FMO DATABASE

FMODB ID: 39N1L

Calculation Name: 1URZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1URZ

Chain ID: A

ChEMBL ID:

UniProt ID: P14336

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5517743.810907
FMO2-HF: Nuclear repulsion	5366254.180128
FMO2-HF: Total energy	-151489.630779
FMO2-MP2: Total energy	-151922.757686

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:2:ARG)

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

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.
-135.629	-133.913	36.721	-18.046	-20.389	-0.146

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.851 / q_NPA : 0.914

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	THR	0	0.016	0.026	3.875	-1.080	0.666	-0.011	-0.804	-0.931	0.003
4	A	5	HIS	0	-0.055	-0.039	6.199	3.268	3.268	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.028	0.015	9.230	-0.295	-0.295	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.706	-0.797	11.973	-21.744	-21.744	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.045	-0.042	14.493	0.647	0.647	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.791	0.885	13.054	21.314	21.314	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.798	-0.885	12.847	-22.401	-22.401	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.017	-0.020	15.857	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.016	0.014	18.776	0.486	0.486	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.017	-0.017	22.608	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.014	0.008	25.177	0.217	0.217	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.022	-0.034	28.438	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.022	-0.014	31.321	0.145	0.145	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.006	0.023	30.068	0.163	0.163	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.024	-0.026	25.751	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.061	-0.024	21.260	0.043	0.043	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.852	0.924	20.583	13.250	13.250	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.000	-0.022	15.153	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.006	-0.002	14.247	0.321	0.321	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.032	-0.017	10.814	-1.060	-1.060	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.002	-0.012	7.849	1.810	1.810	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.018	0.000	6.468	-3.564	-3.564	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.692	-0.858	1.758	-112.958	-119.071	22.400	-9.005	-7.282	-0.116
26	A	27	LEU	0	-0.020	-0.004	4.958	-3.277	-3.223	-0.001	-0.007	-0.046	0.000
27	A	28	GLY	0	0.008	0.010	3.754	-5.135	-4.481	0.003	-0.296	-0.361	-0.002
28	A	29	GLY	0	-0.032	-0.012	2.193	-33.685	-33.971	9.783	-4.406	-5.090	-0.042
29	A	31	VAL	0	0.021	0.019	4.895	-3.665	-3.621	-0.001	-0.011	-0.032	0.000
30	A	32	THR	0	-0.010	-0.016	7.781	1.381	1.381	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.001	0.000	9.830	0.966	0.966	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.001	-0.016	13.507	0.514	0.514	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.062	0.040	15.897	0.138	0.138	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.832	-0.914	19.650	-13.541	-13.541	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.032	-0.018	22.024	0.204	0.204	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.885	0.962	20.636	12.787	12.787	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.015	0.019	17.069	-0.601	-0.601	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.002	0.000	12.306	0.327	0.327	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.027	0.006	13.459	0.508	0.508	0.000	0.000	0.000	0.000
40	A	42	ASH	0	0.029	0.020	7.326	-1.108	-1.108	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.008	-0.006	8.937	2.379	2.379	0.000	0.000	0.000	0.000
42	A	44	TRP	0	-0.014	-0.020	6.478	-3.241	-3.241	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.002	0.013	7.329	5.021	5.021	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.844	-0.900	7.324	-29.246	-29.246	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.007	-0.007	9.740	-0.184	-0.184	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.012	0.015	9.868	0.467	0.467	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.016	-0.001	13.015	0.666	0.666	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.061	0.036	16.448	0.183	0.183	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.771	-0.850	20.237	-14.105	-14.105	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.039	-0.028	22.985	0.095	0.095	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.026	0.010	22.531	0.409	0.409	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.027	0.011	25.393	0.268	0.268	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.877	0.917	28.655	9.369	9.369	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.043	-0.018	29.880	0.202	0.202	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.857	0.927	32.342	8.906	8.906	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.814	-0.887	32.994	-8.847	-8.847	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.015	-0.024	33.045	0.397	0.397	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.097	-0.021	36.453	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.023	0.009	33.735	0.023	0.023	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.035	0.010	38.204	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.063	0.030	41.674	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.818	0.892	44.723	6.869	6.869	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.020	-0.019	46.860	0.017	0.017	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.039	-0.017	50.539	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.867	-0.933	53.881	-5.566	-5.566	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.027	-0.009	57.208	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.833	0.924	58.758	5.404	5.404	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.016	-0.013	61.011	-0.039	-0.039	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.007	0.010	63.809	0.064	0.064	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.027	0.001	66.822	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.830	0.921	69.545	4.518	4.518	0.000	0.000	0.000	0.000
72	A	74	CYS	0	0.001	0.011	72.912	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.012	0.001	75.967	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.020	-0.003	77.317	0.014	0.014	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.046	-0.010	75.828	0.022	0.022	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.049	0.026	74.355	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.057	0.015	68.664	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.006	0.018	67.317	0.029	0.029	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.003	0.001	65.317	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.030	-0.010	61.349	0.046	0.046	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.031	0.015	62.134	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.785	-0.890	57.062	-5.439	-5.439	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.750	-0.876	57.124	-5.252	-5.252	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.027	-0.018	57.245	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.022	0.014	55.306	-0.102	-0.102	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.050	0.031	51.463	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.019	-0.019	49.096	0.037	0.037	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.068	-0.035	50.080	0.015	0.015	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.034	0.030	49.892	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.062	-0.037	52.981	0.046	0.046	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.892	0.941	56.198	5.250	5.250	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.827	0.880	58.602	5.091	5.091	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.793	-0.887	62.067	-5.092	-5.092	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.025	-0.021	64.733	0.037	0.037	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.018	0.012	68.276	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.828	-0.900	69.548	-4.447	-4.447	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.795	0.879	72.347	4.372	4.372	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.091	0.028	75.590	0.035	0.035	0.000	0.000	0.000	0.000
99	A	101	TRP	0	-0.019	0.002	79.011	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.003	0.006	79.015	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.020	-0.004	74.501	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	104	HIS	0	0.047	0.033	76.437	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.038	0.010	79.670	0.024	0.024	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.011	0.010	81.441	0.046	0.046	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.049	0.008	79.309	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.006	0.007	77.554	0.030	0.030	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.813	0.889	69.644	4.546	4.546	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.010	0.008	72.517	0.056	0.056	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.017	0.007	68.466	-0.077	-0.077	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.015	-0.023	65.158	0.041	0.041	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.045	-0.015	61.419	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.027	0.018	60.186	0.059	0.059	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.036	0.023	52.350	0.062	0.062	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.872	0.929	52.346	5.750	5.750	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.000	-0.003	48.394	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.016	-0.009	45.469	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.744	-0.867	41.999	-6.893	-6.893	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.021	-0.009	40.596	-0.203	-0.203	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.832	0.903	33.890	8.951	8.951	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.840	0.929	36.204	8.186	8.186	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.864	0.926	34.706	8.543	8.543	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.007	0.002	31.841	-0.210	-0.210	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.018	-0.015	30.472	0.316	0.316	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.027	0.012	28.331	-0.411	-0.411	0.000	0.000	0.000	0.000
125	A	130	HIS	1	0.795	0.903	25.339	11.713	11.713	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.033	0.019	25.204	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.032	0.003	18.368	0.150	0.150	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.834	-0.905	23.338	-11.524	-11.524	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.035	0.000	21.272	-0.460	-0.460	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.028	-0.025	21.172	-0.634	-0.634	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.844	0.909	23.192	11.359	11.359	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.030	0.000	16.718	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.022	-0.006	17.034	0.013	0.013	0.000	0.000	0.000	0.000
134	A	139	TYR	0	0.024	-0.003	12.529	-0.612	-0.612	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.035	-0.030	13.841	0.804	0.804	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.033	0.017	11.817	-2.151	-2.151	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.791	0.885	11.485	23.704	23.704	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.032	0.010	11.579	-1.586	-1.586	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.805	-0.869	11.309	-19.571	-19.571	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.021	0.000	12.644	-0.905	-0.905	0.000	0.000	0.000	0.000
141	A	146	HIS	0	-0.006	0.010	9.736	-0.237	-0.237	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.005	0.007	7.328	-2.891	-2.891	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.828	0.876	12.479	20.611	20.611	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.840	0.919	15.984	15.294	15.294	0.000	0.000	0.000	0.000
145	A	162	THR	0	0.012	-0.010	15.582	-1.631	-1.631	0.000	0.000	0.000	0.000
146	A	163	ALA	0	-0.003	0.011	16.606	1.189	1.189	0.000	0.000	0.000	0.000
147	A	164	SER	0	0.017	0.006	16.446	-1.630	-1.630	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.013	0.023	15.745	0.745	0.745	0.000	0.000	0.000	0.000
149	A	166	THR	0	0.019	-0.003	18.076	-0.383	-0.383	0.000	0.000	0.000	0.000
150	A	167	ILE	0	0.024	0.011	19.801	0.062	0.062	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.004	0.008	21.408	0.346	0.346	0.000	0.000	0.000	0.000
152	A	169	SER	0	-0.043	-0.012	22.451	0.743	0.743	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.812	-0.915	19.493	-15.724	-15.724	0.000	0.000	0.000	0.000
154	A	171	LYS	1	0.876	0.942	20.244	12.617	12.617	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.039	-0.024	21.181	0.175	0.175	0.000	0.000	0.000	0.000
156	A	173	ILE	0	0.016	0.003	23.151	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	174	LEU	0	-0.012	-0.008	18.294	0.021	0.021	0.000	0.000	0.000	0.000
158	A	175	THR	0	0.027	-0.011	22.352	-0.227	-0.227	0.000	0.000	0.000	0.000
159	A	176	MET	0	-0.068	-0.023	16.655	-0.400	-0.400	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.030	0.011	21.304	-0.205	-0.205	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.843	-0.923	21.387	-12.312	-12.312	0.000	0.000	0.000	0.000
162	A	179	TYR	0	-0.068	-0.065	17.599	0.276	0.276	0.000	0.000	0.000	0.000
163	A	180	GLY	0	0.015	0.022	22.503	0.144	0.144	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.868	-0.927	23.591	-12.315	-12.315	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.016	0.011	19.165	0.119	0.119	0.000	0.000	0.000	0.000
166	A	183	SER	0	0.026	0.015	22.332	0.127	0.127	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.007	-0.011	16.816	-0.713	-0.713	0.000	0.000	0.000	0.000
168	A	185	LEU	0	0.015	0.005	19.117	0.885	0.885	0.000	0.000	0.000	0.000
169	A	186	CYS	0	-0.070	-0.016	13.043	0.558	0.558	0.000	0.000	0.000	0.000
170	A	187	ARG	1	0.947	0.973	14.155	19.386	19.386	0.000	0.000	0.000	0.000
171	A	188	VAL	0	0.020	0.009	14.720	-1.515	-1.515	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.028	-0.004	12.607	1.158	1.158	0.000	0.000	0.000	0.000
173	A	190	SER	0	-0.012	-0.004	12.624	-2.141	-2.141	0.000	0.000	0.000	0.000
174	A	191	GLY	0	0.023	0.015	11.862	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.019	-0.013	12.869	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	193	ASP	-1	-0.823	-0.905	16.274	-13.423	-13.423	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.007	0.002	17.938	0.456	0.456	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.030	0.032	21.273	0.471	0.471	0.000	0.000	0.000	0.000
179	A	196	GLN	0	0.003	0.013	23.266	0.919	0.919	0.000	0.000	0.000	0.000
180	A	197	THR	0	-0.038	-0.022	20.352	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	198	VAL	0	-0.033	-0.012	23.536	0.350	0.350	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.013	0.000	19.850	-0.379	-0.379	0.000	0.000	0.000	0.000
183	A	200	LEU	0	-0.016	0.001	23.821	0.571	0.571	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.810	-0.885	25.111	-12.062	-12.062	0.000	0.000	0.000	0.000
185	A	202	LEU	0	0.003	0.001	27.298	0.460	0.460	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.807	-0.888	29.604	-9.199	-9.199	0.000	0.000	0.000	0.000
187	A	204	LYS	1	0.782	0.861	28.031	10.466	10.466	0.000	0.000	0.000	0.000
188	A	205	THR	0	-0.032	-0.022	32.922	0.235	0.235	0.000	0.000	0.000	0.000
189	A	206	VAL	0	0.006	0.010	30.279	0.155	0.155	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.815	-0.898	27.560	-11.118	-11.118	0.000	0.000	0.000	0.000
191	A	208	HIS	0	0.051	-0.007	28.718	-0.229	-0.229	0.000	0.000	0.000	0.000
192	A	209	LEU	0	-0.002	0.022	22.997	-0.183	-0.183	0.000	0.000	0.000	0.000
193	A	210	PRO	0	-0.004	0.005	23.480	-0.381	-0.381	0.000	0.000	0.000	0.000
194	A	211	THR	0	0.024	0.003	24.273	0.434	0.434	0.000	0.000	0.000	0.000
195	A	212	ALA	0	0.011	-0.001	22.400	0.358	0.358	0.000	0.000	0.000	0.000
196	A	213	TRP	0	-0.006	-0.001	21.454	-0.330	-0.330	0.000	0.000	0.000	0.000
197	A	214	GLN	0	-0.005	0.003	16.405	0.020	0.020	0.000	0.000	0.000	0.000
198	A	215	VAL	0	-0.008	-0.005	20.939	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	216	HIS	0	0.068	0.035	23.972	0.032	0.032	0.000	0.000	0.000	0.000
200	A	217	ARG	1	0.775	0.842	25.554	11.230	11.230	0.000	0.000	0.000	0.000
201	A	218	ASP	-1	-0.795	-0.890	28.049	-9.895	-9.895	0.000	0.000	0.000	0.000
202	A	219	TRP	0	0.017	-0.001	28.441	0.202	0.202	0.000	0.000	0.000	0.000
203	A	220	PHE	0	0.010	0.014	28.800	0.246	0.246	0.000	0.000	0.000	0.000
204	A	221	ASN	0	-0.034	-0.004	30.787	0.289	0.289	0.000	0.000	0.000	0.000
205	A	222	ASP	-1	-0.877	-0.929	33.767	-8.418	-8.418	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.065	-0.014	31.398	0.206	0.206	0.000	0.000	0.000	0.000
207	A	224	ALA	0	0.012	0.008	35.743	0.159	0.159	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.012	-0.004	35.723	0.174	0.174	0.000	0.000	0.000	0.000
209	A	226	PRO	0	-0.002	0.013	39.651	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	227	TRP	0	-0.017	-0.016	38.093	-0.338	-0.338	0.000	0.000	0.000	0.000
211	A	228	LYS	1	0.794	0.897	38.491	8.149	8.149	0.000	0.000	0.000	0.000
212	A	229	HIS	0	0.100	0.056	37.003	-0.193	-0.193	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.801	-0.888	33.825	-9.050	-9.050	0.000	0.000	0.000	0.000
214	A	231	GLY	0	0.003	0.009	37.620	0.095	0.095	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.014	-0.008	40.711	0.221	0.221	0.000	0.000	0.000	0.000
216	A	233	GLN	0	0.026	0.016	42.369	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.055	-0.043	44.919	0.059	0.059	0.000	0.000	0.000	0.000
218	A	235	TRP	0	0.019	0.001	38.707	-0.171	-0.171	0.000	0.000	0.000	0.000
219	A	236	ASN	0	0.033	0.020	42.064	0.322	0.322	0.000	0.000	0.000	0.000
220	A	237	ASN	0	-0.029	-0.034	43.315	-0.300	-0.300	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.041	0.015	44.831	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.784	-0.887	46.343	-6.762	-6.762	0.000	0.000	0.000	0.000
223	A	240	ARG	1	0.828	0.917	39.481	7.708	7.708	0.000	0.000	0.000	0.000
224	A	241	LEU	0	-0.041	-0.017	41.338	-0.122	-0.122	0.000	0.000	0.000	0.000
225	A	242	VAL	0	-0.052	-0.023	45.781	0.068	0.068	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.844	-0.908	49.523	-6.214	-6.214	0.000	0.000	0.000	0.000
227	A	244	PHE	0	-0.023	-0.042	52.276	0.058	0.058	0.000	0.000	0.000	0.000
228	A	245	GLY	0	0.002	0.008	56.085	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	246	ALA	0	0.009	0.008	58.873	0.031	0.031	0.000	0.000	0.000	0.000
230	A	247	PRO	0	0.003	-0.009	62.428	0.000	0.000	0.000	0.000	0.000	0.000
231	A	248	HIS	0	0.026	0.011	62.308	0.184	0.184	0.000	0.000	0.000	0.000
232	A	249	ALA	0	-0.012	-0.004	67.085	0.036	0.036	0.000	0.000	0.000	0.000
233	A	250	VAL	0	-0.045	-0.037	69.076	0.023	0.023	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.913	0.955	64.478	4.816	4.816	0.000	0.000	0.000	0.000
235	A	252	MET	0	-0.011	0.000	60.546	0.053	0.053	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.815	-0.869	58.376	-5.305	-5.305	0.000	0.000	0.000	0.000
237	A	254	VAL	0	-0.008	-0.013	53.330	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	255	TYR	0	-0.034	-0.026	52.167	0.001	0.001	0.000	0.000	0.000	0.000
239	A	256	ASN	0	-0.020	-0.017	46.629	-0.177	-0.177	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.019	-0.001	45.668	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	258	GLY	0	0.006	0.010	44.748	-0.091	-0.091	0.000	0.000	0.000	0.000
242	A	259	ASP	-1	-0.785	-0.865	38.776	-8.317	-8.317	0.000	0.000	0.000	0.000
243	A	260	GLN	0	0.024	0.002	38.150	-0.160	-0.160	0.000	0.000	0.000	0.000
244	A	261	THR	0	-0.057	-0.058	33.832	-0.305	-0.305	0.000	0.000	0.000	0.000
245	A	262	GLY	0	0.005	0.007	34.037	-0.274	-0.274	0.000	0.000	0.000	0.000
246	A	263	VAL	0	0.006	0.002	34.569	-0.212	-0.212	0.000	0.000	0.000	0.000
247	A	264	LEU	0	0.022	0.015	30.617	-0.209	-0.209	0.000	0.000	0.000	0.000
248	A	265	LEU	0	0.024	-0.001	29.091	-0.341	-0.341	0.000	0.000	0.000	0.000
249	A	266	LYS	1	0.949	0.977	29.539	8.366	8.366	0.000	0.000	0.000	0.000
250	A	267	ALA	0	-0.029	-0.017	30.563	-0.195	-0.195	0.000	0.000	0.000	0.000
251	A	268	LEU	0	0.009	0.013	25.839	-0.255	-0.255	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.008	0.015	25.371	-0.559	-0.559	0.000	0.000	0.000	0.000
253	A	270	GLY	0	0.005	0.006	22.513	0.125	0.125	0.000	0.000	0.000	0.000
254	A	271	VAL	0	-0.022	0.007	21.611	-0.445	-0.445	0.000	0.000	0.000	0.000
255	A	272	PRO	0	-0.003	0.009	17.197	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	273	VAL	0	0.020	-0.003	17.520	0.460	0.460	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.016	-0.008	17.500	-0.902	-0.902	0.000	0.000	0.000	0.000
258	A	275	HIS	0	-0.005	-0.013	14.670	0.008	0.008	0.000	0.000	0.000	0.000
259	A	276	ILE	0	0.015	0.012	17.112	-0.556	-0.556	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.854	-0.915	15.965	-18.486	-18.486	0.000	0.000	0.000	0.000
261	A	278	GLY	0	-0.012	-0.013	19.754	0.154	0.154	0.000	0.000	0.000	0.000
262	A	279	THR	0	-0.047	-0.049	22.669	0.494	0.494	0.000	0.000	0.000	0.000
263	A	280	LYS	1	0.839	0.930	17.590	15.424	15.424	0.000	0.000	0.000	0.000
264	A	281	TYR	0	-0.043	-0.064	18.977	-0.392	-0.392	0.000	0.000	0.000	0.000
265	A	282	HIS	0	-0.015	-0.032	13.046	-1.653	-1.653	0.000	0.000	0.000	0.000
266	A	283	LEU	0	-0.014	0.012	13.542	0.629	0.629	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.852	0.904	9.555	22.901	22.901	0.000	0.000	0.000	0.000
268	A	285	SER	0	0.013	0.006	9.331	-3.118	-3.118	0.000	0.000	0.000	0.000
269	A	286	GLY	0	0.030	0.006	8.811	2.753	2.753	0.000	0.000	0.000	0.000
270	A	287	HIS	0	-0.023	-0.017	7.933	-4.763	-4.763	0.000	0.000	0.000	0.000
271	A	288	VAL	0	0.003	0.007	9.237	3.019	3.019	0.000	0.000	0.000	0.000
272	A	289	THR	0	-0.020	-0.002	10.576	-1.931	-1.931	0.000	0.000	0.000	0.000
273	A	291	GLU	-1	-0.772	-0.863	15.035	-14.808	-14.808	0.000	0.000	0.000	0.000
274	A	292	VAL	0	-0.021	-0.021	15.538	0.261	0.261	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.000	0.004	18.559	0.341	0.341	0.000	0.000	0.000	0.000
276	A	294	LEU	0	-0.014	-0.011	19.189	0.057	0.057	0.000	0.000	0.000	0.000
277	A	295	GLU	-1	-0.756	-0.882	23.532	-10.855	-10.855	0.000	0.000	0.000	0.000
278	A	296	LYS	1	0.925	0.970	26.639	10.020	10.020	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.052	-0.017	21.865	0.045	0.045	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.880	0.924	21.680	13.527	13.527	0.000	0.000	0.000	0.000
281	A	299	MET	0	0.019	0.019	18.725	-0.496	-0.496	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.874	0.942	16.640	15.815	15.815	0.000	0.000	0.000	0.000
283	A	301	GLY	0	0.020	0.013	15.948	-0.844	-0.844	0.000	0.000	0.000	0.000
284	A	302	LEU	0	-0.008	-0.003	11.678	1.082	1.082	0.000	0.000	0.000	0.000
285	A	303	THR	0	-0.015	-0.027	14.847	0.228	0.228	0.000	0.000	0.000	0.000
286	A	304	TYR	0	-0.052	-0.034	6.922	1.520	1.520	0.000	0.000	0.000	0.000
287	A	305	THR	0	0.041	0.022	13.738	0.053	0.053	0.000	0.000	0.000	0.000
288	A	306	MET	0	-0.024	-0.001	14.368	-1.142	-1.142	0.000	0.000	0.000	0.000
289	A	307	CYS	0	-0.098	-0.043	9.410	1.665	1.665	0.000	0.000	0.000	0.000
290	A	308	ASP	-1	-0.774	-0.880	14.876	-13.331	-13.331	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.874	0.906	17.440	11.996	11.996	0.000	0.000	0.000	0.000
292	A	310	THR	0	-0.012	-0.019	19.350	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.856	0.945	17.237	13.418	13.418	0.000	0.000	0.000	0.000
294	A	312	PHE	0	0.049	0.008	11.428	-1.025	-1.025	0.000	0.000	0.000	0.000
295	A	313	THR	0	0.000	-0.002	14.902	0.868	0.868	0.000	0.000	0.000	0.000
296	A	314	TRP	0	0.024	-0.017	12.765	-1.542	-1.542	0.000	0.000	0.000	0.000
297	A	315	LYS	1	0.838	0.930	7.963	25.446	25.446	0.000	0.000	0.000	0.000
298	A	316	ARG	1	0.889	0.927	9.225	26.991	26.991	0.000	0.000	0.000	0.000
299	A	317	ALA	0	0.043	0.026	12.651	-1.147	-1.147	0.000	0.000	0.000	0.000
300	A	318	PRO	0	-0.016	-0.013	14.122	-0.935	-0.935	0.000	0.000	0.000	0.000
301	A	319	THR	0	-0.010	0.003	13.259	1.971	1.971	0.000	0.000	0.000	0.000
302	A	320	ASP	-1	-0.814	-0.891	13.560	-19.956	-19.956	0.000	0.000	0.000	0.000
303	A	321	SER	0	-0.016	-0.027	9.930	0.445	0.445	0.000	0.000	0.000	0.000
304	A	322	GLY	0	-0.030	-0.013	11.603	-0.817	-0.817	0.000	0.000	0.000	0.000
305	A	323	HIS	1	0.795	0.885	8.133	30.725	30.725	0.000	0.000	0.000	0.000
306	A	324	ASP	-1	-0.852	-0.927	13.222	-17.398	-17.398	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.072	-0.023	9.380	0.465	0.465	0.000	0.000	0.000	0.000
308	A	326	VAL	0	0.020	0.014	11.525	0.780	0.780	0.000	0.000	0.000	0.000
309	A	327	VAL	0	-0.011	-0.005	7.699	-2.301	-2.301	0.000	0.000	0.000	0.000
310	A	328	MET	0	-0.013	0.007	9.498	3.689	3.689	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.866	-0.937	6.863	-32.990	-32.990	0.000	0.000	0.000	0.000
312	A	330	VAL	0	-0.008	0.008	9.037	2.820	2.820	0.000	0.000	0.000	0.000
313	A	331	THR	0	-0.012	-0.012	9.664	-2.105	-2.105	0.000	0.000	0.000	0.000
314	A	332	PHE	0	0.014	0.020	11.125	0.704	0.704	0.000	0.000	0.000	0.000
315	A	333	SER	0	-0.008	-0.010	12.744	-0.243	-0.243	0.000	0.000	0.000	0.000
316	A	334	GLY	0	0.027	0.013	14.911	0.838	0.838	0.000	0.000	0.000	0.000
317	A	335	THR	0	-0.011	-0.013	14.043	-0.299	-0.299	0.000	0.000	0.000	0.000
318	A	336	LYS	1	0.854	0.958	9.222	18.492	18.492	0.000	0.000	0.000	0.000
319	A	337	PRO	0	0.035	0.019	8.274	0.977	0.977	0.000	0.000	0.000	0.000
320	A	339	ARG	1	0.829	0.872	9.801	20.789	20.789	0.000	0.000	0.000	0.000
321	A	340	ILE	0	0.001	-0.008	7.842	2.304	2.304	0.000	0.000	0.000	0.000
322	A	341	PRO	0	-0.018	-0.005	11.572	-0.590	-0.590	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.029	-0.017	10.045	0.897	0.897	0.000	0.000	0.000	0.000
324	A	343	ARG	1	0.854	0.936	13.410	14.640	14.640	0.000	0.000	0.000	0.000
325	A	344	ALA	0	0.015	0.000	16.005	-0.364	-0.364	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.011	0.019	18.052	0.181	0.181	0.000	0.000	0.000	0.000
327	A	346	ALA	0	0.064	0.036	21.696	-0.144	-0.144	0.000	0.000	0.000	0.000
328	A	347	HIS	0	0.000	-0.025	24.038	0.117	0.117	0.000	0.000	0.000	0.000
329	A	348	GLY	0	0.019	0.024	27.101	0.334	0.334	0.000	0.000	0.000	0.000
330	A	349	SER	0	-0.048	-0.033	26.305	0.293	0.293	0.000	0.000	0.000	0.000
331	A	350	PRO	0	0.023	0.021	25.243	-0.526	-0.526	0.000	0.000	0.000	0.000
332	A	351	ASP	-1	-0.871	-0.938	24.759	-11.299	-11.299	0.000	0.000	0.000	0.000
333	A	352	VAL	0	-0.036	-0.016	23.032	-0.268	-0.268	0.000	0.000	0.000	0.000
334	A	353	ASN	0	0.005	-0.006	16.021	-0.411	-0.411	0.000	0.000	0.000	0.000
335	A	354	VAL	0	-0.009	-0.010	18.996	0.166	0.166	0.000	0.000	0.000	0.000
336	A	355	ALA	0	-0.011	0.001	13.600	-0.416	-0.416	0.000	0.000	0.000	0.000
337	A	356	MET	0	-0.025	-0.007	13.667	0.058	0.058	0.000	0.000	0.000	0.000
338	A	357	LEU	0	-0.017	-0.018	8.287	-0.634	-0.634	0.000	0.000	0.000	0.000
339	A	358	ILE	0	-0.011	-0.002	5.751	1.072	1.072	0.000	0.000	0.000	0.000
340	A	359	THR	0	-0.034	-0.016	2.332	-0.701	0.052	0.593	-0.397	-0.950	0.001
341	A	360	PRO	0	-0.013	0.004	3.518	6.530	6.738	0.000	-0.044	-0.164	0.000
342	A	361	ASN	0	0.003	-0.015	5.292	6.848	6.848	0.000	0.000	0.000	0.000
343	A	362	PRO	0	0.013	0.033	5.548	-4.392	-4.392	0.000	0.000	0.000	0.000
344	A	363	THR	0	0.009	-0.018	5.697	3.612	3.612	0.000	0.000	0.000	0.000
345	A	364	ILE	0	-0.034	-0.014	5.777	-2.427	-2.427	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.721	-0.823	3.082	-31.634	-31.261	0.022	-0.100	-0.295	-0.001
347	A	366	ASN	0	-0.015	-0.033	5.590	1.124	1.124	0.000	0.000	0.000	0.000
348	A	367	ASN	0	-0.016	-0.013	2.766	-3.238	-2.153	0.409	-0.595	-0.899	-0.007
349	A	368	GLY	0	0.070	0.036	3.031	-0.601	0.185	0.478	-0.599	-0.665	0.005
350	A	369	GLY	0	-0.004	0.016	2.425	-6.347	-5.653	2.869	-1.532	-2.030	0.013
351	A	370	GLY	0	-0.017	-0.023	3.417	2.108	2.198	0.020	0.125	-0.235	0.000
352	A	371	PHE	0	-0.030	-0.008	2.998	1.050	2.596	0.158	-0.372	-1.332	0.000
353	A	372	ILE	0	0.000	-0.008	5.127	-3.940	-3.858	-0.001	-0.003	-0.077	0.000
354	A	373	GLU	-1	-0.785	-0.873	5.746	-33.542	-33.542	0.000	0.000	0.000	0.000
355	A	374	MET	0	-0.020	-0.009	7.276	-0.270	-0.270	0.000	0.000	0.000	0.000
356	A	375	GLN	0	0.004	0.004	10.274	0.449	0.449	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.004	-0.001	13.579	0.002	0.002	0.000	0.000	0.000	0.000
358	A	377	PRO	0	0.032	0.016	17.114	0.193	0.193	0.000	0.000	0.000	0.000
359	A	378	PRO	0	-0.015	-0.008	20.781	-0.171	-0.171	0.000	0.000	0.000	0.000
360	A	379	GLY	0	0.022	0.013	22.811	0.472	0.472	0.000	0.000	0.000	0.000
361	A	380	ASP	-1	-0.909	-0.958	23.072	-12.309	-12.309	0.000	0.000	0.000	0.000
362	A	381	ASN	0	-0.028	-0.022	20.185	-0.193	-0.193	0.000	0.000	0.000	0.000
363	A	382	ILE	0	-0.013	-0.008	21.418	0.088	0.088	0.000	0.000	0.000	0.000
364	A	383	ILE	0	0.018	0.008	14.820	-0.245	-0.245	0.000	0.000	0.000	0.000
365	A	384	TYR	0	-0.010	-0.026	16.993	0.892	0.892	0.000	0.000	0.000	0.000
366	A	385	VAL	0	-0.008	-0.010	12.971	-1.294	-1.294	0.000	0.000	0.000	0.000
367	A	386	GLY	0	0.010	0.011	15.643	0.382	0.382	0.000	0.000	0.000	0.000
368	A	387	GLU	-1	-0.825	-0.917	18.294	-12.113	-12.113	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.043	0.007	15.430	0.542	0.542	0.000	0.000	0.000	0.000
370	A	389	SER	0	0.004	-0.004	18.742	-0.433	-0.433	0.000	0.000	0.000	0.000
371	A	390	HIS	0	-0.036	-0.025	18.291	0.202	0.202	0.000	0.000	0.000	0.000
372	A	391	GLN	0	0.014	0.024	20.054	-0.176	-0.176	0.000	0.000	0.000	0.000
373	A	392	TRP	0	-0.028	-0.029	17.511	-0.615	-0.615	0.000	0.000	0.000	0.000
374	A	393	PHE	0	0.018	0.016	20.590	0.379	0.379	0.000	0.000	0.000	0.000
375	A	394	GLN	0	-0.014	0.023	17.699	-0.930	-0.930	0.000	0.000	0.000	0.000
376	A	395	LYS	1	0.852	0.914	18.316	16.957	16.957	0.000	0.000	0.000	0.000
377	A	396	GLY	0	0.033	0.010	21.859	-0.418	-0.418	0.000	0.000	0.000	0.000
378	A	397	SER	0	0.003	-0.004	21.623	-0.067	-0.067	0.000	0.000	0.000	0.000
379	A	398	SER	0	-0.002	-0.009	23.767	0.620	0.620	0.000	0.000	0.000	0.000
380	A	399	ILE	0	0.004	0.010	24.928	-0.471	-0.471	0.000	0.000	0.000	0.000
381	A	400	GLY	0	0.021	0.005	26.930	-0.202	-0.202	0.000	0.000	0.000	0.000
382	A	401	ARG	1	0.820	0.914	26.819	11.390	11.390	0.000	0.000	0.000	0.000

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