FMO DATABASE

FMODB ID: 46M2N

Calculation Name: 1EI1-A-Xray547

Preferred Name: DNA gyrase subunit B

Target Type: SINGLE PROTEIN

Ligand Name: phosphoaminophosphonic acid-adenylate ester | sulfate ion | glycerol

Ligand 3-letter code: ANP | SO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EI1

Chain ID: A

ChEMBL ID: CHEMBL1826

UniProt ID: P0AES6

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6273266.746757
FMO2-HF: Nuclear repulsion	6122515.524044
FMO2-HF: Total energy	-150751.222713
FMO2-MP2: Total energy	-151193.231184

3D Structure Molmil

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-49.534	-44.889	-0.024	-2.391	-2.232	-0.007

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.918

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	4	SER	0	-0.001	0.021	3.090	1.571	6.098	-0.023	-2.381	-2.124	-0.007
4	A	5	SER	0	-0.017	-0.013	5.029	2.499	2.617	-0.001	-0.010	-0.108	0.000
5	A	6	ASP	-1	-0.793	-0.878	8.113	-23.837	-23.837	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.012	-0.012	11.279	-0.409	-0.409	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.020	-0.023	12.798	1.326	1.326	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.072	-0.020	8.322	0.876	0.876	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.026	-0.004	11.117	0.257	0.257	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.942	0.980	14.207	17.491	17.491	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.015	0.001	16.326	0.284	0.284	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.054	-0.033	18.986	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.971	0.981	22.061	13.055	13.055	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.071	0.041	25.795	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.097	0.051	28.612	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.870	-0.921	23.235	-12.763	-12.763	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.040	-0.026	22.734	-0.560	-0.560	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.042	0.022	23.648	-0.366	-0.366	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.905	0.938	24.454	11.904	11.904	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.889	0.965	16.096	17.295	17.295	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.851	0.915	15.908	16.220	16.220	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.151	0.077	22.764	0.230	0.230	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.031	0.030	25.105	0.341	0.341	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.071	-0.035	24.049	0.061	0.061	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.023	-0.022	25.226	0.119	0.119	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.000	0.005	29.295	0.371	0.371	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.030	0.030	29.617	0.309	0.309	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.868	-0.940	28.939	-11.003	-11.003	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.022	-0.025	27.845	0.222	0.222	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.828	-0.874	29.007	-10.345	-10.345	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.739	-0.866	31.061	-9.123	-9.123	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.056	0.038	33.799	0.330	0.330	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.109	-0.075	33.852	0.349	0.349	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.027	0.007	32.843	0.196	0.196	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.027	-0.008	33.909	0.074	0.074	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.003	-0.014	36.049	0.407	0.407	0.000	0.000	0.000	0.000
37	A	38	HIS	0	0.007	0.011	35.475	0.225	0.225	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.054	-0.003	34.470	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.002	0.002	37.487	0.156	0.156	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.011	-0.008	40.085	0.204	0.204	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.787	-0.885	35.715	-8.622	-8.622	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.044	-0.019	39.706	0.089	0.089	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.017	-0.019	42.570	0.178	0.178	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.817	-0.924	42.051	-7.277	-7.277	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.064	-0.035	40.797	0.124	0.124	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.023	0.016	44.881	0.127	0.127	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.020	-0.009	47.454	0.154	0.154	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.709	-0.828	44.719	-7.020	-7.020	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.756	-0.847	48.294	-6.241	-6.241	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.021	0.017	50.964	0.146	0.146	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.004	-0.006	48.601	0.119	0.119	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.044	-0.018	51.363	0.071	0.071	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.003	0.010	53.272	0.085	0.085	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.052	-0.030	53.614	0.166	0.166	0.000	0.000	0.000	0.000
55	A	56	CYS	0	-0.053	-0.023	53.101	0.057	0.057	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.822	0.882	55.149	5.541	5.541	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.856	-0.897	56.301	-5.448	-5.448	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.024	0.019	49.908	-0.085	-0.085	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.068	-0.029	52.503	0.078	0.078	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.032	0.017	47.028	-0.112	-0.112	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.093	-0.061	48.624	0.182	0.182	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.055	0.043	45.279	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.032	-0.039	46.219	0.269	0.269	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.008	-0.011	46.558	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.790	-0.858	43.680	-7.178	-7.178	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.004	-0.013	41.160	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.043	-0.023	41.220	-0.151	-0.151	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.002	-0.001	42.611	0.188	0.188	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.014	0.001	43.891	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.007	-0.010	45.179	0.087	0.087	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.035	-0.017	47.746	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.769	-0.891	49.411	-6.396	-6.396	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.764	-0.862	52.164	-5.700	-5.700	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.044	0.023	52.595	0.074	0.074	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.754	0.824	50.359	6.308	6.308	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.023	0.030	50.646	0.036	0.036	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.029	0.017	43.842	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.003	-0.020	46.157	0.096	0.096	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.015	-0.022	46.857	-0.154	-0.154	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.001	0.007	48.338	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.030	-0.016	45.229	-0.117	-0.117	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.032	0.012	41.454	0.135	0.135	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.057	-0.038	44.296	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.914	-0.947	40.554	-7.424	-7.424	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.949	-0.984	36.777	-8.747	-8.747	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.027	0.002	39.999	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.005	0.007	39.472	0.153	0.153	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.002	0.004	42.629	0.030	0.030	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.041	0.009	42.645	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.023	-0.024	42.379	-0.156	-0.156	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.814	-0.902	38.781	-8.092	-8.092	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.007	0.016	38.070	-0.261	-0.261	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.025	-0.020	37.436	-0.220	-0.220	0.000	0.000	0.000	0.000
94	A	95	MET	0	-0.020	0.011	37.935	-0.147	-0.147	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.057	-0.050	34.250	-0.273	-0.273	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.030	-0.006	32.819	-0.407	-0.407	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.039	-0.018	28.205	0.107	0.107	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.076	-0.053	30.447	-0.405	-0.405	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.059	0.044	34.196	0.151	0.151	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.008	-0.015	37.415	0.024	0.024	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.035	-0.006	40.807	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.787	0.881	41.807	7.388	7.388	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.002	0.011	36.227	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.881	-0.940	41.709	-6.908	-6.908	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.831	-0.901	45.427	-6.370	-6.370	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.067	-0.025	48.381	0.265	0.265	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.041	-0.012	47.761	0.134	0.134	0.000	0.000	0.000	0.000
108	A	109	TYR	0	-0.032	-0.053	46.467	0.016	0.016	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.853	0.931	48.814	6.057	6.057	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.005	0.002	47.962	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.009	-0.003	44.188	0.115	0.115	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.059	0.023	43.618	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.061	-0.024	40.639	-0.277	-0.277	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.018	0.005	38.089	0.119	0.119	0.000	0.000	0.000	0.000
115	A	116	HIS	0	-0.033	-0.030	34.228	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.044	0.042	35.061	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.009	0.005	31.872	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.077	0.055	34.616	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.036	0.004	35.943	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.001	-0.004	34.019	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.010	-0.013	30.713	-0.292	-0.292	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.027	0.009	32.781	-0.166	-0.166	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.035	-0.016	35.160	0.016	0.016	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.046	-0.020	29.709	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.029	-0.011	28.182	-0.324	-0.324	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.017	-0.022	31.609	0.190	0.190	0.000	0.000	0.000	0.000
127	A	128	GLN	0	0.008	0.008	33.747	-0.307	-0.307	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.899	0.958	34.715	7.599	7.599	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.017	0.014	38.068	0.038	0.038	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.866	-0.919	40.049	-6.715	-6.715	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.025	0.017	42.818	0.013	0.013	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.023	-0.028	45.042	0.088	0.088	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.007	0.001	46.397	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.014	0.027	50.525	0.187	0.187	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.917	0.939	51.176	6.208	6.208	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.826	-0.902	53.922	-5.941	-5.941	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.063	0.054	57.677	0.048	0.048	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.799	0.881	55.631	5.510	5.510	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.001	0.003	53.268	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	141	HIS	1	0.844	0.915	49.916	6.150	6.150	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.855	0.912	47.678	6.633	6.633	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.055	-0.035	41.717	0.073	0.073	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.006	-0.006	40.935	0.048	0.048	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.002	-0.001	36.977	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.916	-0.968	35.706	-8.149	-8.149	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.033	0.040	30.533	-0.237	-0.237	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.034	0.022	31.389	-0.328	-0.328	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.022	-0.013	31.883	0.112	0.112	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.004	0.009	34.537	0.132	0.132	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.033	-0.029	36.198	0.023	0.023	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.028	-0.011	40.023	0.136	0.136	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.051	0.024	42.528	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.062	-0.017	43.743	0.127	0.127	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.047	0.039	46.114	0.123	0.123	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.034	-0.026	49.350	0.013	0.013	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.078	-0.058	51.558	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.024	0.017	54.490	0.068	0.068	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.794	-0.869	57.629	-5.433	-5.433	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.084	-0.059	57.090	0.027	0.027	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.916	-0.952	60.465	-4.946	-4.946	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.842	0.929	58.302	5.491	5.491	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.039	-0.019	55.527	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.052	0.034	53.146	0.060	0.060	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.066	-0.043	46.570	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.056	-0.015	47.146	0.023	0.023	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.039	0.016	41.942	-0.090	-0.090	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.871	0.918	44.402	7.022	7.022	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.024	0.013	38.129	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.015	-0.035	39.047	0.119	0.119	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.036	0.012	35.635	-0.198	-0.198	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.025	-0.030	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.029	0.002	31.950	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.990	-0.981	27.141	-11.392	-11.392	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.108	-0.049	26.896	-0.530	-0.530	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.031	-0.031	28.578	-0.212	-0.212	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.056	-0.057	27.906	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.066	-0.050	31.124	0.436	0.436	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.001	0.026	33.697	0.291	0.291	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.028	-0.022	34.194	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.919	-0.944	36.721	-7.368	-7.368	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.035	-0.021	39.448	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.858	-0.944	42.576	-7.134	-7.134	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.033	-0.062	44.397	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.899	-0.956	47.289	-6.547	-6.547	0.000	0.000	0.000	0.000
185	A	186	ILE	0	-0.023	-0.005	41.065	0.068	0.068	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.024	0.010	43.157	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.014	-0.002	46.281	0.081	0.081	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.838	0.930	45.032	7.110	7.110	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.807	0.897	43.713	7.172	7.172	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.030	0.000	47.083	0.062	0.062	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.909	0.981	49.830	6.108	6.108	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.806	-0.901	46.536	-6.767	-6.767	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.032	0.011	47.091	0.072	0.072	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.006	0.003	51.072	0.123	0.123	0.000	0.000	0.000	0.000
195	A	196	PHE	0	-0.049	-0.026	54.193	0.133	0.133	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.058	-0.026	49.269	0.071	0.071	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.857	-0.927	51.514	-6.212	-6.212	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.003	-0.003	54.870	0.062	0.062	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.008	0.003	58.626	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.039	-0.009	53.925	0.009	0.009	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.096	-0.066	57.217	0.010	0.010	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.054	0.011	51.733	-0.096	-0.096	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.798	0.893	54.522	5.499	5.499	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.004	0.009	49.177	-0.131	-0.131	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.803	0.895	51.768	5.825	5.825	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.718	-0.842	49.879	-6.709	-6.709	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.861	0.928	50.485	6.246	6.246	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.790	0.873	44.881	6.968	6.968	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.809	-0.906	51.103	-6.085	-6.085	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.037	-0.005	54.075	0.119	0.119	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.759	0.893	51.098	6.319	6.319	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.817	-0.913	54.642	-5.670	-5.670	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.838	-0.894	54.420	-5.793	-5.793	0.000	0.000	0.000	0.000
214	A	215	HIS	0	-0.040	-0.041	56.402	0.031	0.031	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.002	0.013	52.193	0.119	0.119	0.000	0.000	0.000	0.000
216	A	217	HIS	1	0.918	0.949	57.162	5.227	5.227	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.027	-0.014	56.623	0.092	0.092	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.856	-0.923	59.679	-5.035	-5.035	0.000	0.000	0.000	0.000
219	A	220	GLY	0	-0.033	-0.015	62.211	0.008	0.008	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.034	0.019	58.502	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.044	0.004	54.099	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.917	0.972	57.005	5.001	5.001	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.053	0.032	60.152	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.019	0.001	50.484	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.019	0.005	55.901	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.896	-0.948	57.619	-5.072	-5.072	0.000	0.000	0.000	0.000
227	A	228	TYR	0	-0.010	-0.018	54.426	0.048	0.048	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.038	-0.024	52.386	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.005	-0.013	56.024	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.920	0.985	58.284	5.528	5.528	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.030	-0.007	55.501	0.041	0.041	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.815	0.921	54.196	5.795	5.795	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.056	0.026	60.391	0.068	0.068	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.016	0.002	62.674	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.028	-0.016	62.856	0.091	0.091	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.073	-0.035	62.920	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.015	0.023	66.051	-0.056	-0.056	0.000	0.000	0.000	0.000
238	A	239	ASN	0	-0.016	-0.009	66.923	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.010	0.007	60.647	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.025	0.018	58.726	0.041	0.041	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.062	-0.085	58.490	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.015	0.018	55.899	0.081	0.081	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.032	0.015	57.957	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.052	-0.024	57.189	0.110	0.110	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.919	-0.959	55.293	-5.777	-5.777	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.914	0.958	55.575	5.478	5.478	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.872	-0.936	53.239	-5.908	-5.908	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.005	0.009	52.326	-0.117	-0.117	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.047	-0.035	48.605	-0.141	-0.141	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.048	0.031	51.789	0.134	0.134	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.059	-0.043	51.714	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.842	-0.904	53.384	-5.569	-5.569	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.023	-0.016	53.437	-0.156	-0.156	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.008	0.014	55.574	0.139	0.139	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.051	-0.026	56.022	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	257	GLN	0	-0.054	-0.040	57.910	0.142	0.142	0.000	0.000	0.000	0.000
257	A	258	TRP	0	0.025	0.001	57.740	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.027	-0.018	56.843	0.092	0.092	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.836	-0.946	60.514	-5.180	-5.180	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.005	0.018	57.793	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.014	-0.019	55.148	0.026	0.026	0.000	0.000	0.000	0.000
262	A	263	GLN	0	-0.029	-0.015	50.542	0.016	0.016	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.735	-0.816	47.895	-6.568	-6.568	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.096	-0.064	49.416	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.023	0.015	48.386	0.126	0.126	0.000	0.000	0.000	0.000
266	A	267	TYR	0	0.009	0.005	47.463	-0.137	-0.137	0.000	0.000	0.000	0.000
267	A	268	CYS	0	-0.016	0.001	44.977	0.137	0.137	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.008	0.005	45.184	-0.146	-0.146	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.012	-0.016	43.132	0.132	0.132	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.062	-0.046	44.605	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	272	ASN	0	0.061	0.027	46.183	-0.046	-0.046	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.027	0.040	40.331	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.001	0.012	41.824	0.067	0.067	0.000	0.000	0.000	0.000
274	A	275	GLN	0	-0.034	-0.004	40.154	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.797	0.873	34.699	8.938	8.938	0.000	0.000	0.000	0.000
276	A	277	ASP	-1	-0.829	-0.894	35.091	-8.914	-8.914	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.012	-0.008	38.608	0.011	0.011	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.028	-0.026	40.575	-0.161	-0.161	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.044	-0.033	41.322	0.117	0.117	0.000	0.000	0.000	0.000
280	A	281	HIS	0	0.060	0.029	42.828	0.169	0.169	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.012	0.007	43.616	0.144	0.144	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.022	-0.018	43.971	0.110	0.110	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.009	0.003	46.062	0.100	0.100	0.000	0.000	0.000	0.000
284	A	285	PHE	0	0.053	0.016	49.239	0.133	0.133	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.811	0.862	45.237	6.987	6.987	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.007	0.020	49.605	0.099	0.099	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.047	0.025	51.342	0.114	0.114	0.000	0.000	0.000	0.000
288	A	289	MET	0	-0.004	0.028	53.695	0.166	0.166	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.029	-0.035	52.571	0.087	0.087	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.801	0.909	55.273	5.517	5.517	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.033	-0.034	57.104	0.146	0.146	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.013	0.012	58.575	0.113	0.113	0.000	0.000	0.000	0.000
293	A	294	ASN	0	0.006	-0.005	57.605	0.107	0.107	0.000	0.000	0.000	0.000
294	A	295	ALA	0	0.014	0.008	60.854	0.093	0.093	0.000	0.000	0.000	0.000
295	A	296	TYR	0	0.005	0.001	62.944	0.099	0.099	0.000	0.000	0.000	0.000
296	A	297	MET	0	-0.019	-0.016	62.152	0.066	0.066	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.868	-0.914	62.934	-5.048	-5.048	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.824	0.932	66.222	4.871	4.871	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.879	-0.936	68.651	-4.493	-4.493	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.036	-0.013	69.865	0.050	0.050	0.000	0.000	0.000	0.000
301	A	302	TYR	0	0.020	0.007	67.139	0.015	0.015	0.000	0.000	0.000	0.000
302	A	303	SER	0	0.015	-0.026	64.295	0.017	0.017	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.905	0.966	66.544	4.504	4.504	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.908	0.957	69.629	4.603	4.603	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.032	-0.024	66.505	0.025	0.025	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.906	0.961	63.538	5.016	5.016	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.012	-0.006	61.422	-0.050	-0.050	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.019	-0.028	57.169	0.049	0.049	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.025	0.037	58.648	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.004	0.011	52.074	-0.075	-0.075	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.060	0.012	52.549	0.043	0.043	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.903	-0.950	48.416	-6.608	-6.608	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.804	-0.920	51.807	-5.597	-5.597	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.010	-0.008	55.334	0.067	0.067	0.000	0.000	0.000	0.000
315	A	316	ARG	1	0.826	0.913	49.518	6.364	6.364	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.860	-0.931	53.825	-5.846	-5.846	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.005	0.018	54.899	0.135	0.135	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.061	-0.010	53.032	0.078	0.078	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.027	-0.019	53.815	-0.134	-0.134	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.002	-0.011	52.695	0.115	0.115	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.021	0.001	51.581	-0.134	-0.134	0.000	0.000	0.000	0.000
322	A	323	VAL	0	0.006	0.001	49.333	0.112	0.112	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.009	0.000	49.398	-0.206	-0.206	0.000	0.000	0.000	0.000
324	A	325	VAL	0	-0.007	-0.007	46.723	0.100	0.100	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.895	0.935	48.802	6.133	6.133	0.000	0.000	0.000	0.000
326	A	327	VAL	0	0.023	0.015	45.076	0.105	0.105	0.000	0.000	0.000	0.000
327	A	328	PRO	0	0.045	0.017	46.659	-0.122	-0.122	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.873	-0.930	41.506	-7.765	-7.765	0.000	0.000	0.000	0.000
329	A	330	PRO	0	-0.033	-0.014	41.116	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	331	LYS	1	0.892	0.960	37.292	7.659	7.659	0.000	0.000	0.000	0.000
331	A	332	PHE	0	0.052	0.012	35.988	0.140	0.140	0.000	0.000	0.000	0.000
332	A	333	SER	0	-0.034	-0.016	32.004	-0.072	-0.072	0.000	0.000	0.000	0.000
333	A	334	SER	0	-0.042	-0.030	30.938	-0.307	-0.307	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.029	-0.026	30.633	0.441	0.441	0.000	0.000	0.000	0.000
335	A	336	THR	0	0.028	-0.017	32.477	0.110	0.110	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.847	0.928	34.684	8.483	8.483	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.738	-0.817	34.424	-8.869	-8.869	0.000	0.000	0.000	0.000
338	A	339	LYS	1	0.926	0.973	35.842	8.754	8.754	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.020	0.007	37.317	-0.148	-0.148	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.038	-0.052	35.624	0.022	0.022	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.038	0.012	38.904	-0.085	-0.085	0.000	0.000	0.000	0.000
342	A	343	SER	0	-0.044	-0.001	41.698	0.183	0.183	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.787	-0.894	43.244	-7.223	-7.223	0.000	0.000	0.000	0.000
344	A	345	VAL	0	0.028	0.007	45.432	0.174	0.174	0.000	0.000	0.000	0.000
345	A	346	LYS	1	0.842	0.920	45.286	6.787	6.787	0.000	0.000	0.000	0.000
346	A	347	SER	0	-0.012	-0.006	47.478	0.115	0.115	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.048	0.036	50.220	0.120	0.120	0.000	0.000	0.000	0.000
348	A	349	VAL	0	0.017	-0.005	49.302	0.123	0.123	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.890	-0.930	50.504	-6.214	-6.214	0.000	0.000	0.000	0.000
350	A	351	GLN	0	-0.067	-0.038	52.843	0.040	0.040	0.000	0.000	0.000	0.000
351	A	352	GLN	0	0.030	0.015	55.405	0.097	0.097	0.000	0.000	0.000	0.000
352	A	353	MET	0	-0.015	0.007	53.968	0.120	0.120	0.000	0.000	0.000	0.000
353	A	354	ASN	0	0.010	-0.011	55.131	0.134	0.134	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.896	-0.930	58.446	-5.121	-5.121	0.000	0.000	0.000	0.000
355	A	356	LEU	0	0.071	0.025	59.951	0.062	0.062	0.000	0.000	0.000	0.000
356	A	357	LEU	0	-0.015	-0.006	57.704	0.059	0.059	0.000	0.000	0.000	0.000
357	A	358	ALA	0	-0.036	-0.033	61.496	0.062	0.062	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.895	-0.936	63.870	-4.816	-4.816	0.000	0.000	0.000	0.000
359	A	360	TYR	0	-0.017	-0.014	63.615	0.067	0.067	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.037	-0.035	62.858	0.063	0.063	0.000	0.000	0.000	0.000
361	A	362	LEU	0	-0.066	-0.039	66.656	0.061	0.061	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.923	-0.958	69.169	-4.603	-4.603	0.000	0.000	0.000	0.000
363	A	364	ASN	0	-0.064	-0.020	68.062	0.075	0.075	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.033	0.009	69.415	-0.046	-0.046	0.000	0.000	0.000	0.000
365	A	366	THR	0	-0.034	-0.024	71.013	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	367	ASP	-1	-0.731	-0.875	66.497	-4.757	-4.757	0.000	0.000	0.000	0.000
367	A	368	ALA	0	0.022	0.033	66.133	-0.059	-0.059	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.927	0.966	66.663	4.435	4.435	0.000	0.000	0.000	0.000
369	A	370	ILE	0	-0.062	-0.024	66.364	0.012	0.012	0.000	0.000	0.000	0.000
370	A	371	VAL	0	0.025	0.019	61.526	-0.043	-0.043	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.024	0.004	63.296	-0.063	-0.063	0.000	0.000	0.000	0.000
372	A	373	GLY	0	-0.019	-0.002	64.827	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.849	0.923	58.621	5.446	5.446	0.000	0.000	0.000	0.000
374	A	375	ILE	0	0.032	0.022	59.185	-0.069	-0.069	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.044	-0.027	61.245	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.885	-0.936	63.449	-4.915	-4.915	0.000	0.000	0.000	0.000
377	A	378	ALA	0	0.012	0.031	57.773	-0.024	-0.024	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.014	0.003	58.601	-0.062	-0.062	0.000	0.000	0.000	0.000
379	A	380	ARG	1	0.809	0.876	59.651	4.906	4.906	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.004	0.008	59.438	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.904	0.951	52.761	5.852	5.852	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.778	-0.879	57.021	-5.682	-5.682	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.028	-0.013	59.278	0.016	0.016	0.000	0.000	0.000	0.000
384	A	385	ALA	0	0.014	0.005	55.902	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	386	ARG	1	0.826	0.905	55.018	5.457	5.457	0.000	0.000	0.000	0.000
386	A	387	ARG	1	0.772	0.884	56.204	5.380	5.380	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.063	0.023	58.183	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.937	0.977	48.337	6.408	6.408	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.915	-0.955	51.708	-6.332	-6.332	0.000	0.000	0.000	0.000
390	A	391	MET	0	-0.140	-0.088	55.079	0.137	0.137	0.000	0.000	0.000	0.000
391	A	392	THR	-1	-0.906	-0.918	55.107	-5.695	-5.695	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)