FMO DATABASE

FMODB ID: N93YQ

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	OptH
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	-5514514.436082
FMO2-HF: Nuclear repulsion	5363028.267798
FMO2-HF: Total energy	-151486.168284
FMO2-MP2: Total energy	-151919.405388

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.
-110.862	-104.398	22.453	-13.728	-15.19	-0.123

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 : 0.921

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	0.013	0.010	3.799	-3.088	-1.517	-0.012	-0.662	-0.897	0.002
4	A	5	HIS	0	-0.044	-0.016	5.909	4.392	4.392	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.017	0.006	9.436	-0.693	-0.693	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.708	-0.865	11.455	-21.976	-21.976	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.032	-0.024	13.710	0.721	0.721	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.828	0.918	13.791	20.119	20.119	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.844	-0.906	11.905	-23.317	-23.317	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.050	-0.035	15.225	0.091	0.091	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.014	0.022	18.158	0.526	0.526	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.024	-0.017	21.930	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.006	-0.005	24.597	0.338	0.338	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.008	-0.010	27.801	0.150	0.150	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.041	-0.032	31.072	0.065	0.065	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.010	0.017	29.099	0.050	0.050	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.013	-0.003	25.161	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.059	-0.031	20.435	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.902	0.956	20.168	13.134	13.134	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.008	-0.011	14.571	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.027	0.025	13.789	0.490	0.490	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.040	-0.014	10.287	-1.095	-1.095	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.018	0.001	7.987	1.760	1.760	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.029	-0.015	6.443	-4.117	-4.117	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.703	-0.871	1.774	-95.753	-96.529	11.660	-6.066	-4.818	-0.080
26	A	27	LEU	0	-0.033	-0.014	5.032	-4.578	-4.539	-0.001	-0.004	-0.034	0.000
27	A	28	GLY	0	0.003	0.007	3.966	-4.550	-4.192	0.000	-0.129	-0.230	-0.001
28	A	29	GLY	0	-0.022	-0.012	2.421	-28.117	-27.434	7.618	-4.270	-4.031	-0.030
29	A	31	VAL	0	0.020	0.017	4.559	-4.832	-4.748	-0.001	-0.018	-0.066	0.000
30	A	32	THR	0	-0.002	-0.030	7.308	2.134	2.134	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.022	-0.012	9.620	0.825	0.825	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.000	-0.002	13.011	0.690	0.690	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.044	0.025	15.399	0.117	0.117	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.868	-0.969	19.140	-13.413	-13.413	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.047	-0.014	21.220	0.288	0.288	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.918	0.977	19.962	12.988	12.988	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.001	0.020	16.929	-0.607	-0.607	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.010	0.004	11.801	0.180	0.180	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.072	-0.004	13.444	0.338	0.338	0.000	0.000	0.000	0.000
40	A	42	ASH	0	0.023	-0.012	8.140	-2.010	-2.010	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.002	-0.014	9.165	2.003	2.003	0.000	0.000	0.000	0.000
42	A	44	TRP	0	-0.026	-0.017	6.740	-3.384	-3.384	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.004	0.029	7.635	4.603	4.603	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.845	-0.935	7.806	-28.387	-28.387	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.004	-0.001	10.194	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.026	0.012	10.436	0.330	0.330	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.002	0.008	13.622	0.536	0.536	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.066	0.043	17.065	0.174	0.174	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.834	-0.897	20.817	-13.530	-13.530	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.009	-0.019	23.483	0.089	0.089	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.068	-0.001	23.533	0.370	0.370	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.040	0.006	26.043	0.271	0.271	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.961	0.987	29.089	9.191	9.191	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.007	-0.004	30.576	0.225	0.225	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.901	0.959	32.934	8.742	8.742	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.857	-0.931	33.589	-8.734	-8.734	0.000	0.000	0.000	0.000
57	A	59	TYR	0	0.005	-0.039	33.656	0.367	0.367	0.000	0.000	0.000	0.000
58	A	60	CYS	0	-0.113	-0.042	37.086	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.031	0.003	34.349	0.039	0.039	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.063	0.027	38.957	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.037	0.018	42.251	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.993	1.001	45.348	6.602	6.602	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.054	-0.030	47.791	0.029	0.029	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.049	-0.009	51.352	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.892	-0.946	54.365	-5.497	-5.497	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.028	-0.025	57.695	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.880	0.962	59.234	5.304	5.304	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.015	-0.008	61.811	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.012	0.018	64.482	0.058	0.058	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.031	0.012	67.452	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.900	0.956	70.269	4.424	4.424	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.030	-0.011	73.482	-0.043	-0.043	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.035	0.018	76.652	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.021	-0.008	77.675	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	MET	0	-0.080	-0.026	76.293	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.046	0.013	74.923	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.014	0.010	69.462	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.016	-0.007	68.127	0.022	0.022	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.022	-0.021	65.912	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.026	-0.006	62.166	0.047	0.047	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.005	0.001	62.576	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.840	-0.935	57.935	-5.324	-5.324	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.816	-0.925	57.778	-5.205	-5.205	0.000	0.000	0.000	0.000
84	A	86	HIS	0	-0.041	-0.020	57.965	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.019	-0.009	55.953	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.038	0.026	51.858	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.032	-0.032	49.520	0.028	0.028	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.063	-0.015	50.483	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.034	0.029	50.546	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.041	-0.020	53.500	0.023	0.023	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.983	1.004	56.790	5.353	5.353	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.817	0.908	59.183	5.028	5.028	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.831	-0.915	62.701	-5.030	-5.030	0.000	0.000	0.000	0.000
94	A	96	GLN	0	-0.053	-0.037	65.135	0.067	0.067	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.041	-0.035	68.337	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.859	-0.928	70.249	-4.346	-4.346	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.802	0.892	72.786	4.331	4.331	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.070	0.015	76.082	0.033	0.033	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.016	0.021	79.627	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.022	-0.002	79.110	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.005	0.010	75.357	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	104	HIS	0	0.037	0.021	77.030	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.022	0.014	80.322	0.034	0.034	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.016	0.001	81.620	0.035	0.035	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.036	0.010	80.216	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.020	0.002	77.790	0.024	0.024	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.904	0.947	70.744	4.465	4.465	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.013	0.014	72.791	0.049	0.049	0.000	0.000	0.000	0.000
109	A	112	SER	0	-0.025	0.013	68.618	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.004	-0.028	65.719	0.034	0.034	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.028	-0.003	62.110	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.024	0.004	60.441	0.051	0.051	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.056	0.024	52.938	0.049	0.049	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.970	0.986	52.685	5.634	5.634	0.000	0.000	0.000	0.000
115	A	119	ALA	0	-0.002	-0.001	48.640	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.013	-0.007	46.612	-0.073	-0.073	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.883	-0.949	42.415	-6.842	-6.842	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.009	-0.013	41.226	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.871	0.932	35.538	8.599	8.599	0.000	0.000	0.000	0.000
120	A	125	LYS	1	0.879	0.952	36.740	7.952	7.952	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.911	0.962	35.630	8.357	8.357	0.000	0.000	0.000	0.000
122	A	127	ALA	0	0.040	0.035	32.529	-0.217	-0.217	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.035	-0.031	30.846	0.309	0.309	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.045	0.034	28.997	-0.376	-0.376	0.000	0.000	0.000	0.000
125	A	130	HIS	1	0.815	0.920	25.899	11.422	11.422	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.056	0.025	25.988	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.032	0.002	19.217	0.005	0.005	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.892	-0.950	23.947	-11.110	-11.110	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.040	0.000	21.848	-0.387	-0.387	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.030	-0.017	21.660	-0.517	-0.517	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.884	0.940	23.508	11.014	11.014	0.000	0.000	0.000	0.000
132	A	137	ILE	0	-0.028	0.005	17.110	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	138	VAL	0	-0.008	-0.011	17.449	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	139	TYR	0	0.010	0.001	12.866	-0.613	-0.613	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.040	-0.038	13.863	0.907	0.907	0.000	0.000	0.000	0.000
136	A	141	VAL	0	0.036	0.019	11.950	-2.095	-2.095	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.783	0.886	11.580	23.720	23.720	0.000	0.000	0.000	0.000
138	A	143	VAL	0	0.033	0.014	11.648	-1.596	-1.596	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.829	-0.902	11.572	-19.744	-19.744	0.000	0.000	0.000	0.000
140	A	145	PRO	0	0.060	-0.002	12.555	-0.948	-0.948	0.000	0.000	0.000	0.000
141	A	146	HIS	0	-0.001	0.026	9.041	0.357	0.357	0.000	0.000	0.000	0.000
142	A	147	THR	0	0.039	0.065	7.292	-1.784	-1.784	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.824	0.877	12.606	19.801	19.801	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.853	0.940	16.348	14.860	14.860	0.000	0.000	0.000	0.000
145	A	162	THR	0	0.015	-0.009	15.994	-1.468	-1.468	0.000	0.000	0.000	0.000
146	A	163	ALA	0	-0.013	0.005	16.971	1.131	1.131	0.000	0.000	0.000	0.000
147	A	164	SER	0	0.000	0.013	16.688	-1.455	-1.455	0.000	0.000	0.000	0.000
148	A	165	PHE	0	0.010	0.014	16.006	0.638	0.638	0.000	0.000	0.000	0.000
149	A	166	THR	0	0.021	0.000	18.387	-0.297	-0.297	0.000	0.000	0.000	0.000
150	A	167	ILE	0	0.015	0.005	20.154	0.013	0.013	0.000	0.000	0.000	0.000
151	A	168	SER	0	0.001	-0.006	21.436	0.185	0.185	0.000	0.000	0.000	0.000
152	A	169	SER	0	-0.028	0.010	22.477	0.690	0.690	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.845	-0.936	20.034	-15.137	-15.137	0.000	0.000	0.000	0.000
154	A	171	LYS	1	0.936	0.973	20.547	11.988	11.988	0.000	0.000	0.000	0.000
155	A	172	THR	0	-0.020	-0.013	21.340	0.167	0.167	0.000	0.000	0.000	0.000
156	A	173	ILE	0	0.001	0.011	22.882	-0.273	-0.273	0.000	0.000	0.000	0.000
157	A	174	LEU	0	0.007	0.003	18.421	0.094	0.094	0.000	0.000	0.000	0.000
158	A	175	THR	0	0.017	0.025	22.549	0.022	0.022	0.000	0.000	0.000	0.000
159	A	176	MET	0	-0.043	-0.027	16.753	-0.421	-0.421	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.053	0.020	21.170	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.865	-0.934	21.472	-12.277	-12.277	0.000	0.000	0.000	0.000
162	A	179	TYR	0	-0.075	-0.084	16.933	0.170	0.170	0.000	0.000	0.000	0.000
163	A	180	GLY	0	-0.029	0.001	22.608	0.216	0.216	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.896	-0.962	23.886	-12.003	-12.003	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.020	-0.007	19.364	0.010	0.010	0.000	0.000	0.000	0.000
166	A	183	SER	0	-0.050	-0.031	22.449	0.185	0.185	0.000	0.000	0.000	0.000
167	A	184	LEU	0	0.020	-0.008	16.259	-0.503	-0.503	0.000	0.000	0.000	0.000
168	A	185	LEU	0	0.026	0.017	19.101	0.666	0.666	0.000	0.000	0.000	0.000
169	A	186	CYS	0	-0.099	-0.028	12.778	0.221	0.221	0.000	0.000	0.000	0.000
170	A	187	ARG	1	1.035	1.028	15.118	18.876	18.876	0.000	0.000	0.000	0.000
171	A	188	VAL	0	0.028	0.007	14.874	-1.506	-1.506	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.032	-0.018	13.293	1.139	1.139	0.000	0.000	0.000	0.000
173	A	190	SER	0	-0.042	-0.018	13.206	-1.955	-1.955	0.000	0.000	0.000	0.000
174	A	191	GLY	0	0.038	0.017	12.613	0.102	0.102	0.000	0.000	0.000	0.000
175	A	192	VAL	0	-0.019	-0.009	13.523	0.257	0.257	0.000	0.000	0.000	0.000
176	A	193	ASP	-1	-0.845	-0.911	16.864	-13.244	-13.244	0.000	0.000	0.000	0.000
177	A	194	LEU	0	-0.002	-0.025	18.505	0.701	0.701	0.000	0.000	0.000	0.000
178	A	195	ALA	0	0.002	0.021	21.752	0.483	0.483	0.000	0.000	0.000	0.000
179	A	196	GLN	0	0.005	-0.001	24.094	0.811	0.811	0.000	0.000	0.000	0.000
180	A	197	THR	0	-0.046	-0.020	20.831	-0.199	-0.199	0.000	0.000	0.000	0.000
181	A	198	VAL	0	-0.027	-0.006	23.856	0.322	0.322	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.024	0.002	20.708	-0.286	-0.286	0.000	0.000	0.000	0.000
183	A	200	LEU	0	-0.042	-0.016	24.521	0.514	0.514	0.000	0.000	0.000	0.000
184	A	201	GLU	-1	-0.845	-0.925	26.140	-11.857	-11.857	0.000	0.000	0.000	0.000
185	A	202	LEU	0	-0.007	0.012	28.088	0.462	0.462	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.817	-0.916	30.126	-9.224	-9.224	0.000	0.000	0.000	0.000
187	A	204	LYS	1	0.766	0.843	28.923	10.313	10.313	0.000	0.000	0.000	0.000
188	A	205	THR	0	-0.035	-0.012	33.732	0.259	0.259	0.000	0.000	0.000	0.000
189	A	206	VAL	0	-0.013	0.012	31.112	0.170	0.170	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.856	-0.928	28.149	-11.003	-11.003	0.000	0.000	0.000	0.000
191	A	208	HIS	0	0.057	0.009	29.745	-0.328	-0.328	0.000	0.000	0.000	0.000
192	A	209	LEU	0	0.018	0.023	23.822	-0.193	-0.193	0.000	0.000	0.000	0.000
193	A	210	PRO	0	-0.011	-0.003	23.445	-0.199	-0.199	0.000	0.000	0.000	0.000
194	A	211	THR	0	0.034	0.021	24.874	0.291	0.291	0.000	0.000	0.000	0.000
195	A	212	ALA	0	0.042	0.015	22.882	0.393	0.393	0.000	0.000	0.000	0.000
196	A	213	TRP	0	-0.029	-0.008	22.221	-0.404	-0.404	0.000	0.000	0.000	0.000
197	A	214	GLN	0	-0.021	-0.005	16.886	0.041	0.041	0.000	0.000	0.000	0.000
198	A	215	VAL	0	-0.002	-0.006	21.703	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	216	HIS	0	0.083	0.038	24.632	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	217	ARG	1	0.917	0.957	26.166	11.014	11.014	0.000	0.000	0.000	0.000
201	A	218	ASP	-1	-0.885	-0.964	28.656	-9.689	-9.689	0.000	0.000	0.000	0.000
202	A	219	TRP	0	-0.022	-0.004	29.107	0.229	0.229	0.000	0.000	0.000	0.000
203	A	220	PHE	0	-0.012	-0.012	29.395	0.277	0.277	0.000	0.000	0.000	0.000
204	A	221	ASN	0	-0.012	-0.007	31.340	0.325	0.325	0.000	0.000	0.000	0.000
205	A	222	ASP	-1	-0.910	-0.934	34.252	-8.352	-8.352	0.000	0.000	0.000	0.000
206	A	223	LEU	0	-0.046	-0.008	32.340	0.168	0.168	0.000	0.000	0.000	0.000
207	A	224	ALA	0	-0.001	0.005	36.335	0.164	0.164	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.027	-0.019	36.533	0.130	0.130	0.000	0.000	0.000	0.000
209	A	226	PRO	0	-0.003	0.027	40.368	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	227	TRP	0	-0.019	-0.027	38.655	-0.308	-0.308	0.000	0.000	0.000	0.000
211	A	228	LYS	1	0.837	0.926	39.157	8.012	8.012	0.000	0.000	0.000	0.000
212	A	229	HIS	0	0.073	0.041	37.760	-0.270	-0.270	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.894	-0.952	35.025	-8.722	-8.722	0.000	0.000	0.000	0.000
214	A	231	GLY	0	-0.010	-0.005	38.237	0.061	0.061	0.000	0.000	0.000	0.000
215	A	232	ALA	0	-0.010	0.005	41.463	0.228	0.228	0.000	0.000	0.000	0.000
216	A	233	GLN	0	-0.017	-0.020	43.134	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.033	-0.024	45.766	0.075	0.075	0.000	0.000	0.000	0.000
218	A	235	TRP	0	0.008	0.012	39.003	-0.168	-0.168	0.000	0.000	0.000	0.000
219	A	236	ASN	0	-0.019	0.000	42.395	0.316	0.316	0.000	0.000	0.000	0.000
220	A	237	ASN	0	0.005	-0.019	44.077	-0.260	-0.260	0.000	0.000	0.000	0.000
221	A	238	ALA	0	0.053	0.016	45.413	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	239	GLU	-1	-0.832	-0.920	46.962	-6.634	-6.634	0.000	0.000	0.000	0.000
223	A	240	ARG	1	0.848	0.928	40.672	7.486	7.486	0.000	0.000	0.000	0.000
224	A	241	LEU	0	-0.019	-0.016	42.242	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	242	VAL	0	-0.039	-0.006	46.544	0.065	0.065	0.000	0.000	0.000	0.000
226	A	243	GLU	-1	-0.869	-0.922	50.164	-6.184	-6.184	0.000	0.000	0.000	0.000
227	A	244	PHE	0	-0.030	-0.024	52.921	0.045	0.045	0.000	0.000	0.000	0.000
228	A	245	GLY	0	0.015	0.009	56.670	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	246	ALA	0	-0.028	-0.014	59.167	0.033	0.033	0.000	0.000	0.000	0.000
230	A	247	PRO	0	-0.018	-0.007	62.670	0.005	0.005	0.000	0.000	0.000	0.000
231	A	248	HIS	0	0.028	0.013	63.667	0.128	0.128	0.000	0.000	0.000	0.000
232	A	249	ALA	0	-0.028	-0.017	67.980	0.027	0.027	0.000	0.000	0.000	0.000
233	A	250	VAL	0	-0.001	0.007	69.492	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.936	0.961	65.225	4.805	4.805	0.000	0.000	0.000	0.000
235	A	252	MET	0	0.018	0.018	60.720	0.040	0.040	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.879	-0.918	59.109	-5.236	-5.236	0.000	0.000	0.000	0.000
237	A	254	VAL	0	-0.003	-0.008	53.979	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	255	TYR	0	-0.003	-0.005	52.566	0.029	0.029	0.000	0.000	0.000	0.000
239	A	256	ASN	0	-0.007	0.003	47.404	-0.157	-0.157	0.000	0.000	0.000	0.000
240	A	257	LEU	0	-0.034	-0.021	46.216	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	258	GLY	0	0.003	0.002	45.569	-0.099	-0.099	0.000	0.000	0.000	0.000
242	A	259	ASP	-1	-0.838	-0.896	39.391	-8.156	-8.156	0.000	0.000	0.000	0.000
243	A	260	GLN	0	0.044	0.005	38.763	-0.131	-0.131	0.000	0.000	0.000	0.000
244	A	261	THR	0	-0.060	-0.053	34.260	-0.280	-0.280	0.000	0.000	0.000	0.000
245	A	262	GLY	0	-0.015	-0.001	34.726	-0.257	-0.257	0.000	0.000	0.000	0.000
246	A	263	VAL	0	0.023	0.005	35.063	-0.232	-0.232	0.000	0.000	0.000	0.000
247	A	264	LEU	0	0.021	0.015	31.462	-0.201	-0.201	0.000	0.000	0.000	0.000
248	A	265	LEU	0	0.027	0.001	29.623	-0.329	-0.329	0.000	0.000	0.000	0.000
249	A	266	LYS	1	0.934	0.979	30.048	8.258	8.258	0.000	0.000	0.000	0.000
250	A	267	ALA	0	-0.028	-0.019	30.765	-0.227	-0.227	0.000	0.000	0.000	0.000
251	A	268	LEU	0	0.013	0.013	26.283	-0.252	-0.252	0.000	0.000	0.000	0.000
252	A	269	ALA	0	0.013	0.022	25.757	-0.573	-0.573	0.000	0.000	0.000	0.000
253	A	270	GLY	0	-0.015	-0.011	23.133	0.140	0.140	0.000	0.000	0.000	0.000
254	A	271	VAL	0	-0.044	-0.007	21.876	-0.535	-0.535	0.000	0.000	0.000	0.000
255	A	272	PRO	0	0.011	0.021	17.788	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	273	VAL	0	0.023	0.001	17.935	0.534	0.534	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.009	0.000	17.970	-0.820	-0.820	0.000	0.000	0.000	0.000
258	A	275	HIS	0	-0.009	-0.024	14.855	-0.234	-0.234	0.000	0.000	0.000	0.000
259	A	276	ILE	0	0.025	0.014	17.822	-0.522	-0.522	0.000	0.000	0.000	0.000
260	A	277	GLU	-1	-0.891	-0.951	17.201	-17.111	-17.111	0.000	0.000	0.000	0.000
261	A	278	GLY	0	0.011	0.003	20.411	0.046	0.046	0.000	0.000	0.000	0.000
262	A	279	THR	0	-0.021	-0.045	23.798	0.264	0.264	0.000	0.000	0.000	0.000
263	A	280	LYS	1	0.848	0.956	18.200	15.115	15.115	0.000	0.000	0.000	0.000
264	A	281	TYR	0	-0.054	-0.048	19.959	-0.153	-0.153	0.000	0.000	0.000	0.000
265	A	282	HIS	0	-0.038	-0.029	14.271	-0.819	-0.819	0.000	0.000	0.000	0.000
266	A	283	LEU	0	0.009	0.022	13.980	0.441	0.441	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.902	0.936	10.217	21.840	21.840	0.000	0.000	0.000	0.000
268	A	285	SER	0	0.025	0.011	9.383	-3.050	-3.050	0.000	0.000	0.000	0.000
269	A	286	GLY	0	0.051	0.019	9.166	2.678	2.678	0.000	0.000	0.000	0.000
270	A	287	HIS	0	-0.028	-0.018	8.217	-4.589	-4.589	0.000	0.000	0.000	0.000
271	A	288	VAL	0	0.010	0.018	9.631	2.882	2.882	0.000	0.000	0.000	0.000
272	A	289	THR	0	-0.034	-0.022	10.576	-1.732	-1.732	0.000	0.000	0.000	0.000
273	A	291	GLU	-1	-0.855	-0.922	15.002	-15.141	-15.141	0.000	0.000	0.000	0.000
274	A	292	VAL	0	-0.038	-0.044	15.530	0.373	0.373	0.000	0.000	0.000	0.000
275	A	293	GLY	0	-0.014	0.003	18.415	0.249	0.249	0.000	0.000	0.000	0.000
276	A	294	LEU	0	-0.016	-0.015	18.743	0.079	0.079	0.000	0.000	0.000	0.000
277	A	295	GLU	-1	-0.764	-0.881	23.049	-11.017	-11.017	0.000	0.000	0.000	0.000
278	A	296	LYS	1	0.924	0.974	26.304	9.973	9.973	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.029	-0.016	21.871	0.005	0.005	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.985	1.004	22.043	13.267	13.267	0.000	0.000	0.000	0.000
281	A	299	MET	0	0.020	0.021	18.421	-0.491	-0.491	0.000	0.000	0.000	0.000
282	A	300	LYS	1	0.845	0.924	16.402	15.441	15.441	0.000	0.000	0.000	0.000
283	A	301	GLY	0	0.015	0.010	16.212	-0.841	-0.841	0.000	0.000	0.000	0.000
284	A	302	LEU	0	0.026	-0.002	12.092	0.000	0.000	0.000	0.000	0.000	0.000
285	A	303	THR	0	-0.051	-0.020	15.147	-0.475	-0.475	0.000	0.000	0.000	0.000
286	A	304	TYR	0	-0.026	-0.033	7.567	1.289	1.289	0.000	0.000	0.000	0.000
287	A	305	THR	0	0.014	0.014	14.077	0.538	0.538	0.000	0.000	0.000	0.000
288	A	306	MET	0	-0.011	-0.009	14.616	-1.076	-1.076	0.000	0.000	0.000	0.000
289	A	307	CYS	0	-0.063	-0.026	10.026	1.724	1.724	0.000	0.000	0.000	0.000
290	A	308	ASP	-1	-0.785	-0.899	15.114	-13.676	-13.676	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.955	0.974	17.540	12.638	12.638	0.000	0.000	0.000	0.000
292	A	310	THR	0	-0.023	-0.012	19.168	0.098	0.098	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.854	0.965	16.837	14.406	14.406	0.000	0.000	0.000	0.000
294	A	312	PHE	0	0.045	0.003	11.498	-1.087	-1.087	0.000	0.000	0.000	0.000
295	A	313	THR	0	-0.003	0.002	14.871	0.865	0.865	0.000	0.000	0.000	0.000
296	A	314	TRP	0	0.038	-0.003	12.797	-1.619	-1.619	0.000	0.000	0.000	0.000
297	A	315	LYS	1	0.870	0.950	8.064	26.358	26.358	0.000	0.000	0.000	0.000
298	A	316	ARG	1	0.935	0.960	10.088	25.799	25.799	0.000	0.000	0.000	0.000
299	A	317	ALA	0	0.029	0.019	12.508	-1.146	-1.146	0.000	0.000	0.000	0.000
300	A	318	PRO	0	-0.001	-0.011	13.946	-0.735	-0.735	0.000	0.000	0.000	0.000
301	A	319	THR	0	0.003	0.002	13.519	1.878	1.878	0.000	0.000	0.000	0.000
302	A	320	ASP	-1	-0.901	-0.930	13.704	-19.594	-19.594	0.000	0.000	0.000	0.000
303	A	321	SER	0	-0.028	-0.054	10.381	0.392	0.392	0.000	0.000	0.000	0.000
304	A	322	GLY	0	-0.033	-0.017	12.237	-0.743	-0.743	0.000	0.000	0.000	0.000
305	A	323	HIS	1	0.794	0.877	8.789	28.386	28.386	0.000	0.000	0.000	0.000
306	A	324	ASP	-1	-0.912	-0.957	13.535	-17.380	-17.380	0.000	0.000	0.000	0.000
307	A	325	THR	0	-0.056	0.027	9.975	0.182	0.182	0.000	0.000	0.000	0.000
308	A	326	VAL	0	0.028	0.022	12.385	0.509	0.509	0.000	0.000	0.000	0.000
309	A	327	VAL	0	-0.016	-0.008	7.847	-2.304	-2.304	0.000	0.000	0.000	0.000
310	A	328	MET	0	-0.031	0.001	9.345	3.622	3.622	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.893	-0.959	6.921	-34.209	-34.209	0.000	0.000	0.000	0.000
312	A	330	VAL	0	-0.010	0.016	9.104	2.929	2.929	0.000	0.000	0.000	0.000
313	A	331	THR	0	-0.027	-0.030	9.806	-2.333	-2.333	0.000	0.000	0.000	0.000
314	A	332	PHE	0	0.003	0.010	11.131	0.951	0.951	0.000	0.000	0.000	0.000
315	A	333	SER	0	-0.024	-0.015	12.747	-0.216	-0.216	0.000	0.000	0.000	0.000
316	A	334	GLY	0	0.003	-0.017	15.096	0.848	0.848	0.000	0.000	0.000	0.000
317	A	335	THR	0	-0.028	-0.018	14.416	-0.127	-0.127	0.000	0.000	0.000	0.000
318	A	336	LYS	1	0.905	0.994	8.893	21.129	21.129	0.000	0.000	0.000	0.000
319	A	337	PRO	0	0.017	0.008	8.557	1.102	1.102	0.000	0.000	0.000	0.000
320	A	339	ARG	1	0.863	0.927	10.028	21.118	21.118	0.000	0.000	0.000	0.000
321	A	340	ILE	0	0.012	-0.004	8.273	2.206	2.206	0.000	0.000	0.000	0.000
322	A	341	PRO	0	-0.066	-0.017	11.664	-0.518	-0.518	0.000	0.000	0.000	0.000
323	A	342	VAL	0	0.019	0.001	10.300	0.627	0.627	0.000	0.000	0.000	0.000
324	A	343	ARG	1	0.920	0.976	13.596	15.074	15.074	0.000	0.000	0.000	0.000
325	A	344	ALA	0	0.028	0.002	16.387	-0.248	-0.248	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.024	0.008	18.562	0.300	0.300	0.000	0.000	0.000	0.000
327	A	346	ALA	0	0.083	0.038	22.100	-0.206	-0.206	0.000	0.000	0.000	0.000
328	A	347	HIS	0	0.015	-0.010	24.218	0.154	0.154	0.000	0.000	0.000	0.000
329	A	348	GLY	0	-0.025	0.016	27.130	0.309	0.309	0.000	0.000	0.000	0.000
330	A	349	SER	0	0.035	-0.017	26.952	0.169	0.169	0.000	0.000	0.000	0.000
331	A	350	PRO	0	-0.074	-0.037	25.776	-0.498	-0.498	0.000	0.000	0.000	0.000
332	A	351	ASP	-1	-0.882	-0.928	25.640	-11.153	-11.153	0.000	0.000	0.000	0.000
333	A	352	VAL	0	-0.036	-0.014	23.182	-0.225	-0.225	0.000	0.000	0.000	0.000
334	A	353	ASN	0	-0.009	-0.010	16.317	-0.338	-0.338	0.000	0.000	0.000	0.000
335	A	354	VAL	0	0.012	-0.003	19.202	-0.083	-0.083	0.000	0.000	0.000	0.000
336	A	355	ALA	0	-0.023	-0.011	14.206	-0.345	-0.345	0.000	0.000	0.000	0.000
337	A	356	MET	0	-0.035	-0.007	13.705	0.145	0.145	0.000	0.000	0.000	0.000
338	A	357	LEU	0	-0.031	-0.025	8.535	-0.378	-0.378	0.000	0.000	0.000	0.000
339	A	358	ILE	0	0.006	0.004	6.029	0.850	0.850	0.000	0.000	0.000	0.000
340	A	359	THR	0	-0.036	-0.016	3.003	-0.484	0.022	0.035	-0.133	-0.407	0.000
341	A	360	PRO	0	-0.005	0.014	3.769	5.733	5.988	-0.001	-0.087	-0.168	0.000
342	A	361	ASN	0	0.025	-0.006	4.830	8.081	8.081	0.000	0.000	0.000	0.000
343	A	362	PRO	0	-0.002	0.027	5.215	-5.247	-5.247	0.000	0.000	0.000	0.000
344	A	363	THR	0	-0.004	-0.024	5.671	3.710	3.710	0.000	0.000	0.000	0.000
345	A	364	ILE	0	-0.035	-0.009	5.847	-3.035	-3.035	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.767	-0.861	3.593	-31.028	-30.792	0.002	-0.051	-0.187	0.000
347	A	366	ASN	0	0.033	-0.016	5.802	0.662	0.662	0.000	0.000	0.000	0.000
348	A	367	ASN	0	-0.025	-0.014	2.422	-1.414	-0.407	2.602	-1.493	-2.116	-0.016
349	A	368	GLY	0	0.048	0.016	3.040	-0.356	0.166	0.054	-0.213	-0.362	0.001
350	A	369	GLY	0	0.024	0.036	2.665	-0.213	0.736	0.412	-0.557	-0.804	0.000
351	A	370	GLY	0	0.000	-0.007	3.385	3.366	3.327	0.028	0.164	-0.153	0.000
352	A	371	PHE	0	-0.037	-0.011	3.183	2.681	3.693	0.058	-0.206	-0.864	0.001
353	A	372	ILE	0	0.010	-0.007	5.208	-3.860	-3.803	-0.001	-0.003	-0.053	0.000
354	A	373	GLU	-1	-0.821	-0.905	6.192	-34.179	-34.179	0.000	0.000	0.000	0.000
355	A	374	MET	0	-0.009	-0.007	7.703	-0.157	-0.157	0.000	0.000	0.000	0.000
356	A	375	GLN	0	0.030	0.019	10.614	0.522	0.522	0.000	0.000	0.000	0.000
357	A	376	LEU	0	-0.018	-0.017	13.840	0.109	0.109	0.000	0.000	0.000	0.000
358	A	377	PRO	0	0.036	0.023	17.173	0.263	0.263	0.000	0.000	0.000	0.000
359	A	378	PRO	0	0.010	-0.014	20.792	-0.134	-0.134	0.000	0.000	0.000	0.000
360	A	379	GLY	0	-0.003	-0.001	22.978	0.388	0.388	0.000	0.000	0.000	0.000
361	A	380	ASP	-1	-0.898	-0.939	23.657	-12.159	-12.159	0.000	0.000	0.000	0.000
362	A	381	ASN	0	0.000	-0.014	20.315	0.228	0.228	0.000	0.000	0.000	0.000
363	A	382	ILE	0	-0.026	-0.008	21.476	0.030	0.030	0.000	0.000	0.000	0.000
364	A	383	ILE	0	0.000	-0.008	14.944	-0.249	-0.249	0.000	0.000	0.000	0.000
365	A	384	TYR	0	-0.004	-0.024	17.322	0.809	0.809	0.000	0.000	0.000	0.000
366	A	385	VAL	0	-0.001	0.010	12.891	-0.986	-0.986	0.000	0.000	0.000	0.000
367	A	386	GLY	0	0.008	-0.012	15.659	0.462	0.462	0.000	0.000	0.000	0.000
368	A	387	GLU	-1	-0.942	-1.001	18.174	-12.370	-12.370	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.056	0.011	15.503	0.617	0.617	0.000	0.000	0.000	0.000
370	A	389	SER	0	0.010	0.001	18.750	-0.648	-0.648	0.000	0.000	0.000	0.000
371	A	390	HIS	0	-0.009	-0.029	18.357	0.055	0.055	0.000	0.000	0.000	0.000
372	A	391	GLN	0	-0.014	0.019	20.197	-0.242	-0.242	0.000	0.000	0.000	0.000
373	A	392	TRP	0	-0.020	-0.021	17.601	-0.538	-0.538	0.000	0.000	0.000	0.000
374	A	393	PHE	0	0.027	0.022	20.723	0.275	0.275	0.000	0.000	0.000	0.000
375	A	394	GLN	0	-0.057	0.010	18.108	-1.008	-1.008	0.000	0.000	0.000	0.000
376	A	395	LYS	1	1.001	1.005	20.474	15.059	15.059	0.000	0.000	0.000	0.000
377	A	396	GLY	0	0.043	0.007	22.539	-0.421	-0.421	0.000	0.000	0.000	0.000
378	A	397	SER	0	0.006	-0.001	22.402	-0.150	-0.150	0.000	0.000	0.000	0.000
379	A	398	SER	0	-0.009	-0.014	24.566	0.569	0.569	0.000	0.000	0.000	0.000
380	A	399	ILE	0	0.037	0.026	25.464	-0.462	-0.462	0.000	0.000	0.000	0.000
381	A	400	GLY	0	0.013	0.005	27.627	-0.125	-0.125	0.000	0.000	0.000	0.000
382	A	401	ARG	1	0.825	0.925	27.245	11.240	11.240	0.000	0.000	0.000	0.000

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