	0.000	0.000
470	A	1105	HOH	0	-0.040	-0.030	42.757	0.046	0.046	0.000	0.000	0.000	0.000
471	A	1118	HOH	0	-0.050	-0.042	35.207	0.042	0.042	0.000	0.000	0.000	0.000
472	A	1122	HOH	0	0.029	0.023	12.454	0.591	0.591	0.000	0.000	0.000	0.000
473	A	1184	HOH	0	-0.033	-0.051	29.706	0.113	0.113	0.000	0.000	0.000	0.000
474	A	1201	HOH	0	0.000	-0.007	38.791	0.017	0.017	0.000	0.000	0.000	0.000
475	A	1207	HOH	0	-0.020	-0.022	27.613	0.177	0.177	0.000	0.000	0.000	0.000
476	B	328	HOH	0	0.018	0.011	34.747	-0.048	-0.048	0.000	0.000	0.000	0.000
477	B	372	HOH	0	0.017	0.008	42.573	-0.075	-0.075	0.000	0.000	0.000	0.000
478	C	372	HOH	0	-0.035	-0.032	29.759	-0.102	-0.102	0.000	0.000	0.000	0.000
479	C	404	HOH	0	-0.039	-0.019	32.698	0.124	0.124	0.000	0.000	0.000	0.000
480	D	14	HOH	0	0.029	0.015	20.453	-0.142	-0.142	0.000	0.000	0.000	0.000
481	D	379	HOH	0	0.008	0.009	24.392	-0.114	-0.114	0.000	0.000	0.000	0.000
482	D	672	HOH	0	0.020	0.012	32.897	-0.086	-0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ALA)