FMO DATABASE

FMODB ID: JM5R9

Calculation Name: 6X1B-AD-Xray194

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 6X1B

Chain ID: AD

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-02-02

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	449
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5900583.977092
FMO2-HF: Nuclear repulsion	5754724.658733
FMO2-HF: Total energy	-145859.318359
FMO2-MP2: Total energy	-146283.314444

3D Structure

Snapshot

Ligand structure

Ligand Interaction

binding energy with nucleotide (frag 1-348 : frag 349-352)

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.
34.6920	50.4580	49.8365	-17.8703	-47.7322	-0.0564

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA )

Summations of interaction energy for fragment #1(A:0: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.
-121.733	-121.55	8.626	-4.296	-4.512	-0.037

Interaction energy analysis for fragmet #1(A:0:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.891

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	2	SER	0	0.067	0.022	3.831	-0.550	0.455	0.005	-0.346	-0.663	0.000
4	A	3	LEU	0	0.056	0.045	6.287	1.586	1.586	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.749	-0.875	8.173	-27.210	-27.210	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.067	-0.049	9.042	0.595	0.595	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.025	0.000	8.424	2.329	2.329	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.035	0.012	11.257	2.227	2.227	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.030	0.035	13.884	1.761	1.761	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.046	-0.013	12.904	2.540	2.540	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.010	0.012	15.051	1.239	1.239	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.003	0.007	17.573	1.136	1.136	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.073	-0.051	18.603	1.662	1.662	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.899	0.951	18.344	15.368	15.368	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.031	0.045	20.446	0.407	0.407	0.000	0.000	0.000	0.000
16	A	15	HIS	1	0.788	0.873	16.839	17.166	17.166	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.014	-0.001	9.292	-0.323	-0.323	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.848	-0.908	14.298	-15.900	-15.900	0.000	0.000	0.000	0.000
19	A	18	GLY	0	-0.011	0.007	12.020	0.520	0.520	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.062	-0.039	13.092	0.769	0.769	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.012	-0.010	12.903	-1.015	-1.015	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.063	0.034	13.549	1.423	1.423	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.986	-0.995	11.372	-26.709	-26.709	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.001	0.004	14.371	1.602	1.602	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.009	-0.011	14.956	-1.338	-1.338	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.002	0.007	13.032	0.513	0.513	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.006	0.002	15.475	0.077	0.077	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.005	0.004	11.756	-0.188	-0.188	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.034	0.023	16.148	0.212	0.212	0.000	0.000	0.000	0.000
30	A	29	ASN	0	0.020	0.015	19.418	0.342	0.342	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.034	0.011	17.613	-2.026	-2.026	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.036	0.027	18.732	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.037	-0.009	14.032	-0.597	-0.597	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.035	0.010	16.793	0.763	0.763	0.000	0.000	0.000	0.000
35	A	34	THR	0	-0.004	0.004	17.323	-0.975	-0.975	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.979	1.002	19.143	14.759	14.759	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.016	0.022	21.996	-0.384	-0.384	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.929	-0.917	24.654	-10.976	-10.976	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.057	-0.035	26.020	0.384	0.384	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.008	0.008	26.743	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.873	-0.935	22.430	-14.376	-14.376	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.027	-0.016	22.543	0.540	0.540	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.935	-0.986	21.368	-14.316	-14.316	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.062	-0.033	16.979	0.162	0.162	0.000	0.000	0.000	0.000
45	A	44	PHE	0	-0.017	-0.019	15.677	-0.408	-0.408	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.887	-0.932	18.764	-13.513	-13.513	0.000	0.000	0.000	0.000
47	A	46	ASN	0	-0.064	-0.028	16.319	0.031	0.031	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.940	0.960	18.620	13.264	13.264	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.024	-0.020	16.608	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.001	-0.007	18.128	0.151	0.151	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.032	-0.003	12.619	-0.467	-0.467	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.029	0.007	11.088	0.708	0.708	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.071	0.045	12.674	-1.120	-1.120	0.000	0.000	0.000	0.000
54	A	53	ASN	0	0.024	0.003	7.136	2.645	2.645	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.014	-0.011	7.616	-2.559	-2.559	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.029	0.014	9.406	-0.218	-0.218	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.046	0.026	11.181	0.692	0.692	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.809	-0.893	5.809	-53.730	-53.730	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.032	-0.029	9.857	0.984	0.984	0.000	0.000	0.000	0.000
60	A	59	TRP	0	0.066	0.043	11.869	0.903	0.903	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.002	0.025	12.479	1.383	1.383	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.800	0.903	6.418	40.540	40.540	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.913	0.966	13.248	17.085	17.085	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.014	0.008	16.516	0.582	0.582	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.025	0.008	18.853	0.523	0.523	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.946	0.977	20.913	14.667	14.667	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.014	0.011	23.891	-0.254	-0.254	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.005	0.019	21.985	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	68	PRO	0	0.022	0.002	25.123	0.328	0.328	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.726	-0.811	26.216	-10.447	-10.447	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.030	0.008	24.097	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.845	0.936	26.556	9.339	9.339	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.025	-0.002	29.646	0.170	0.170	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.036	-0.024	23.390	0.032	0.032	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.036	0.019	25.775	-0.472	-0.472	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.031	0.004	27.947	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.054	-0.018	28.881	0.253	0.253	0.000	0.000	0.000	0.000
78	A	77	GLY	0	-0.032	-0.013	28.094	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.056	-0.027	22.341	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.813	-0.898	21.524	-13.275	-13.275	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.061	-0.019	14.729	-0.938	-0.938	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.027	0.035	16.982	0.927	0.927	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.020	0.017	16.003	-1.250	-1.250	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.045	-0.023	12.108	1.703	1.703	0.000	0.000	0.000	0.000
85	A	84	THR	0	0.011	0.004	13.877	0.511	0.511	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.047	0.045	12.704	-0.668	-0.668	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.008	0.003	15.617	0.629	0.629	0.000	0.000	0.000	0.000
88	A	87	TRP	0	0.010	-0.013	15.660	-0.958	-0.958	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.735	-0.866	19.789	-11.985	-11.985	0.000	0.000	0.000	0.000
90	A	89	TYR	0	0.032	0.003	22.333	-0.422	-0.422	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.922	0.985	24.547	11.028	11.028	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.862	0.918	20.713	14.345	14.345	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.805	-0.816	22.129	-13.467	-13.467	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.036	0.006	18.663	-0.828	-0.828	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.028	-0.006	14.859	0.459	0.459	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.026	0.028	17.680	0.586	0.586	0.000	0.000	0.000	0.000
97	A	96	HIS	0	0.011	0.022	17.399	-0.193	-0.193	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.005	0.005	15.456	-0.936	-0.936	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.010	0.009	13.017	-1.032	-1.032	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.006	0.037	9.778	0.650	0.650	0.000	0.000	0.000	0.000
101	A	100	ILE	0	-0.017	-0.007	11.776	-0.475	-0.475	0.000	0.000	0.000	0.000
102	A	101	GLY	0	-0.010	-0.003	8.452	0.925	0.925	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.075	-0.035	8.389	0.740	0.740	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.014	0.018	5.583	-4.539	-4.539	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.029	-0.025	1.912	-20.273	-22.017	8.598	-3.487	-3.367	-0.034
106	A	105	MET	0	-0.042	-0.034	4.026	2.267	2.533	0.000	-0.087	-0.178	0.000
107	A	106	THR	0	0.060	-0.016	6.121	3.376	3.376	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.833	-0.862	7.097	-31.406	-31.406	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.031	0.022	9.250	-0.399	-0.399	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.025	-0.014	11.241	1.182	1.182	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.906	0.938	5.510	35.974	35.974	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.911	0.951	10.732	20.927	20.927	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.091	0.041	14.407	0.002	0.002	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.025	-0.016	17.333	0.375	0.375	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.805	-0.900	13.382	-21.476	-21.476	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.027	-0.001	17.871	0.356	0.356	0.000	0.000	0.000	0.000
117	A	116	ILE	0	0.013	-0.008	15.033	0.780	0.780	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.002	0.024	16.798	-0.207	-0.207	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.012	0.051	19.360	0.563	0.563	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.034	-0.029	21.992	0.543	0.543	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.035	0.030	18.692	0.226	0.226	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.023	0.021	22.690	0.291	0.291	0.000	0.000	0.000	0.000
123	A	122	VAL	0	-0.040	-0.018	18.872	-0.451	-0.451	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.012	0.001	20.783	0.641	0.641	0.000	0.000	0.000	0.000
125	A	124	PHE	0	-0.014	-0.033	20.369	-0.807	-0.807	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.763	-0.884	21.744	-12.416	-12.416	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.010	-0.026	23.373	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.727	0.846	23.982	12.261	12.261	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.063	-0.011	19.004	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.862	-0.929	22.323	-12.049	-12.049	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.003	-0.006	21.622	-0.574	-0.574	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.001	-0.024	18.094	0.411	0.411	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.030	0.026	22.637	0.156	0.156	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.903	-0.964	25.611	-10.576	-10.576	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.055	-0.025	19.440	0.013	0.013	0.000	0.000	0.000	0.000
136	A	135	PHE	0	-0.007	0.012	23.451	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.830	0.908	25.578	9.966	9.966	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.021	-0.019	24.840	0.615	0.615	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.008	0.024	23.403	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.926	0.978	25.040	11.979	11.979	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.047	0.029	25.632	0.928	0.928	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.036	0.017	24.597	-0.642	-0.642	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.019	-0.006	25.002	0.589	0.589	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.033	0.000	25.180	-0.493	-0.493	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.020	0.016	25.361	0.408	0.408	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.009	-0.018	27.538	-0.298	-0.298	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.822	-0.909	29.735	-9.972	-9.972	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.030	0.011	32.321	0.343	0.343	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.004	-0.004	34.296	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.049	0.043	31.787	-0.160	-0.160	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.965	0.976	34.497	8.396	8.396	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.003	0.000	35.615	-0.190	-0.190	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.001	-0.001	32.308	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.002	0.008	36.628	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.002	0.007	35.885	-0.153	-0.153	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.009	0.018	35.580	0.188	0.188	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.012	0.006	35.539	-0.294	-0.294	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.020	0.012	34.312	0.052	0.052	0.000	0.000	0.000	0.000
159	A	158	PRO	0	-0.003	0.012	33.499	0.241	0.241	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.981	0.981	35.213	7.402	7.402	0.000	0.000	0.000	0.000
161	A	160	GLN	0	-0.007	0.011	33.964	0.069	0.069	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.037	-0.019	29.174	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.002	0.000	26.270	0.314	0.314	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.020	-0.023	25.542	-0.415	-0.415	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.030	-0.030	23.455	-0.290	-0.290	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.021	0.007	25.005	0.046	0.046	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.017	-0.001	26.728	0.395	0.395	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.055	-0.039	30.194	-0.222	-0.222	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.025	-0.005	31.584	0.329	0.329	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.012	-0.004	33.856	-0.160	-0.160	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.022	-0.014	34.180	0.103	0.103	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.917	-0.959	35.064	-7.767	-7.767	0.000	0.000	0.000	0.000
173	A	172	ALA	0	-0.012	-0.010	34.626	0.094	0.094	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.034	-0.016	29.399	-0.183	-0.183	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.878	0.942	32.152	9.169	9.169	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.015	-0.021	31.189	-0.306	-0.306	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.009	0.023	32.478	0.017	0.017	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.047	-0.032	28.630	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.050	-0.020	32.457	0.370	0.370	0.000	0.000	0.000	0.000
180	A	179	TYR	0	0.051	0.054	29.243	-0.382	-0.382	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.006	-0.004	30.450	0.482	0.482	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.987	1.002	29.843	9.730	9.730	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.823	0.953	28.391	10.975	10.975	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.053	0.016	29.422	-0.387	-0.387	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.891	-0.967	30.071	-9.849	-9.849	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.067	-0.044	30.168	0.234	0.234	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.043	-0.015	31.358	0.187	0.187	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.024	-0.007	32.890	-0.214	-0.214	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.076	-0.063	33.463	0.413	0.413	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.004	0.001	35.762	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.062	-0.034	33.255	0.024	0.024	0.000	0.000	0.000	0.000
192	A	191	PRO	0	-0.008	-0.001	37.554	0.157	0.157	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.925	-0.963	40.022	-7.018	-7.018	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.022	-0.035	37.902	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.068	-0.068	41.226	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	195	PHE	0	-0.015	0.000	35.861	-0.252	-0.252	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.028	-0.024	36.608	0.130	0.130	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.013	0.021	37.853	-0.209	-0.209	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.052	-0.055	33.976	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.721	0.848	36.083	7.291	7.291	0.000	0.000	0.000	0.000
201	A	200	ASN	0	0.022	0.016	36.905	0.055	0.055	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.032	0.012	38.839	0.127	0.127	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.010	0.009	40.264	0.293	0.293	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.968	-0.989	38.103	-8.353	-8.353	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.015	0.003	41.836	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.930	0.952	42.859	7.418	7.418	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.005	0.016	44.695	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.806	0.858	38.308	8.005	8.005	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.030	-0.046	46.380	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.018	0.005	49.786	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.009	0.020	52.539	0.047	0.047	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.738	-0.860	46.891	-6.981	-6.981	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.022	-0.009	51.288	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.783	-0.855	53.118	-5.600	-5.600	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.013	0.002	50.945	0.057	0.057	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.004	0.019	49.125	0.031	0.031	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-1.004	-0.998	53.641	-5.762	-5.762	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.035	-0.008	56.791	0.124	0.124	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.029	0.034	58.333	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	219	MET	0	0.016	0.005	55.083	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.878	-0.935	59.864	-5.067	-5.067	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.878	-0.955	63.246	-4.873	-4.873	0.000	0.000	0.000	0.000
223	A	222	PHE	0	-0.056	-0.020	54.830	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.018	-0.027	59.221	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.946	-0.955	61.079	-4.797	-4.797	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.917	0.966	60.937	5.178	5.178	0.000	0.000	0.000	0.000
227	A	226	TYR	0	-0.108	-0.106	56.987	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.835	0.936	60.459	4.854	4.854	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.003	-0.008	56.745	-0.052	-0.052	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.857	-0.944	60.635	-5.074	-5.074	0.000	0.000	0.000	0.000
231	A	230	GLY	0	-0.020	-0.005	62.582	0.007	0.007	0.000	0.000	0.000	0.000
232	A	231	TYR	0	0.013	-0.006	57.070	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.020	0.017	56.816	-0.101	-0.101	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.073	0.013	53.469	-0.110	-0.110	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.844	-0.929	55.114	-5.660	-5.660	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.039	0.027	53.954	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.023	-0.014	50.747	-0.130	-0.130	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.059	-0.027	50.428	-0.167	-0.167	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.038	-0.032	50.838	-0.112	-0.112	0.000	0.000	0.000	0.000
240	A	239	GLY	0	-0.017	0.009	52.590	-0.066	-0.066	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.880	-0.927	53.359	-5.433	-5.433	0.000	0.000	0.000	0.000
242	A	241	PHE	0	0.017	-0.004	51.121	-0.107	-0.107	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.073	-0.042	56.055	0.048	0.048	0.000	0.000	0.000	0.000
244	A	243	HIS	0	-0.016	-0.002	57.795	0.166	0.166	0.000	0.000	0.000	0.000
245	A	244	SER	0	0.015	0.041	55.638	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	245	GLN	0	0.032	0.024	50.394	-0.137	-0.137	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.038	0.054	49.317	0.089	0.089	0.000	0.000	0.000	0.000
248	A	247	GLY	0	-0.048	-0.025	51.807	-0.083	-0.083	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.003	-0.002	51.340	0.013	0.013	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.030	0.019	47.706	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	250	HIS	0	-0.038	-0.025	46.027	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	LEU	0	-0.011	-0.007	45.148	-0.168	-0.168	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.011	0.001	40.204	0.077	0.077	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.009	-0.003	44.163	0.037	0.037	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.027	0.016	46.885	0.130	0.130	0.000	0.000	0.000	0.000
256	A	255	LEU	0	-0.002	-0.003	43.297	0.057	0.057	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.006	-0.008	45.030	0.026	0.026	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.861	0.956	46.602	5.985	5.985	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.922	0.962	49.720	6.185	6.185	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.021	-0.005	44.210	0.050	0.050	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.918	0.967	48.354	6.132	6.132	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.939	-0.966	50.120	-5.891	-5.891	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.016	-0.025	51.776	0.141	0.141	0.000	0.000	0.000	0.000
264	A	263	PRO	0	-0.021	0.008	47.947	-0.094	-0.094	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.049	-0.036	44.571	0.102	0.102	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.914	-0.946	41.402	-7.862	-7.862	0.000	0.000	0.000	0.000
267	A	266	LEU	0	-0.043	-0.037	40.424	0.107	0.107	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.925	-0.958	37.164	-8.761	-8.761	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.808	-0.874	33.631	-9.439	-9.439	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.028	0.008	34.238	-0.303	-0.303	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.089	-0.036	31.645	-0.226	-0.226	0.000	0.000	0.000	0.000
272	A	271	PRO	0	0.023	0.028	29.218	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.034	-0.035	28.211	-0.487	-0.487	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.791	-0.886	28.200	-10.277	-10.277	0.000	0.000	0.000	0.000
275	A	274	SER	0	0.012	-0.011	29.799	-0.254	-0.254	0.000	0.000	0.000	0.000
276	A	275	THR	0	-0.011	-0.007	32.560	0.046	0.046	0.000	0.000	0.000	0.000
277	A	276	VAL	0	-0.008	0.000	35.618	0.234	0.234	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.806	0.955	32.518	9.360	9.360	0.000	0.000	0.000	0.000
279	A	278	ASN	0	0.068	0.028	37.222	0.355	0.355	0.000	0.000	0.000	0.000
280	A	279	TYR	0	0.018	0.022	36.448	-0.204	-0.204	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.074	0.041	40.464	0.207	0.207	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.034	-0.003	42.603	-0.075	-0.075	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.020	-0.020	45.162	0.181	0.181	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.778	-0.856	47.841	-6.256	-6.256	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.003	-0.003	49.681	0.078	0.078	0.000	0.000	0.000	0.000
286	A	285	GLN	0	-0.044	-0.003	51.420	0.057	0.057	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.073	-0.087	54.573	0.100	0.100	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.007	0.013	53.182	0.088	0.088	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.068	-0.061	53.277	-0.068	-0.068	0.000	0.000	0.000	0.000
290	A	289	SER	0	-0.021	-0.012	48.662	-0.147	-0.147	0.000	0.000	0.000	0.000
291	A	290	LYS	1	0.808	0.920	47.150	6.718	6.718	0.000	0.000	0.000	0.000
292	A	291	CYS	0	-0.033	-0.002	44.515	-0.085	-0.085	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.011	0.009	41.771	-0.222	-0.222	0.000	0.000	0.000	0.000
294	A	293	CYS	0	-0.024	-0.008	43.167	0.237	0.237	0.000	0.000	0.000	0.000
295	A	294	SER	0	-0.042	-0.005	41.773	-0.110	-0.110	0.000	0.000	0.000	0.000
296	A	295	VAL	0	0.017	0.010	41.065	0.210	0.210	0.000	0.000	0.000	0.000
297	A	296	ILE	0	0.005	0.004	39.990	-0.246	-0.246	0.000	0.000	0.000	0.000
298	A	297	ASP	-1	-0.754	-0.885	39.551	-7.696	-7.696	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.019	0.005	41.074	-0.165	-0.165	0.000	0.000	0.000	0.000
300	A	299	LEU	0	-0.015	0.002	43.632	0.067	0.067	0.000	0.000	0.000	0.000
301	A	300	LEU	0	-0.001	0.004	45.798	0.064	0.064	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.712	-0.850	49.257	-6.257	-6.257	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.782	-0.889	45.234	-6.970	-6.970	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.046	-0.021	47.905	0.036	0.036	0.000	0.000	0.000	0.000
305	A	304	VAL	0	0.000	-0.015	49.226	0.111	0.111	0.000	0.000	0.000	0.000
306	A	305	GLU	-1	-0.839	-0.855	49.759	-6.330	-6.330	0.000	0.000	0.000	0.000
307	A	306	ILE	0	-0.005	0.032	46.350	0.071	0.071	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.044	-0.018	50.912	0.089	0.089	0.000	0.000	0.000	0.000
309	A	308	LYS	1	0.897	0.950	53.433	5.671	5.671	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.009	0.003	53.149	0.129	0.129	0.000	0.000	0.000	0.000
311	A	310	GLN	0	-0.015	0.011	51.152	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	311	ASP	-1	-0.819	-0.837	55.601	-5.272	-5.272	0.000	0.000	0.000	0.000
313	A	312	LEU	0	0.029	0.041	57.488	-0.087	-0.087	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.062	-0.066	59.957	0.089	0.089	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.025	-0.007	58.111	0.071	0.071	0.000	0.000	0.000	0.000
316	A	315	VAL	0	0.034	0.051	59.124	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	316	SER	0	-0.023	-0.015	54.690	-0.063	-0.063	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.902	0.946	53.224	5.924	5.924	0.000	0.000	0.000	0.000
319	A	318	VAL	0	0.006	-0.004	46.894	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	319	VAL	0	-0.023	-0.008	48.664	0.061	0.061	0.000	0.000	0.000	0.000
321	A	320	LYS	1	0.901	0.963	43.691	7.141	7.141	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.042	0.021	44.244	0.133	0.133	0.000	0.000	0.000	0.000
323	A	322	THR	0	-0.021	-0.033	40.143	-0.120	-0.120	0.000	0.000	0.000	0.000
324	A	323	ILE	0	-0.003	-0.008	38.896	0.094	0.094	0.000	0.000	0.000	0.000
325	A	324	ASP	-1	-0.742	-0.850	34.612	-9.081	-9.081	0.000	0.000	0.000	0.000
326	A	325	TYR	0	-0.020	-0.033	33.654	-0.407	-0.407	0.000	0.000	0.000	0.000
327	A	326	THR	0	0.000	0.006	34.991	-0.101	-0.101	0.000	0.000	0.000	0.000
328	A	327	GLU	-1	-0.855	-0.877	36.977	-7.467	-7.467	0.000	0.000	0.000	0.000
329	A	328	ILE	0	-0.030	-0.006	37.669	-0.108	-0.108	0.000	0.000	0.000	0.000
330	A	329	SER	0	-0.030	-0.042	41.176	0.274	0.274	0.000	0.000	0.000	0.000
331	A	330	PHE	0	0.013	-0.003	43.868	-0.087	-0.087	0.000	0.000	0.000	0.000
332	A	331	MET	0	-0.042	-0.008	46.786	0.049	0.049	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.020	0.001	49.648	0.006	0.006	0.000	0.000	0.000	0.000
334	A	333	TRP	0	0.041	0.012	52.242	0.112	0.112	0.000	0.000	0.000	0.000
335	A	334	CYS	0	-0.037	-0.007	56.005	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	335	LYS	1	0.906	0.936	59.456	4.923	4.923	0.000	0.000	0.000	0.000
337	A	336	ASP	-1	-0.887	-0.938	63.089	-4.797	-4.797	0.000	0.000	0.000	0.000
338	A	337	GLY	0	-0.027	-0.023	63.957	0.044	0.044	0.000	0.000	0.000	0.000
339	A	338	HIS	1	0.845	0.951	61.751	5.128	5.128	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.004	-0.016	55.722	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	340	GLU	-1	-0.941	-0.978	57.911	-5.263	-5.263	0.000	0.000	0.000	0.000
342	A	341	THR	0	0.006	-0.022	52.517	-0.070	-0.070	0.000	0.000	0.000	0.000
343	A	342	PHE	0	0.035	-0.010	49.155	0.037	0.037	0.000	0.000	0.000	0.000
344	A	343	TYR	0	-0.006	0.028	46.477	0.014	0.014	0.000	0.000	0.000	0.000
345	A	344	PRO	0	0.009	0.008	42.596	0.035	0.035	0.000	0.000	0.000	0.000
346	A	345	LYS	1	0.963	0.975	42.625	7.208	7.208	0.000	0.000	0.000	0.000
347	A	346	LEU	0	-0.024	0.000	35.286	-0.071	-0.071	0.000	0.000	0.000	0.000
348	A	347	GLN	-1	-0.952	-0.974	34.247	-8.830	-8.830	0.000	0.000	0.000	0.000
349	D	401	p	1	-0.706	-0.741	48.816	-6.635	-6.635	0.000	0.000	0.000	0.000
350	D	401	G	-1	-0.320	-0.267	53.025	0.115	0.115	0.000	0.000	0.000	0.000
351	D	402	U	0	0.427	0.334	47.287	-0.013	-0.013	0.000	0.000	0.000	0.000
352	D	402	U	0	-0.340	-0.313	43.538	-0.200	-0.200	0.000	0.000	0.000	0.000
353	A	502	HOH	0	-0.067	-0.080	58.455	0.006	0.006	0.000	0.000	0.000	0.000
354	A	504	HOH	0	-0.100	-0.110	56.103	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	505	HOH	0	-0.002	-0.048	30.858	-0.043	-0.043	0.000	0.000	0.000	0.000
356	A	509	HOH	0	-0.046	-0.083	35.215	-0.056	-0.056	0.000	0.000	0.000	0.000
357	A	510	HOH	0	-0.079	-0.079	22.617	0.059	0.059	0.000	0.000	0.000	0.000
358	A	513	HOH	0	-0.077	-0.096	55.570	0.045	0.045	0.000	0.000	0.000	0.000
359	A	514	HOH	0	-0.045	-0.073	57.675	0.020	0.020	0.000	0.000	0.000	0.000
360	A	516	HOH	0	-0.014	-0.054	28.057	0.084	0.084	0.000	0.000	0.000	0.000
361	A	524	HOH	0	-0.048	-0.061	22.335	0.098	0.098	0.000	0.000	0.000	0.000
362	A	525	HOH	0	-0.001	-0.030	32.776	0.069	0.069	0.000	0.000	0.000	0.000
363	A	527	HOH	0	-0.021	-0.039	56.532	-0.020	-0.020	0.000	0.000	0.000	0.000
364	A	530	HOH	0	0.014	0.014	36.270	0.069	0.069	0.000	0.000	0.000	0.000
365	A	531	HOH	0	-0.025	-0.058	14.045	-0.647	-0.647	0.000	0.000	0.000	0.000
366	A	532	HOH	0	0.003	0.002	18.402	0.341	0.341	0.000	0.000	0.000	0.000
367	A	533	HOH	0	-0.074	-0.056	5.656	-1.480	-1.480	0.000	0.000	0.000	0.000
368	A	534	HOH	0	0.043	0.038	54.236	0.044	0.044	0.000	0.000	0.000	0.000
369	A	535	HOH	0	-0.039	-0.045	32.058	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	537	HOH	0	-0.050	-0.063	19.751	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	540	HOH	0	0.018	0.031	25.985	0.122	0.122	0.000	0.000	0.000	0.000
372	A	543	HOH	0	-0.008	-0.020	14.878	0.525	0.525	0.000	0.000	0.000	0.000
373	A	544	HOH	0	-0.038	-0.033	53.707	0.042	0.042	0.000	0.000	0.000	0.000
374	A	548	HOH	0	-0.060	-0.044	42.370	0.009	0.009	0.000	0.000	0.000	0.000
375	A	549	HOH	0	-0.050	-0.046	15.837	0.214	0.214	0.000	0.000	0.000	0.000
376	A	550	HOH	0	-0.022	-0.030	52.740	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	552	HOH	0	-0.057	-0.052	33.483	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	553	HOH	0	-0.008	-0.028	17.518	-0.466	-0.466	0.000	0.000	0.000	0.000
379	A	554	HOH	0	-0.033	-0.031	2.992	-1.665	-1.009	0.023	-0.376	-0.304	-0.003
380	A	557	HOH	0	-0.057	-0.057	21.280	0.218	0.218	0.000	0.000	0.000	0.000
381	A	559	HOH	0	-0.029	-0.027	22.374	-0.362	-0.362	0.000	0.000	0.000	0.000
382	A	561	HOH	0	0.062	0.090	62.670	0.047	0.047	0.000	0.000	0.000	0.000
383	A	565	HOH	0	0.035	0.028	24.924	0.100	0.100	0.000	0.000	0.000	0.000
384	A	566	HOH	0	0.001	0.006	19.751	0.017	0.017	0.000	0.000	0.000	0.000
385	A	568	HOH	0	-0.038	-0.026	11.525	0.275	0.275	0.000	0.000	0.000	0.000
386	A	569	HOH	0	-0.040	-0.024	16.924	-0.181	-0.181	0.000	0.000	0.000	0.000
387	A	574	HOH	0	-0.004	-0.019	24.367	-0.085	-0.085	0.000	0.000	0.000	0.000
388	A	575	HOH	0	-0.017	-0.011	20.629	-0.337	-0.337	0.000	0.000	0.000	0.000
389	A	576	HOH	0	0.015	0.015	39.968	0.073	0.073	0.000	0.000	0.000	0.000
390	A	578	HOH	0	-0.005	0.006	43.617	0.088	0.088	0.000	0.000	0.000	0.000
391	A	581	HOH	0	-0.003	-0.007	19.254	-0.310	-0.310	0.000	0.000	0.000	0.000
392	A	582	HOH	0	0.011	0.005	22.767	0.186	0.186	0.000	0.000	0.000	0.000
393	A	585	HOH	0	0.006	-0.007	36.025	0.014	0.014	0.000	0.000	0.000	0.000
394	A	591	HOH	0	0.023	0.040	22.810	-0.105	-0.105	0.000	0.000	0.000	0.000
395	A	592	HOH	0	-0.006	-0.017	36.503	0.031	0.031	0.000	0.000	0.000	0.000
396	A	593	HOH	0	0.020	0.011	19.254	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	594	HOH	0	-0.050	-0.032	11.748	0.759	0.759	0.000	0.000	0.000	0.000
398	A	597	HOH	0	0.035	0.026	30.966	-0.170	-0.170	0.000	0.000	0.000	0.000
399	A	600	HOH	0	-0.001	-0.008	25.103	-0.066	-0.066	0.000	0.000	0.000	0.000
400	A	603	HOH	0	-0.046	-0.029	16.583	-0.302	-0.302	0.000	0.000	0.000	0.000
401	A	605	HOH	0	-0.030	-0.038	23.979	0.183	0.183	0.000	0.000	0.000	0.000
402	A	606	HOH	0	-0.031	-0.017	33.991	-0.045	-0.045	0.000	0.000	0.000	0.000
403	A	607	HOH	0	0.033	0.019	35.007	-0.022	-0.022	0.000	0.000	0.000	0.000
404	A	608	HOH	0	-0.026	-0.020	53.422	0.003	0.003	0.000	0.000	0.000	0.000
405	A	610	HOH	0	-0.004	0.002	57.474	0.029	0.029	0.000	0.000	0.000	0.000
406	A	613	HOH	0	-0.033	-0.023	18.322	0.293	0.293	0.000	0.000	0.000	0.000
407	A	614	HOH	0	-0.055	-0.031	21.181	0.079	0.079	0.000	0.000	0.000	0.000
408	A	615	HOH	0	-0.050	-0.045	35.158	-0.016	-0.016	0.000	0.000	0.000	0.000
409	A	619	HOH	0	0.046	0.026	25.766	-0.094	-0.094	0.000	0.000	0.000	0.000
410	A	620	HOH	0	-0.051	-0.030	31.981	0.130	0.130	0.000	0.000	0.000	0.000
411	A	621	HOH	0	-0.001	-0.012	34.631	0.105	0.105	0.000	0.000	0.000	0.000
412	A	622	HOH	0	0.007	0.021	16.626	-0.090	-0.090	0.000	0.000	0.000	0.000
413	A	624	HOH	0	0.004	0.003	44.056	0.038	0.038	0.000	0.000	0.000	0.000
414	A	627	HOH	0	-0.031	-0.020	39.125	0.043	0.043	0.000	0.000	0.000	0.000
415	A	630	HOH	0	-0.035	-0.022	35.456	-0.097	-0.097	0.000	0.000	0.000	0.000
416	A	633	HOH	0	-0.019	-0.010	32.896	-0.114	-0.114	0.000	0.000	0.000	0.000
417	A	634	HOH	0	0.031	0.015	35.662	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	636	HOH	0	0.070	0.072	32.443	-0.051	-0.051	0.000	0.000	0.000	0.000
419	A	637	HOH	0	0.006	0.008	13.771	0.634	0.634	0.000	0.000	0.000	0.000
420	A	641	HOH	0	-0.048	-0.059	16.139	0.237	0.237	0.000	0.000	0.000	0.000
421	A	643	HOH	0	-0.027	-0.017	6.898	0.511	0.511	0.000	0.000	0.000	0.000
422	A	647	HOH	0	0.021	0.013	38.782	-0.037	-0.037	0.000	0.000	0.000	0.000
423	A	648	HOH	0	0.035	0.019	18.188	0.216	0.216	0.000	0.000	0.000	0.000
424	A	653	HOH	0	0.027	0.015	36.092	-0.061	-0.061	0.000	0.000	0.000	0.000
425	A	656	HOH	0	-0.062	-0.072	64.017	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	657	HOH	0	0.017	0.006	17.379	0.110	0.110	0.000	0.000	0.000	0.000
427	A	661	HOH	0	-0.021	-0.059	46.909	0.017	0.017	0.000	0.000	0.000	0.000
428	A	666	HOH	0	-0.002	-0.006	27.295	-0.078	-0.078	0.000	0.000	0.000	0.000
429	A	668	HOH	0	0.057	0.044	37.778	-0.098	-0.098	0.000	0.000	0.000	0.000
430	A	669	HOH	0	-0.076	-0.073	30.235	-0.043	-0.043	0.000	0.000	0.000	0.000
431	A	671	HOH	0	-0.033	-0.041	25.110	0.124	0.124	0.000	0.000	0.000	0.000
432	A	672	HOH	0	0.035	0.016	57.694	-0.014	-0.014	0.000	0.000	0.000	0.000
433	A	673	HOH	0	0.030	0.013	35.697	-0.036	-0.036	0.000	0.000	0.000	0.000
434	A	681	HOH	0	0.010	0.005	20.542	-0.371	-0.371	0.000	0.000	0.000	0.000
435	A	682	HOH	0	-0.008	-0.006	19.471	-0.342	-0.342	0.000	0.000	0.000	0.000
436	A	685	HOH	0	-0.030	-0.013	23.060	0.023	0.023	0.000	0.000	0.000	0.000
437	A	691	HOH	0	0.006	0.003	26.002	0.118	0.118	0.000	0.000	0.000	0.000
438	A	693	HOH	0	0.012	0.006	52.383	-0.048	-0.048	0.000	0.000	0.000	0.000
439	A	697	HOH	0	0.003	0.001	33.806	-0.064	-0.064	0.000	0.000	0.000	0.000
440	A	698	HOH	0	0.004	0.004	16.713	0.153	0.153	0.000	0.000	0.000	0.000
441	A	699	HOH	0	-0.015	-0.004	25.498	0.150	0.150	0.000	0.000	0.000	0.000
442	A	701	HOH	0	-0.012	-0.004	36.725	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	705	HOH	0	0.015	0.004	30.889	0.047	0.047	0.000	0.000	0.000	0.000
444	A	706	HOH	0	-0.007	-0.003	40.586	0.093	0.093	0.000	0.000	0.000	0.000
445	A	707	HOH	0	0.013	0.004	40.692	-0.031	-0.031	0.000	0.000	0.000	0.000
446	A	708	HOH	0	0.005	0.001	21.178	-0.080	-0.080	0.000	0.000	0.000	0.000
447	A	710	HOH	0	0.004	0.001	52.712	0.044	0.044	0.000	0.000	0.000	0.000
448	A	713	HOH	0	-0.019	-0.025	20.825	-0.356	-0.356	0.000	0.000	0.000	0.000
449	D	504	HOH	0	0.055	0.071	46.449	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA )