FMO DATABASE

FMODB ID: XYNQ2

Calculation Name: 4PRS-A-Xray28

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PRS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ62

Base Structure: X-ray

Registration Date: 2018-07-26

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	463
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3392608.743337
FMO2-HF: Nuclear repulsion	3288206.60055
FMO2-HF: Total energy	-104402.142787
FMO2-MP2: Total energy	-104706.649578

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-263.489	-259.322	33.466	-19.156	-18.476	-0.215

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.889

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	ASP	-1	-0.856	-0.908	3.278	-35.495	-33.704	-0.004	-0.747	-1.041	0.001
4	A	4	GLU	-1	-0.762	-0.866	2.037	-100.840	-98.706	5.943	-3.834	-4.243	-0.062
5	A	5	ILE	0	0.009	0.018	3.029	8.774	9.396	0.107	-0.194	-0.536	0.000
6	A	6	LYS	1	0.929	0.969	6.050	37.072	37.072	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.005	0.011	7.872	4.590	4.590	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.728	0.850	5.420	39.468	39.468	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.070	0.041	10.104	2.711	2.711	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.004	-0.020	10.233	1.570	1.570	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.005	0.009	6.320	-3.096	-3.096	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.021	-0.001	7.694	2.863	2.863	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.001	8.676	-1.890	-1.890	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.014	-0.003	11.149	1.325	1.325	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.024	-0.036	13.469	-0.141	-0.141	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.030	0.009	16.787	0.185	0.185	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.027	-0.010	20.457	0.206	0.206	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.830	-0.912	22.602	-11.321	-11.321	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.015	0.016	22.802	0.391	0.391	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.031	0.047	24.870	-0.347	-0.347	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.005	-0.008	26.545	0.211	0.211	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.033	-0.020	21.622	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	23	GLH	0	-0.021	-0.050	19.578	-0.416	-0.416	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.027	-0.008	22.185	0.286	0.286	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.043	0.022	24.604	-0.329	-0.329	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.757	-0.854	26.545	-10.214	-10.214	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.969	-0.984	28.991	-8.453	-8.453	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.060	-0.003	29.363	0.562	0.562	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.000	0.013	28.471	-0.074	-0.074	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.033	0.001	24.512	-0.654	-0.654	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.026	0.026	19.939	0.212	0.212	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.026	-0.016	21.660	-0.546	-0.546	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.044	0.008	22.805	0.144	0.144	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.021	-0.007	20.921	-0.463	-0.463	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.675	-0.806	17.508	-15.365	-15.365	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.018	0.000	16.942	-1.060	-1.060	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.802	-0.886	17.460	-13.744	-13.744	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.006	0.014	15.792	-0.478	-0.478	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.010	-0.003	13.084	-1.172	-1.172	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.832	0.929	13.305	12.774	12.774	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.760	-0.860	15.455	-16.522	-16.522	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.001	-0.013	9.443	-0.793	-0.793	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.004	-0.003	10.883	-1.464	-1.464	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.840	0.895	11.917	15.028	15.028	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.837	0.926	13.013	17.856	17.856	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.002	0.012	7.144	-0.898	-0.898	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.023	0.005	10.885	-1.235	-1.235	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.033	0.004	9.206	0.307	0.307	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.804	-0.868	12.508	-15.779	-15.779	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.042	0.017	12.131	-1.989	-1.989	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.920	0.961	12.336	17.907	17.907	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.037	0.020	12.871	-1.126	-1.126	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.042	-0.017	13.059	0.588	0.588	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.802	-0.892	15.696	-13.672	-13.672	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.071	-0.018	14.559	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.057	0.011	19.853	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.049	0.017	19.977	-0.841	-0.841	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.788	-0.871	19.544	-12.925	-12.925	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.001	0.018	19.109	-0.251	-0.251	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.001	0.001	15.185	-1.122	-1.122	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.024	-0.006	14.058	-1.545	-1.545	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.004	0.001	13.699	-1.367	-1.367	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.061	0.032	12.940	-0.756	-0.756	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.011	0.013	7.736	-1.300	-1.300	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.022	-0.004	9.312	-2.635	-2.635	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.004	0.018	11.072	-0.920	-0.920	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.899	0.953	7.274	34.558	34.558	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.896	0.957	9.156	19.974	19.974	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.023	0.012	9.281	0.835	0.835	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.692	-0.824	4.322	-43.189	-43.093	-0.001	-0.010	-0.085	0.000
71	A	71	VAL	0	-0.004	0.003	5.708	-2.356	-2.356	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.005	0.016	8.230	1.553	1.553	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.028	-0.026	11.536	-0.326	-0.326	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.003	-0.007	14.420	0.440	0.440	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.064	0.046	17.782	0.448	0.448	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.043	-0.010	16.353	0.122	0.122	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.068	-0.054	18.942	-0.518	-0.518	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.006	0.012	17.625	-0.371	-0.371	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.007	0.002	19.944	0.490	0.490	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.804	-0.908	20.303	-14.256	-14.256	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.887	-0.930	20.986	-13.757	-13.757	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.974	0.964	17.353	13.386	13.386	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.843	0.920	16.424	13.729	13.729	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.856	0.942	16.437	12.764	12.764	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.020	0.002	14.463	-0.403	-0.403	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.004	11.625	-1.664	-1.664	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.010	0.020	9.728	1.503	1.503	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.003	-0.013	11.365	-0.572	-0.572	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.055	0.021	12.104	-0.276	-0.276	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.749	-0.826	13.129	-16.449	-16.449	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.047	-0.003	16.560	-0.399	-0.399	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.052	-0.040	16.745	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.015	-0.004	19.473	0.464	0.464	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.772	-0.841	22.707	-11.834	-11.834	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.006	0.006	25.788	0.341	0.341	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.131	0.048	27.447	0.029	0.029	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.026	0.007	31.020	0.314	0.314	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.037	-0.007	34.568	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.031	0.019	37.077	0.101	0.101	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.032	-0.020	39.894	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.013	-0.004	42.360	0.142	0.142	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.910	0.938	45.757	5.893	5.893	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.858	0.933	43.971	6.974	6.974	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.840	-0.902	48.165	-6.062	-6.062	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.064	-0.014	50.813	0.165	0.165	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.806	-0.899	51.332	-5.840	-5.840	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.099	-0.033	48.568	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.853	0.897	45.540	6.426	6.426	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.041	0.051	44.904	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.921	0.971	42.357	6.939	6.939	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.040	0.017	41.105	-0.215	-0.215	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.057	0.026	38.017	0.045	0.045	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.795	-0.890	43.868	-6.466	-6.466	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.814	-0.857	46.175	-6.531	-6.531	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.021	-0.007	43.880	0.102	0.102	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.032	0.036	48.303	0.087	0.087	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.018	-0.007	50.804	0.063	0.063	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.852	0.953	50.312	6.000	6.000	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.002	-0.012	50.929	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.016	0.000	44.582	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.003	0.006	46.038	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.017	-0.002	41.434	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.016	-0.017	37.410	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.006	-0.006	40.107	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.048	0.023	38.949	-0.160	-0.160	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.029	0.012	35.728	-0.238	-0.238	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.077	0.006	32.424	0.179	0.179	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.030	0.018	35.579	0.119	0.119	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.756	-0.843	38.423	-7.003	-7.003	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.021	0.030	36.322	0.187	0.187	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.738	-0.804	36.645	-8.069	-8.069	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.014	-0.027	40.048	0.178	0.178	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.034	-0.024	43.102	0.256	0.256	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.833	0.932	38.095	8.022	8.022	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.056	-0.016	42.585	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.855	-0.936	47.464	-6.121	-6.121	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.045	-0.023	50.908	0.106	0.106	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.044	-0.007	46.267	0.047	0.047	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.937	0.985	50.270	5.682	5.682	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.005	0.002	45.742	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.055	-0.016	48.166	0.112	0.112	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.872	0.909	44.812	6.578	6.578	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.009	-0.006	44.204	0.132	0.132	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.799	-0.893	42.442	-7.367	-7.367	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.896	0.950	39.427	7.393	7.393	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.071	0.019	35.669	0.166	0.166	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.002	0.014	40.383	0.058	0.058	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.710	-0.828	42.347	-6.608	-6.608	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.028	0.027	42.884	0.161	0.161	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.023	-0.006	39.018	0.104	0.104	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.033	-0.011	44.716	0.132	0.132	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.815	-0.879	47.870	-5.867	-5.867	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.016	0.007	45.251	0.137	0.137	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.794	0.899	45.827	6.805	6.805	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.895	0.951	49.916	5.938	5.938	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.005	0.016	52.240	0.128	0.128	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.827	0.912	52.813	5.633	5.633	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.061	0.044	48.903	0.014	0.014	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.787	-0.880	50.377	-5.911	-5.911	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	0.000	45.127	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.015	0.006	40.860	0.087	0.087	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.006	0.016	38.706	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.032	-0.002	35.788	0.053	0.053	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.718	-0.798	31.503	-9.450	-9.450	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.085	0.069	30.792	0.144	0.144	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.039	0.028	28.583	0.153	0.153	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.018	-0.023	30.667	0.109	0.109	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.002	-0.014	33.372	0.241	0.241	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.906	0.941	31.709	9.389	9.389	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.047	0.036	32.579	0.170	0.170	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.016	-0.001	34.548	0.221	0.221	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.010	0.010	38.147	0.221	0.221	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.034	-0.007	36.220	0.184	0.184	0.000	0.000	0.000	0.000
174	A	174	LYN	0	-0.004	0.047	38.376	0.162	0.162	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.044	-0.024	40.688	0.433	0.433	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.048	0.024	43.548	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.750	-0.879	44.715	-6.575	-6.575	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.018	0.027	43.387	0.117	0.117	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.007	-0.004	42.316	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.028	0.025	36.274	0.056	0.056	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.032	-0.017	40.447	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.038	-0.018	37.990	0.096	0.096	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.005	-0.008	36.476	-0.126	-0.126	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.017	0.003	30.719	0.151	0.151	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.004	0.015	33.758	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.025	-0.016	32.212	-0.136	-0.136	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.031	0.004	28.937	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.741	-0.821	25.044	-11.402	-11.402	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.051	-0.022	22.112	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	190	TYR	0	0.022	0.033	19.420	-0.215	-0.215	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.037	0.010	16.471	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.025	-0.007	10.562	0.115	0.115	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.023	11.570	-0.545	-0.545	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.007	-0.014	6.105	-0.796	-0.796	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.757	0.869	3.527	46.022	46.162	0.000	-0.028	-0.111	0.000
196	A	196	LYS	1	0.899	0.943	6.792	17.109	17.109	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.736	-0.835	5.458	-34.092	-34.092	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.788	-0.871	2.664	-77.869	-76.020	1.421	-1.396	-1.874	-0.017
199	A	199	THR	0	0.072	0.011	4.237	0.443	0.531	-0.001	-0.010	-0.077	0.000
200	A	200	ASP	-1	-0.662	-0.824	2.176	-108.932	-103.227	3.644	-5.012	-4.337	-0.075
201	A	201	LEU	0	0.000	-0.011	2.428	6.145	6.899	0.649	-0.367	-1.036	0.000
202	A	202	LEU	0	-0.001	0.019	4.297	5.905	5.986	0.000	-0.022	-0.059	0.000
203	A	203	GLU	-1	-0.703	-0.773	7.472	-20.604	-20.604	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.017	0.008	7.157	2.550	2.550	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.033	0.003	7.605	2.953	2.953	0.000	0.000	0.000	0.000
206	A	206	ASN	0	0.006	0.006	10.203	2.797	2.797	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.000	-0.017	12.115	2.427	2.427	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.023	0.024	12.121	1.492	1.492	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.036	-0.014	14.406	1.418	1.418	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.887	0.966	14.135	19.982	19.982	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.834	-0.918	17.018	-16.040	-16.040	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.033	-0.016	17.605	0.885	0.885	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.832	0.903	20.468	14.479	14.479	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.805	0.931	22.267	13.852	13.852	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.005	-0.036	24.390	0.071	0.071	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.033	-0.013	27.906	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.017	0.013	30.422	0.263	0.263	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.690	-0.813	27.139	-10.899	-10.899	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.012	-0.001	26.979	0.022	0.022	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.015	0.000	29.409	0.151	0.151	0.000	0.000	0.000	0.000
221	A	221	ILE	0	0.019	0.001	31.139	0.239	0.239	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.693	-0.794	25.707	-12.057	-12.057	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.877	0.974	30.388	8.723	8.723	0.000	0.000	0.000	0.000
224	A	224	TRP	0	-0.010	-0.003	33.119	0.204	0.204	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.025	0.012	33.417	0.292	0.292	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.034	0.016	30.453	-0.347	-0.347	0.000	0.000	0.000	0.000
227	A	0	NME	0	0.006	0.009	31.606	0.333	0.333	0.000	0.000	0.000	0.000
228	A	301	HOH	0	-0.039	-0.028	31.068	-0.117	-0.117	0.000	0.000	0.000	0.000
229	A	302	HOH	0	-0.011	-0.010	13.254	0.404	0.404	0.000	0.000	0.000	0.000
230	A	303	HOH	0	0.009	-0.004	16.342	0.074	0.074	0.000	0.000	0.000	0.000
231	A	304	HOH	0	0.032	0.005	22.038	-0.090	-0.090	0.000	0.000	0.000	0.000
232	A	305	HOH	0	-0.058	-0.039	14.380	0.568	0.568	0.000	0.000	0.000	0.000
233	A	306	HOH	0	-0.041	-0.031	22.208	-0.070	-0.070	0.000	0.000	0.000	0.000
234	A	307	HOH	0	-0.010	-0.007	18.380	-0.399	-0.399	0.000	0.000	0.000	0.000
235	A	308	HOH	0	-0.025	-0.019	18.090	-0.179	-0.179	0.000	0.000	0.000	0.000
236	A	309	HOH	0	-0.014	-0.008	17.970	0.203	0.203	0.000	0.000	0.000	0.000
237	A	310	HOH	0	-0.020	-0.015	5.485	-0.986	-0.986	0.000	0.000	0.000	0.000
238	A	311	HOH	0	-0.013	-0.015	21.470	-0.098	-0.098	0.000	0.000	0.000	0.000
239	A	312	HOH	0	-0.032	-0.022	4.150	2.646	2.669	0.000	-0.007	-0.016	0.000
240	A	314	HOH	0	-0.060	-0.042	16.474	0.319	0.319	0.000	0.000	0.000	0.000
241	A	315	HOH	0	-0.057	-0.034	9.882	0.291	0.291	0.000	0.000	0.000	0.000
242	A	316	HOH	0	-0.019	-0.011	10.237	-0.679	-0.679	0.000	0.000	0.000	0.000
243	A	317	HOH	0	-0.001	-0.030	45.384	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	318	HOH	0	-0.029	-0.044	35.548	0.083	0.083	0.000	0.000	0.000	0.000
245	A	319	HOH	0	-0.048	-0.029	21.517	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	320	HOH	0	-0.001	0.009	18.021	-0.164	-0.164	0.000	0.000	0.000	0.000
247	A	321	HOH	0	0.000	0.002	23.722	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	322	HOH	0	0.001	0.002	26.538	0.026	0.026	0.000	0.000	0.000	0.000
249	A	323	HOH	0	-0.009	-0.010	28.574	0.087	0.087	0.000	0.000	0.000	0.000
250	A	324	HOH	0	-0.024	-0.028	15.435	0.346	0.346	0.000	0.000	0.000	0.000
251	A	325	HOH	0	-0.010	-0.005	38.504	0.078	0.078	0.000	0.000	0.000	0.000
252	A	326	HOH	0	0.017	0.017	24.354	-0.141	-0.141	0.000	0.000	0.000	0.000
253	A	327	HOH	0	0.012	0.004	18.306	0.313	0.313	0.000	0.000	0.000	0.000
254	A	328	HOH	0	-0.003	-0.002	19.272	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	329	HOH	0	-0.013	-0.001	22.241	0.180	0.180	0.000	0.000	0.000	0.000
256	A	330	HOH	0	-0.012	-0.007	28.539	0.166	0.166	0.000	0.000	0.000	0.000
257	A	331	HOH	0	0.007	0.002	9.091	0.455	0.455	0.000	0.000	0.000	0.000
258	A	332	HOH	0	-0.059	-0.048	15.901	0.309	0.309	0.000	0.000	0.000	0.000
259	A	333	HOH	0	-0.003	-0.003	15.746	0.387	0.387	0.000	0.000	0.000	0.000
260	A	334	HOH	0	0.004	-0.008	34.565	0.025	0.025	0.000	0.000	0.000	0.000
261	A	335	HOH	0	-0.066	-0.059	23.318	0.186	0.186	0.000	0.000	0.000	0.000
262	A	336	HOH	0	-0.030	-0.022	31.618	0.124	0.124	0.000	0.000	0.000	0.000
263	A	337	HOH	0	-0.047	-0.026	30.519	0.119	0.119	0.000	0.000	0.000	0.000
264	A	338	HOH	0	-0.001	-0.005	12.617	0.113	0.113	0.000	0.000	0.000	0.000
265	A	339	HOH	0	0.066	0.043	22.254	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	340	HOH	0	-0.021	-0.028	13.657	0.510	0.510	0.000	0.000	0.000	0.000
267	A	341	HOH	0	-0.049	-0.031	18.315	0.221	0.221	0.000	0.000	0.000	0.000
268	A	342	HOH	0	-0.003	-0.007	14.951	0.254	0.254	0.000	0.000	0.000	0.000
269	A	343	HOH	0	0.028	0.022	22.700	-0.170	-0.170	0.000	0.000	0.000	0.000
270	A	344	HOH	0	-0.032	-0.022	17.441	0.331	0.331	0.000	0.000	0.000	0.000
271	A	345	HOH	0	-0.008	-0.014	23.398	0.144	0.144	0.000	0.000	0.000	0.000
272	A	346	HOH	0	0.007	0.006	50.934	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	347	HOH	0	-0.034	-0.020	16.212	0.165	0.165	0.000	0.000	0.000	0.000
274	A	348	HOH	0	-0.032	-0.020	3.348	4.931	5.079	0.001	-0.062	-0.087	0.000
275	A	349	HOH	0	-0.023	-0.016	20.456	0.048	0.048	0.000	0.000	0.000	0.000
276	A	350	HOH	0	-0.028	-0.035	26.022	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	351	HOH	0	-0.035	-0.021	16.775	0.114	0.114	0.000	0.000	0.000	0.000
278	A	352	HOH	0	-0.045	-0.048	25.717	0.031	0.031	0.000	0.000	0.000	0.000
279	A	353	HOH	0	0.014	0.003	16.949	-0.303	-0.303	0.000	0.000	0.000	0.000
280	A	354	HOH	0	-0.036	-0.059	17.522	-0.304	-0.304	0.000	0.000	0.000	0.000
281	A	355	HOH	0	-0.016	-0.010	49.316	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	356	HOH	0	0.046	0.038	35.674	0.053	0.053	0.000	0.000	0.000	0.000
283	A	357	HOH	0	0.007	-0.007	25.803	-0.208	-0.208	0.000	0.000	0.000	0.000
284	A	358	HOH	0	0.023	0.018	24.710	-0.201	-0.201	0.000	0.000	0.000	0.000
285	A	359	HOH	0	-0.021	-0.020	20.187	0.304	0.304	0.000	0.000	0.000	0.000
286	A	362	HOH	0	-0.032	-0.065	14.443	-0.243	-0.243	0.000	0.000	0.000	0.000
287	A	370	HOH	0	-0.041	-0.028	12.361	0.464	0.464	0.000	0.000	0.000	0.000
288	A	371	HOH	0	-0.069	-0.046	16.189	-0.109	-0.109	0.000	0.000	0.000	0.000
289	A	373	HOH	0	-0.043	-0.026	26.133	0.138	0.138	0.000	0.000	0.000	0.000
290	A	374	HOH	0	0.030	0.023	33.243	0.016	0.016	0.000	0.000	0.000	0.000
291	A	375	HOH	0	0.001	-0.001	27.371	0.110	0.110	0.000	0.000	0.000	0.000
292	A	376	HOH	0	0.001	-0.005	22.726	-0.122	-0.122	0.000	0.000	0.000	0.000
293	A	377	HOH	0	-0.028	-0.028	20.894	-0.078	-0.078	0.000	0.000	0.000	0.000
294	A	378	HOH	0	-0.026	-0.015	11.970	-0.531	-0.531	0.000	0.000	0.000	0.000
295	A	379	HOH	0	-0.048	-0.048	37.326	0.101	0.101	0.000	0.000	0.000	0.000
296	A	380	HOH	0	-0.034	-0.022	28.031	0.163	0.163	0.000	0.000	0.000	0.000
297	A	381	HOH	0	-0.006	0.000	35.725	0.084	0.084	0.000	0.000	0.000	0.000
298	A	382	HOH	0	0.029	0.021	28.819	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	384	HOH	0	-0.019	-0.019	21.177	0.041	0.041	0.000	0.000	0.000	0.000
300	A	385	HOH	0	-0.044	-0.028	51.113	0.024	0.024	0.000	0.000	0.000	0.000
301	A	387	HOH	0	0.035	0.020	19.210	-0.242	-0.242	0.000	0.000	0.000	0.000
302	A	388	HOH	0	-0.017	-0.012	12.719	-0.208	-0.208	0.000	0.000	0.000	0.000
303	A	389	HOH	0	-0.048	-0.039	14.634	0.213	0.213	0.000	0.000	0.000	0.000
304	A	390	HOH	0	0.033	0.007	28.854	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	392	HOH	0	0.059	0.034	27.294	-0.064	-0.064	0.000	0.000	0.000	0.000
306	A	393	HOH	0	-0.022	-0.027	16.693	-0.109	-0.109	0.000	0.000	0.000	0.000
307	A	397	HOH	0	-0.041	-0.025	13.415	-0.041	-0.041	0.000	0.000	0.000	0.000
308	A	398	HOH	0	0.037	0.023	21.317	0.093	0.093	0.000	0.000	0.000	0.000
309	A	400	HOH	0	-0.006	-0.010	39.307	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	401	HOH	0	-0.015	-0.015	22.357	-0.048	-0.048	0.000	0.000	0.000	0.000
311	A	402	HOH	0	-0.037	-0.027	3.948	1.557	1.601	0.000	-0.009	-0.035	0.000
312	A	404	HOH	0	-0.063	-0.049	29.410	0.112	0.112	0.000	0.000	0.000	0.000
313	A	405	HOH	0	0.050	0.027	25.211	-0.134	-0.134	0.000	0.000	0.000	0.000
314	A	408	HOH	0	0.021	0.002	42.354	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	409	HOH	0	-0.029	-0.021	17.584	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	410	HOH	0	-0.003	0.004	51.908	0.031	0.031	0.000	0.000	0.000	0.000
317	A	411	HOH	0	-0.029	-0.022	28.831	0.117	0.117	0.000	0.000	0.000	0.000
318	A	412	HOH	0	-0.056	-0.053	52.585	0.010	0.010	0.000	0.000	0.000	0.000
319	A	413	HOH	0	-0.050	-0.032	26.140	-0.105	-0.105	0.000	0.000	0.000	0.000
320	A	414	HOH	0	-0.035	-0.028	28.300	-0.043	-0.043	0.000	0.000	0.000	0.000
321	A	416	HOH	0	-0.031	-0.022	15.234	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	419	HOH	0	-0.052	-0.038	20.293	0.124	0.124	0.000	0.000	0.000	0.000
323	A	420	HOH	0	-0.002	-0.001	1.793	-15.450	-27.812	20.694	-5.336	-2.995	-0.042
324	A	421	HOH	0	-0.055	-0.047	26.399	0.168	0.168	0.000	0.000	0.000	0.000
325	A	422	HOH	0	0.008	0.030	29.221	0.068	0.068	0.000	0.000	0.000	0.000
326	A	425	HOH	0	-0.043	-0.020	23.532	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	427	HOH	0	-0.007	-0.009	30.582	0.118	0.118	0.000	0.000	0.000	0.000
328	A	428	HOH	0	-0.024	-0.036	54.987	0.031	0.031	0.000	0.000	0.000	0.000
329	A	429	HOH	0	-0.034	-0.031	27.244	0.004	0.004	0.000	0.000	0.000	0.000
330	A	430	HOH	0	0.006	0.004	21.870	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	434	HOH	0	-0.034	-0.024	28.676	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	439	HOH	0	-0.028	-0.012	22.677	0.093	0.093	0.000	0.000	0.000	0.000
333	A	442	HOH	0	-0.031	-0.026	12.748	-0.032	-0.032	0.000	0.000	0.000	0.000
334	A	443	HOH	0	-0.143	-0.107	10.422	-0.483	-0.483	0.000	0.000	0.000	0.000
335	A	447	HOH	0	-0.032	-0.017	48.761	0.019	0.019	0.000	0.000	0.000	0.000
336	A	449	HOH	0	0.005	-0.009	14.960	0.065	0.065	0.000	0.000	0.000	0.000
337	A	450	HOH	0	-0.015	-0.010	13.179	-0.089	-0.089	0.000	0.000	0.000	0.000
338	A	451	HOH	0	-0.040	-0.028	24.673	-0.229	-0.229	0.000	0.000	0.000	0.000
339	A	454	HOH	0	-0.015	-0.008	7.310	0.933	0.933	0.000	0.000	0.000	0.000
340	A	456	HOH	0	0.016	0.014	54.889	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	457	HOH	0	-0.007	-0.006	24.483	-0.170	-0.170	0.000	0.000	0.000	0.000
342	A	458	HOH	0	-0.022	-0.014	27.098	0.091	0.091	0.000	0.000	0.000	0.000
343	A	460	HOH	0	-0.045	-0.023	22.508	0.032	0.032	0.000	0.000	0.000	0.000
344	A	461	HOH	0	-0.068	-0.077	46.785	0.051	0.051	0.000	0.000	0.000	0.000
345	A	463	HOH	0	0.054	0.050	43.731	-0.069	-0.069	0.000	0.000	0.000	0.000
346	A	467	HOH	0	-0.048	-0.024	36.628	0.071	0.071	0.000	0.000	0.000	0.000
347	A	468	HOH	0	-0.025	-0.019	11.618	-0.215	-0.215	0.000	0.000	0.000	0.000
348	A	469	HOH	0	-0.048	-0.034	6.733	2.144	2.144	0.000	0.000	0.000	0.000
349	A	470	HOH	0	-0.002	0.011	13.268	-0.150	-0.150	0.000	0.000	0.000	0.000
350	A	472	HOH	0	-0.012	-0.017	20.128	-0.209	-0.209	0.000	0.000	0.000	0.000
351	A	473	HOH	0	0.029	0.022	33.064	0.087	0.087	0.000	0.000	0.000	0.000
352	A	474	HOH	0	-0.045	-0.036	45.098	0.052	0.052	0.000	0.000	0.000	0.000
353	A	475	HOH	0	-0.023	-0.016	29.382	0.156	0.156	0.000	0.000	0.000	0.000
354	A	476	HOH	0	-0.010	0.001	18.560	0.002	0.002	0.000	0.000	0.000	0.000
355	A	479	HOH	0	-0.032	-0.017	2.537	-3.290	-2.179	0.937	-0.975	-1.073	-0.010
356	A	480	HOH	0	-0.036	-0.019	46.092	-0.058	-0.058	0.000	0.000	0.000	0.000
357	A	485	HOH	0	0.039	0.027	50.215	-0.036	-0.036	0.000	0.000	0.000	0.000
358	A	486	HOH	0	-0.056	-0.044	28.467	0.037	0.037	0.000	0.000	0.000	0.000
359	A	488	HOH	0	-0.013	0.001	48.682	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	490	HOH	0	-0.025	-0.013	11.823	0.945	0.945	0.000	0.000	0.000	0.000
361	A	493	HOH	0	-0.014	-0.015	23.447	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	494	HOH	0	-0.045	-0.043	32.620	0.016	0.016	0.000	0.000	0.000	0.000
363	A	496	HOH	0	0.009	0.016	35.682	-0.093	-0.093	0.000	0.000	0.000	0.000
364	A	497	HOH	0	-0.006	-0.008	51.491	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	499	HOH	0	-0.057	-0.042	7.623	1.528	1.528	0.000	0.000	0.000	0.000
366	A	501	HOH	0	-0.038	-0.029	14.054	0.197	0.197	0.000	0.000	0.000	0.000
367	A	502	HOH	0	-0.048	-0.041	41.635	-0.036	-0.036	0.000	0.000	0.000	0.000
368	A	503	HOH	0	-0.026	-0.011	54.133	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	504	HOH	0	-0.071	-0.045	45.444	0.016	0.016	0.000	0.000	0.000	0.000
370	A	505	HOH	0	-0.047	-0.037	26.377	-0.120	-0.120	0.000	0.000	0.000	0.000
371	A	506	HOH	0	-0.034	-0.028	29.849	0.032	0.032	0.000	0.000	0.000	0.000
372	A	507	HOH	0	-0.029	-0.014	39.743	-0.073	-0.073	0.000	0.000	0.000	0.000
373	A	508	HOH	0	0.004	0.000	23.468	-0.038	-0.038	0.000	0.000	0.000	0.000
374	A	509	HOH	0	0.026	0.018	50.018	0.014	0.014	0.000	0.000	0.000	0.000
375	A	515	HOH	0	-0.010	-0.022	27.718	-0.065	-0.065	0.000	0.000	0.000	0.000
376	A	519	HOH	0	-0.005	-0.005	49.514	0.035	0.035	0.000	0.000	0.000	0.000
377	A	521	HOH	0	0.004	-0.005	51.322	0.019	0.019	0.000	0.000	0.000	0.000
378	A	523	HOH	0	0.009	0.015	30.703	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	525	HOH	0	-0.022	-0.013	29.930	0.115	0.115	0.000	0.000	0.000	0.000
380	A	526	HOH	0	-0.027	-0.038	37.476	-0.061	-0.061	0.000	0.000	0.000	0.000
381	A	527	HOH	0	-0.024	-0.021	40.041	-0.060	-0.060	0.000	0.000	0.000	0.000
382	A	528	HOH	0	-0.032	-0.021	36.353	-0.020	-0.020	0.000	0.000	0.000	0.000
383	A	530	HOH	0	0.060	0.023	31.980	-0.140	-0.140	0.000	0.000	0.000	0.000
384	A	531	HOH	0	-0.019	-0.003	7.793	0.716	0.716	0.000	0.000	0.000	0.000
385	A	532	HOH	0	-0.048	-0.041	31.472	-0.104	-0.104	0.000	0.000	0.000	0.000
386	A	534	HOH	0	-0.041	-0.042	43.136	0.053	0.053	0.000	0.000	0.000	0.000
387	A	538	HOH	0	-0.048	-0.034	50.632	0.035	0.035	0.000	0.000	0.000	0.000
388	A	540	HOH	0	-0.021	-0.028	8.124	0.120	0.120	0.000	0.000	0.000	0.000
389	A	542	HOH	0	-0.037	-0.023	10.917	0.583	0.583	0.000	0.000	0.000	0.000
390	A	543	HOH	0	-0.032	-0.033	34.809	-0.069	-0.069	0.000	0.000	0.000	0.000
391	A	547	HOH	0	-0.062	-0.056	50.221	0.022	0.022	0.000	0.000	0.000	0.000
392	A	548	HOH	0	0.056	0.042	40.278	0.093	0.093	0.000	0.000	0.000	0.000
393	A	551	HOH	0	-0.013	-0.015	35.578	0.058	0.058	0.000	0.000	0.000	0.000
394	A	552	HOH	0	-0.041	-0.033	18.177	0.176	0.176	0.000	0.000	0.000	0.000
395	A	560	HOH	0	0.052	0.059	32.686	0.083	0.083	0.000	0.000	0.000	0.000
396	A	566	HOH	0	-0.019	-0.015	34.978	0.085	0.085	0.000	0.000	0.000	0.000
397	A	569	HOH	0	-0.038	-0.020	48.674	0.047	0.047	0.000	0.000	0.000	0.000
398	A	577	HOH	0	-0.032	-0.026	15.227	0.412	0.412	0.000	0.000	0.000	0.000
399	A	579	HOH	0	0.000	-0.004	40.393	-0.086	-0.086	0.000	0.000	0.000	0.000
400	A	581	HOH	0	-0.018	-0.022	47.275	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	584	HOH	0	-0.038	-0.020	52.993	-0.032	-0.032	0.000	0.000	0.000	0.000
402	A	586	HOH	0	-0.035	-0.021	19.287	-0.098	-0.098	0.000	0.000	0.000	0.000
403	A	588	HOH	0	-0.014	-0.014	41.514	0.023	0.023	0.000	0.000	0.000	0.000
404	A	590	HOH	0	-0.018	-0.005	33.899	-0.131	-0.131	0.000	0.000	0.000	0.000
405	A	591	HOH	0	-0.030	-0.020	21.091	0.081	0.081	0.000	0.000	0.000	0.000
406	A	592	HOH	0	-0.016	-0.016	13.211	-0.042	-0.042	0.000	0.000	0.000	0.000
407	A	596	HOH	0	-0.046	-0.059	50.643	-0.053	-0.053	0.000	0.000	0.000	0.000
408	A	598	HOH	0	0.002	0.004	49.806	0.032	0.032	0.000	0.000	0.000	0.000
409	A	599	HOH	0	-0.005	0.005	54.615	0.037	0.037	0.000	0.000	0.000	0.000
410	A	600	HOH	0	-0.037	-0.030	2.838	1.307	2.892	0.071	-0.961	-0.695	-0.009
411	A	602	HOH	0	0.039	0.000	33.843	0.023	0.023	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.040	-0.025	27.893	-0.116	-0.116	0.000	0.000	0.000	0.000
413	A	605	HOH	0	-0.008	-0.006	22.316	0.067	0.067	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.047	-0.039	39.501	-0.065	-0.065	0.000	0.000	0.000	0.000
415	A	609	HOH	0	0.030	0.024	23.459	-0.134	-0.134	0.000	0.000	0.000	0.000
416	A	614	HOH	0	-0.057	-0.042	49.714	0.052	0.052	0.000	0.000	0.000	0.000
417	A	618	HOH	0	-0.029	-0.019	48.569	0.018	0.018	0.000	0.000	0.000	0.000
418	A	619	HOH	0	-0.012	-0.041	34.140	-0.030	-0.030	0.000	0.000	0.000	0.000
419	A	620	HOH	0	0.006	0.002	44.324	-0.064	-0.064	0.000	0.000	0.000	0.000
420	A	621	HOH	0	0.009	0.000	37.384	0.063	0.063	0.000	0.000	0.000	0.000
421	A	622	HOH	0	0.041	0.029	19.877	0.003	0.003	0.000	0.000	0.000	0.000
422	A	625	HOH	0	-0.056	-0.032	44.986	0.053	0.053	0.000	0.000	0.000	0.000
423	A	626	HOH	0	-0.032	-0.036	32.297	-0.087	-0.087	0.000	0.000	0.000	0.000
424	A	629	HOH	0	-0.014	-0.021	30.937	0.141	0.141	0.000	0.000	0.000	0.000
425	A	633	HOH	0	-0.032	-0.017	36.653	-0.091	-0.091	0.000	0.000	0.000	0.000
426	A	634	HOH	0	-0.037	-0.045	42.270	0.043	0.043	0.000	0.000	0.000	0.000
427	A	636	HOH	0	-0.049	-0.051	54.277	0.022	0.022	0.000	0.000	0.000	0.000
428	A	638	HOH	0	-0.022	-0.024	53.480	0.020	0.020	0.000	0.000	0.000	0.000
429	A	640	HOH	0	-0.033	-0.030	53.736	0.048	0.048	0.000	0.000	0.000	0.000
430	A	643	HOH	0	0.004	0.000	11.083	0.841	0.841	0.000	0.000	0.000	0.000
431	A	644	HOH	0	-0.039	-0.030	26.275	0.184	0.184	0.000	0.000	0.000	0.000
432	A	648	HOH	0	0.033	0.057	16.922	0.130	0.130	0.000	0.000	0.000	0.000
433	A	651	HOH	0	-0.139	-0.124	34.149	-0.077	-0.077	0.000	0.000	0.000	0.000
434	A	652	HOH	0	-0.004	-0.004	40.645	0.007	0.007	0.000	0.000	0.000	0.000
435	A	654	HOH	0	-0.047	-0.042	51.225	-0.034	-0.034	0.000	0.000	0.000	0.000
436	A	656	HOH	0	0.037	0.030	60.019	-0.035	-0.035	0.000	0.000	0.000	0.000
437	A	658	HOH	0	0.000	0.013	28.617	0.122	0.122	0.000	0.000	0.000	0.000
438	A	659	HOH	0	0.007	0.025	36.548	-0.044	-0.044	0.000	0.000	0.000	0.000
439	A	661	HOH	0	-0.014	-0.032	23.803	-0.223	-0.223	0.000	0.000	0.000	0.000
440	A	663	HOH	0	0.043	0.030	26.719	0.160	0.160	0.000	0.000	0.000	0.000
441	A	665	HOH	0	-0.063	-0.067	29.663	-0.073	-0.073	0.000	0.000	0.000	0.000
442	A	667	HOH	0	-0.046	-0.038	46.256	-0.036	-0.036	0.000	0.000	0.000	0.000
443	A	669	HOH	0	0.019	0.017	11.250	0.462	0.462	0.000	0.000	0.000	0.000
444	A	672	HOH	0	-0.044	-0.042	3.504	0.450	0.808	0.005	-0.186	-0.176	-0.001
445	A	675	HOH	0	0.002	0.003	7.804	-0.431	-0.431	0.000	0.000	0.000	0.000
446	A	676	HOH	0	0.005	0.016	13.389	0.171	0.171	0.000	0.000	0.000	0.000
447	A	681	HOH	0	-0.046	-0.036	24.384	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	685	HOH	0	0.024	0.016	46.154	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	687	HOH	0	0.008	0.028	44.834	0.055	0.055	0.000	0.000	0.000	0.000
450	A	691	HOH	0	-0.008	-0.030	33.188	-0.043	-0.043	0.000	0.000	0.000	0.000
451	A	693	HOH	0	0.005	0.014	25.083	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	695	HOH	0	-0.028	-0.026	43.714	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	696	HOH	0	-0.033	-0.033	36.628	0.087	0.087	0.000	0.000	0.000	0.000
454	A	700	HOH	0	-0.004	-0.024	35.752	-0.027	-0.027	0.000	0.000	0.000	0.000
455	A	701	HOH	0	-0.024	-0.046	9.117	0.375	0.375	0.000	0.000	0.000	0.000
456	A	702	HOH	0	-0.140	-0.142	13.961	0.462	0.462	0.000	0.000	0.000	0.000
457	A	703	HOH	0	0.065	0.090	13.627	0.313	0.313	0.000	0.000	0.000	0.000
458	B	338	HOH	0	0.028	0.013	21.185	-0.053	-0.053	0.000	0.000	0.000	0.000
459	B	419	HOH	0	0.048	0.035	35.930	0.089	0.089	0.000	0.000	0.000	0.000
460	B	452	HOH	0	-0.026	-0.016	27.637	-0.169	-0.169	0.000	0.000	0.000	0.000
461	B	461	HOH	0	0.067	0.090	15.985	-0.456	-0.456	0.000	0.000	0.000	0.000
462	B	627	HOH	0	0.018	0.010	34.949	-0.035	-0.035	0.000	0.000	0.000	0.000
463	B	629	HOH	0	-0.039	-0.019	26.232	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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