FMO DATABASE

FMODB ID: 2LN1R

Calculation Name: 3D3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MTJ6

Base Structure: X-ray

Registration Date: 2023-09-27

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	395
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6582743.011782
FMO2-HF: Nuclear repulsion	6427372.101735
FMO2-HF: Total energy	-155370.910047
FMO2-MP2: Total energy	-155818.873605

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:GLN)

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

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.
-3.417	0.708	0.707	-1.537	-3.294	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.018

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	GLN	0	0.037	0.014	2.414	-1.758	0.976	0.504	-1.172	-2.066	0.002
4	A	5	GLU	-1	-0.899	-0.948	2.937	-7.774	-6.574	0.204	-0.343	-1.060	-0.002
5	A	6	LEU	0	-0.029	-0.026	4.413	1.522	1.713	-0.001	-0.022	-0.168	0.000
6	A	7	TYR	0	-0.113	-0.077	6.803	0.780	0.780	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.883	0.919	7.577	2.580	2.580	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.010	-0.007	8.582	0.845	0.845	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.910	0.969	10.531	1.866	1.866	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.058	-0.006	12.192	0.247	0.247	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.032	-0.004	14.588	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.047	-0.012	18.300	0.055	0.055	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.090	0.012	21.686	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.796	-0.878	23.818	-0.436	-0.436	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.823	-0.901	20.807	-0.822	-0.822	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.071	0.029	21.049	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.039	0.007	22.767	0.032	0.032	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.033	-0.035	26.453	0.028	0.028	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.977	-0.979	22.729	-0.626	-0.626	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.093	-0.065	23.269	0.029	0.029	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.014	0.002	24.946	0.038	0.038	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.936	0.985	26.789	0.460	0.460	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.048	0.038	30.517	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.053	-0.017	34.038	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.011	-0.045	29.379	0.005	0.005	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.913	0.968	32.015	0.201	0.201	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.018	0.008	28.831	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.003	0.011	28.591	0.024	0.024	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.010	-0.004	27.877	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.031	0.002	26.551	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.006	-0.013	27.530	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.051	0.011	29.662	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.002	-0.015	30.062	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.010	-0.013	25.424	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.014	0.008	26.356	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.025	0.009	25.202	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.082	0.038	27.126	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.827	0.913	25.105	0.375	0.375	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.053	0.025	24.335	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.020	-0.010	27.162	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.041	-0.043	30.037	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.032	-0.046	27.579	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.014	0.021	29.627	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.003	-0.003	31.696	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.774	0.864	28.240	0.414	0.414	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.031	-0.014	29.356	0.010	0.010	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.972	0.978	32.837	0.245	0.245	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-1.036	-1.010	35.929	-0.238	-0.238	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.906	0.943	31.439	0.362	0.362	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.010	0.030	30.935	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.892	-0.943	34.630	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.047	-0.023	36.954	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.004	0.019	32.306	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.040	-0.015	34.858	0.017	0.017	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.017	-0.001	32.411	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.024	-0.005	32.907	0.017	0.017	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.017	-0.013	32.520	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.038	-0.006	34.137	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.023	0.006	34.705	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	TYR	0	0.032	0.044	33.402	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.015	-0.017	33.018	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.015	-0.002	33.024	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.823	-0.931	32.185	-0.262	-0.262	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.089	-0.035	34.096	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.003	-0.019	33.975	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.142	0.107	33.577	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.073	-0.038	37.501	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.003	0.008	39.852	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.036	0.006	41.587	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.908	-0.961	41.230	-0.187	-0.187	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.024	0.014	35.766	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.936	0.987	40.196	0.148	0.148	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.093	-0.055	42.240	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.826	0.917	37.115	0.228	0.228	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.078	0.019	34.971	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.048	0.000	37.475	0.008	0.008	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.051	0.040	37.730	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.028	-0.027	37.673	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.013	0.014	38.379	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	101	CYM	-1	-0.810	-0.888	42.391	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	102	HIS	1	0.752	0.843	41.134	0.048	0.048	0.000	0.000	0.000	0.000
82	A	103	PHE	0	-0.049	-0.018	34.211	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	104	HIS	0	-0.043	-0.054	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	105	GLU	-1	-0.857	-0.941	35.482	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	106	VAL	0	-0.026	0.004	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	107	PRO	0	-0.004	0.004	30.887	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	108	GLU	-1	-0.878	-0.949	32.181	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.040	-0.028	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	110	PHE	0	0.057	0.019	29.828	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.907	0.980	27.181	0.063	0.063	0.000	0.000	0.000	0.000
91	A	112	GLN	0	-0.060	-0.056	31.368	0.015	0.015	0.000	0.000	0.000	0.000
92	A	113	GLY	0	-0.024	-0.004	33.311	0.002	0.002	0.000	0.000	0.000	0.000
93	A	114	PHE	0	-0.052	-0.011	34.458	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	115	PHE	0	-0.024	-0.023	32.305	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	116	PRO	0	-0.034	-0.001	32.568	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.046	-0.025	26.778	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	118	ASP	-1	-0.838	-0.915	28.020	-0.258	-0.258	0.000	0.000	0.000	0.000
98	A	119	VAL	0	-0.043	-0.035	24.467	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	120	ALA	0	0.014	0.006	23.443	0.031	0.031	0.000	0.000	0.000	0.000
100	A	121	VAL	0	-0.023	-0.007	23.254	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	122	VAL	0	0.040	0.011	20.688	0.040	0.040	0.000	0.000	0.000	0.000
102	A	123	GLN	0	0.007	0.017	22.030	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	124	VAL	0	0.018	0.018	16.690	0.034	0.034	0.000	0.000	0.000	0.000
104	A	125	SER	0	0.050	0.028	16.783	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	126	THR	0	-0.045	-0.032	14.389	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	127	PRO	0	-0.019	-0.018	10.091	0.090	0.090	0.000	0.000	0.000	0.000
107	A	128	ASN	0	0.008	0.030	10.907	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	129	GLU	-1	-0.899	-0.964	8.563	0.511	0.511	0.000	0.000	0.000	0.000
109	A	130	GLU	-1	-0.915	-0.981	7.153	0.784	0.784	0.000	0.000	0.000	0.000
110	A	131	GLY	0	-0.039	-0.014	7.433	0.019	0.019	0.000	0.000	0.000	0.000
111	A	132	TYR	0	-0.033	-0.039	8.143	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	133	CYS	0	0.015	0.030	11.830	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	134	SER	0	0.024	0.042	14.565	0.065	0.065	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.033	-0.022	18.230	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	136	GLY	0	0.026	0.011	21.240	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	137	VAL	0	-0.030	-0.042	22.888	0.030	0.030	0.000	0.000	0.000	0.000
117	A	138	SER	0	0.006	-0.008	25.475	0.019	0.019	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.007	0.048	25.252	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	140	ASP	-1	-0.777	-0.908	26.328	-0.161	-0.161	0.000	0.000	0.000	0.000
120	A	141	TYR	0	-0.035	-0.039	29.364	0.016	0.016	0.000	0.000	0.000	0.000
121	A	142	THR	0	-0.002	0.001	25.053	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	143	LYS	1	0.891	0.954	20.852	0.044	0.044	0.000	0.000	0.000	0.000
123	A	144	ALA	0	-0.025	-0.019	23.807	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	145	ALA	0	-0.009	0.013	26.163	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	146	ALA	0	-0.007	-0.018	20.815	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	147	GLU	-1	-0.943	-0.983	21.659	-0.108	-0.108	0.000	0.000	0.000	0.000
127	A	148	CYS	0	-0.055	-0.017	22.929	0.022	0.022	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.002	0.020	23.570	0.004	0.004	0.000	0.000	0.000	0.000
129	A	150	PRO	0	-0.035	-0.012	22.099	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	151	VAL	0	-0.029	0.000	20.854	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	152	VAL	0	0.013	0.009	18.740	0.055	0.055	0.000	0.000	0.000	0.000
132	A	153	VAL	0	0.001	-0.009	19.028	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	154	ALA	0	0.026	0.012	17.361	0.062	0.062	0.000	0.000	0.000	0.000
134	A	155	GLU	-1	-0.857	-0.936	18.600	-0.502	-0.502	0.000	0.000	0.000	0.000
135	A	156	VAL	0	-0.015	-0.023	14.580	0.035	0.035	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.028	0.001	17.796	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.913	0.942	14.710	0.828	0.828	0.000	0.000	0.000	0.000
138	A	159	GLN	0	-0.070	-0.038	19.511	0.063	0.063	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.053	0.020	20.763	0.054	0.054	0.000	0.000	0.000	0.000
140	A	161	PRO	0	-0.014	-0.009	20.950	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	162	PHE	0	-0.015	-0.007	15.331	0.001	0.001	0.000	0.000	0.000	0.000
142	A	163	ILE	0	0.008	0.008	20.473	0.033	0.033	0.000	0.000	0.000	0.000
143	A	164	GLY	0	0.035	0.025	20.986	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.082	0.037	21.975	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.980	-0.986	21.791	0.028	0.028	0.000	0.000	0.000	0.000
146	A	167	ASN	0	0.005	-0.010	21.546	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.016	-0.014	15.874	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	169	ILE	0	0.005	0.000	15.626	0.020	0.020	0.000	0.000	0.000	0.000
149	A	170	HIS	0	-0.007	0.025	7.716	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.057	0.024	7.701	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	172	SER	0	-0.052	-0.049	9.075	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	173	LYS	1	0.874	0.935	10.997	0.174	0.174	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.000	0.011	13.669	0.069	0.069	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.020	-0.005	14.340	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	176	HIS	0	0.061	0.018	16.130	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	177	ILE	0	-0.037	-0.003	12.494	0.085	0.085	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.018	0.007	16.392	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	179	GLU	-1	-0.819	-0.882	13.774	-1.285	-1.285	0.000	0.000	0.000	0.000
159	A	180	VAL	0	-0.070	-0.056	17.483	0.039	0.039	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.867	-0.938	20.008	-0.423	-0.423	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.850	-0.913	22.499	-0.312	-0.312	0.000	0.000	0.000	0.000
162	A	183	PRO	0	-0.001	0.019	25.737	0.000	0.000	0.000	0.000	0.000	0.000
163	A	184	ILE	0	-0.050	-0.025	24.674	0.002	0.002	0.000	0.000	0.000	0.000
164	A	185	ALA	0	0.051	0.034	28.536	0.017	0.017	0.000	0.000	0.000	0.000
165	A	186	GLU	-1	-0.892	-0.953	32.005	-0.148	-0.148	0.000	0.000	0.000	0.000
166	A	187	VAL	0	-0.026	-0.013	34.408	0.001	0.001	0.000	0.000	0.000	0.000
167	A	188	LEU	0	-0.022	-0.011	37.567	0.008	0.008	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.005	0.006	39.131	0.000	0.000	0.000	0.000	0.000	0.000
169	A	190	PRO	0	-0.024	-0.035	42.029	0.002	0.002	0.000	0.000	0.000	0.000
170	A	191	ALA	0	-0.035	0.007	44.838	0.003	0.003	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.028	0.027	46.460	0.000	0.000	0.000	0.000	0.000	0.000
172	A	193	SER	0	0.038	0.005	49.719	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.819	-0.935	53.201	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	195	LEU	0	-0.057	-0.021	56.337	0.002	0.002	0.000	0.000	0.000	0.000
175	A	196	GLU	-1	-0.870	-0.949	50.894	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	197	LEU	0	0.004	0.023	50.967	0.002	0.002	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.958	0.983	53.744	0.030	0.030	0.000	0.000	0.000	0.000
178	A	199	ILE	0	-0.041	-0.001	52.979	0.003	0.003	0.000	0.000	0.000	0.000
179	A	200	GLY	0	0.060	0.011	51.148	0.003	0.003	0.000	0.000	0.000	0.000
180	A	201	GLN	0	-0.002	-0.014	51.980	0.001	0.001	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.019	-0.028	54.650	0.005	0.005	0.000	0.000	0.000	0.000
182	A	203	CYS	0	-0.024	0.007	50.737	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	ALA	0	0.078	0.039	51.235	0.003	0.003	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.055	-0.022	52.233	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.128	-0.061	52.317	0.002	0.002	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.045	-0.011	47.466	0.002	0.002	0.000	0.000	0.000	0.000
187	A	208	LYS	1	0.909	0.949	49.352	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.880	-0.946	47.755	0.018	0.018	0.000	0.000	0.000	0.000
189	A	210	GLY	0	-0.100	-0.062	44.624	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	ASP	-1	-0.774	-0.866	44.346	0.017	0.017	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.095	-0.064	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	213	LEU	0	0.006	0.015	41.580	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	214	GLN	0	-0.047	-0.031	39.744	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.001	0.023	40.678	0.000	0.000	0.000	0.000	0.000	0.000
195	A	216	GLY	0	0.080	0.041	40.393	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	217	ILE	0	0.001	-0.007	38.090	0.003	0.003	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.023	-0.001	41.431	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	219	GLY	0	0.087	0.051	44.661	0.004	0.004	0.000	0.000	0.000	0.000
199	A	220	ILE	0	0.018	0.000	47.873	0.004	0.004	0.000	0.000	0.000	0.000
200	A	221	PRO	0	-0.015	-0.013	43.147	0.005	0.005	0.000	0.000	0.000	0.000
201	A	222	ASP	-1	-0.851	-0.932	43.989	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	223	ALA	0	0.014	0.005	45.307	0.004	0.004	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.053	-0.025	46.320	0.004	0.004	0.000	0.000	0.000	0.000
204	A	225	LEU	0	-0.016	-0.017	41.360	0.004	0.004	0.000	0.000	0.000	0.000
205	A	226	ARG	1	0.844	0.942	45.568	0.037	0.037	0.000	0.000	0.000	0.000
206	A	227	ALA	0	-0.008	0.002	48.293	0.003	0.003	0.000	0.000	0.000	0.000
207	A	228	LEU	0	-0.014	-0.004	45.933	0.003	0.003	0.000	0.000	0.000	0.000
208	A	229	GLU	-1	-0.833	-0.930	46.857	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	230	GLY	0	-0.063	-0.024	48.343	0.003	0.003	0.000	0.000	0.000	0.000
210	A	231	HIS	0	-0.018	-0.004	47.441	0.002	0.002	0.000	0.000	0.000	0.000
211	A	232	LYS	1	0.938	0.958	45.849	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	233	ASP	-1	-0.892	-0.972	42.363	0.039	0.039	0.000	0.000	0.000	0.000
213	A	234	LEU	0	0.050	0.059	42.222	0.002	0.002	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.052	0.013	38.569	0.005	0.005	0.000	0.000	0.000	0.000
215	A	236	ILE	0	-0.033	-0.020	35.486	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	237	HIS	0	-0.034	-0.034	34.468	0.013	0.013	0.000	0.000	0.000	0.000
217	A	238	THR	0	0.008	0.019	35.703	0.002	0.002	0.000	0.000	0.000	0.000
218	A	239	GLU	-1	-0.772	-0.864	34.857	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	240	MET	0	-0.010	-0.011	34.255	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	241	PHE	0	-0.005	-0.007	31.240	0.008	0.008	0.000	0.000	0.000	0.000
221	A	242	THR	0	0.075	0.044	34.693	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	243	ASP	-1	-0.766	-0.889	36.558	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	244	GLY	0	0.002	0.006	37.480	0.006	0.006	0.000	0.000	0.000	0.000
224	A	245	VAL	0	0.050	0.005	35.538	0.008	0.008	0.000	0.000	0.000	0.000
225	A	246	MET	0	0.017	0.041	34.415	0.008	0.008	0.000	0.000	0.000	0.000
226	A	247	ARG	1	0.859	0.942	36.250	0.046	0.046	0.000	0.000	0.000	0.000
227	A	248	MET	0	0.002	-0.007	39.620	0.007	0.007	0.000	0.000	0.000	0.000
228	A	249	ILE	0	-0.023	0.009	33.881	0.006	0.006	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.878	0.936	33.944	0.047	0.047	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.799	0.918	38.245	0.023	0.023	0.000	0.000	0.000	0.000
231	A	252	GLY	0	0.028	0.018	40.074	0.004	0.004	0.000	0.000	0.000	0.000
232	A	253	ILE	0	-0.067	-0.023	41.091	0.005	0.005	0.000	0.000	0.000	0.000
233	A	254	ILE	0	-0.045	-0.014	36.897	0.003	0.003	0.000	0.000	0.000	0.000
234	A	255	ASN	0	0.004	-0.021	36.988	0.003	0.003	0.000	0.000	0.000	0.000
235	A	256	GLY	0	0.048	-0.041	36.791	0.007	0.007	0.000	0.000	0.000	0.000
236	A	257	LYS	1	0.972	0.995	37.266	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	258	LYS	1	0.891	0.949	39.227	-0.033	-0.033	0.000	0.000	0.000	0.000
238	A	259	LYS	1	0.809	0.997	34.789	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	260	THR	0	0.007	0.015	38.674	0.006	0.006	0.000	0.000	0.000	0.000
240	A	261	LEU	0	-0.020	0.002	34.120	0.008	0.008	0.000	0.000	0.000	0.000
241	A	262	HIS	1	0.862	0.906	29.456	-0.072	-0.072	0.000	0.000	0.000	0.000
242	A	263	PRO	0	0.036	0.009	32.719	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	264	GLU	-1	-0.941	-0.981	32.870	0.099	0.099	0.000	0.000	0.000	0.000
244	A	265	LYS	1	0.897	0.969	27.876	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	266	VAL	0	-0.075	-0.016	31.342	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	267	VAL	0	-0.033	-0.031	30.447	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	268	THR	0	-0.013	0.002	30.658	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	269	SER	0	-0.002	0.011	29.746	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	LEU	0	0.018	0.001	29.710	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.027	-0.009	28.495	0.015	0.015	0.000	0.000	0.000	0.000
251	A	272	PHE	0	0.035	0.008	30.891	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.023	-0.024	33.044	0.015	0.015	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.012	-0.010	34.507	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	275	LYS	1	0.956	0.972	28.598	0.176	0.176	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.881	-0.939	31.264	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	277	LEU	0	-0.034	-0.012	31.745	0.009	0.009	0.000	0.000	0.000	0.000
257	A	278	TYR	0	-0.018	-0.008	27.695	0.013	0.013	0.000	0.000	0.000	0.000
258	A	279	ASP	-1	-0.837	-0.946	27.464	-0.148	-0.148	0.000	0.000	0.000	0.000
259	A	280	PHE	0	-0.072	-0.026	27.980	0.015	0.015	0.000	0.000	0.000	0.000
260	A	281	VAL	0	-0.034	-0.047	26.481	0.016	0.016	0.000	0.000	0.000	0.000
261	A	282	ASN	0	0.003	0.008	22.104	0.008	0.008	0.000	0.000	0.000	0.000
262	A	283	ASN	0	-0.041	-0.002	19.448	0.036	0.036	0.000	0.000	0.000	0.000
263	A	284	ASN	0	0.039	0.026	22.629	0.036	0.036	0.000	0.000	0.000	0.000
264	A	285	PRO	0	0.024	0.007	24.743	0.000	0.000	0.000	0.000	0.000	0.000
265	A	286	VAL	0	-0.054	-0.030	25.728	0.007	0.007	0.000	0.000	0.000	0.000
266	A	287	ILE	0	0.005	-0.009	26.756	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	288	GLU	-1	-0.904	-0.961	25.143	0.083	0.083	0.000	0.000	0.000	0.000
268	A	289	CYS	0	-0.092	-0.043	25.079	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	290	TYR	0	-0.010	-0.024	25.794	0.023	0.023	0.000	0.000	0.000	0.000
270	A	291	PRO	0	0.130	0.049	26.255	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	292	VAL	0	0.094	0.011	28.701	0.016	0.016	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.960	-0.950	29.873	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	294	TYR	0	0.022	0.005	30.600	0.018	0.018	0.000	0.000	0.000	0.000
274	A	295	ILE	0	-0.075	0.003	31.477	0.008	0.008	0.000	0.000	0.000	0.000
275	A	296	ASN	0	-0.062	-0.053	33.747	0.005	0.005	0.000	0.000	0.000	0.000
276	A	297	ASN	0	0.082	0.036	35.850	0.005	0.005	0.000	0.000	0.000	0.000
277	A	298	PRO	0	-0.022	-0.026	37.640	0.007	0.007	0.000	0.000	0.000	0.000
278	A	299	ASP	-1	-0.925	-0.950	38.383	0.028	0.028	0.000	0.000	0.000	0.000
279	A	300	VAL	0	-0.037	-0.016	34.001	0.009	0.009	0.000	0.000	0.000	0.000
280	A	301	ILE	0	-0.029	-0.011	37.243	0.005	0.005	0.000	0.000	0.000	0.000
281	A	302	GLY	0	0.025	0.014	39.251	0.003	0.003	0.000	0.000	0.000	0.000
282	A	303	LYS	1	0.874	0.929	36.345	-0.056	-0.056	0.000	0.000	0.000	0.000
283	A	304	ASN	0	-0.012	-0.003	36.677	0.011	0.011	0.000	0.000	0.000	0.000
284	A	305	ASP	-1	-0.862	-0.943	40.382	0.037	0.037	0.000	0.000	0.000	0.000
285	A	306	ARG	1	0.845	0.943	43.620	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	307	MET	0	0.010	0.023	39.494	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	308	VAL	0	-0.004	-0.006	44.144	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	309	SER	0	-0.050	-0.011	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	310	ILE	0	-0.026	-0.033	44.594	0.001	0.001	0.000	0.000	0.000	0.000
290	A	311	ASN	0	0.024	0.008	44.478	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	312	SER	0	-0.040	-0.024	46.785	0.001	0.001	0.000	0.000	0.000	0.000
292	A	313	CYS	0	0.013	0.011	48.387	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	314	LEU	0	0.028	0.007	48.964	0.001	0.001	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.818	-0.940	52.980	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	316	MET	0	-0.010	0.016	55.526	0.001	0.001	0.000	0.000	0.000	0.000
296	A	317	ASP	-1	-0.675	-0.866	57.876	-0.029	-0.029	0.000	0.000	0.000	0.000
297	A	318	LEU	0	-0.070	-0.029	61.124	0.002	0.002	0.000	0.000	0.000	0.000
298	A	319	MET	0	-0.117	-0.046	61.599	0.003	0.003	0.000	0.000	0.000	0.000
299	A	320	GLY	0	-0.050	-0.047	58.611	0.002	0.002	0.000	0.000	0.000	0.000
300	A	321	GLN	0	-0.054	-0.025	56.252	0.002	0.002	0.000	0.000	0.000	0.000
301	A	322	ALA	0	0.111	0.056	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	GLY	0	0.096	0.017	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	338	GLN	0	-0.060	-0.055	40.754	0.011	0.011	0.000	0.000	0.000	0.000
304	A	339	VAL	0	0.047	0.031	44.070	0.005	0.005	0.000	0.000	0.000	0.000
305	A	340	ASP	-1	-0.749	-0.862	39.680	-0.040	-0.040	0.000	0.000	0.000	0.000
306	A	341	PHE	0	0.094	0.003	37.541	0.009	0.009	0.000	0.000	0.000	0.000
307	A	342	LEU	0	0.003	0.024	42.975	0.005	0.005	0.000	0.000	0.000	0.000
308	A	343	ARG	1	0.964	0.981	44.716	0.021	0.021	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.021	0.004	42.614	0.005	0.005	0.000	0.000	0.000	0.000
310	A	345	ALA	0	0.002	-0.004	43.615	0.005	0.005	0.000	0.000	0.000	0.000
311	A	346	LYS	1	0.785	0.914	45.607	0.006	0.006	0.000	0.000	0.000	0.000
312	A	347	ARG	1	0.894	0.951	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	348	SER	0	-0.027	0.029	43.843	0.004	0.004	0.000	0.000	0.000	0.000
314	A	349	LYS	1	0.954	0.952	45.402	-0.048	-0.048	0.000	0.000	0.000	0.000
315	A	350	GLY	0	-0.043	-0.030	47.633	0.002	0.002	0.000	0.000	0.000	0.000
316	A	351	GLY	0	0.032	0.049	47.448	0.000	0.000	0.000	0.000	0.000	0.000
317	A	352	ILE	0	-0.054	-0.031	48.200	0.000	0.000	0.000	0.000	0.000	0.000
318	A	353	SER	0	0.019	0.007	48.178	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	354	ILE	0	0.014	0.000	49.102	0.001	0.001	0.000	0.000	0.000	0.000
320	A	355	MET	0	-0.003	0.005	48.996	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	356	ALA	0	0.035	0.018	50.690	0.002	0.002	0.000	0.000	0.000	0.000
322	A	357	PHE	0	-0.003	-0.009	51.349	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	358	PRO	0	0.029	0.007	53.172	0.003	0.003	0.000	0.000	0.000	0.000
324	A	359	SER	0	-0.011	-0.030	56.372	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	360	THR	0	-0.063	-0.020	59.208	0.000	0.000	0.000	0.000	0.000	0.000
326	A	361	ALA	0	0.025	0.006	57.572	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	362	LYS	1	0.966	0.992	58.362	0.053	0.053	0.000	0.000	0.000	0.000
328	A	363	LYS	1	0.969	0.979	59.835	0.046	0.046	0.000	0.000	0.000	0.000
329	A	364	GLY	0	0.039	0.019	61.635	0.001	0.001	0.000	0.000	0.000	0.000
330	A	365	THR	0	-0.058	-0.031	63.302	0.001	0.001	0.000	0.000	0.000	0.000
331	A	366	GLU	-1	-0.912	-0.965	61.112	-0.046	-0.046	0.000	0.000	0.000	0.000
332	A	367	SER	0	0.024	0.009	61.508	0.000	0.000	0.000	0.000	0.000	0.000
333	A	368	ARG	1	0.832	0.923	54.328	0.050	0.050	0.000	0.000	0.000	0.000
334	A	369	ILE	0	-0.002	0.009	58.812	0.000	0.000	0.000	0.000	0.000	0.000
335	A	370	VAL	0	0.060	0.024	61.147	0.001	0.001	0.000	0.000	0.000	0.000
336	A	371	PRO	0	0.014	0.015	63.418	0.001	0.001	0.000	0.000	0.000	0.000
337	A	372	ILE	0	-0.075	-0.024	63.435	0.001	0.001	0.000	0.000	0.000	0.000
338	A	373	LEU	0	0.011	0.018	57.124	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	374	LYS	1	0.903	0.956	57.106	0.052	0.052	0.000	0.000	0.000	0.000
340	A	375	GLU	-1	-0.919	-0.967	53.358	-0.059	-0.059	0.000	0.000	0.000	0.000
341	A	376	GLY	0	0.011	0.006	52.313	0.003	0.003	0.000	0.000	0.000	0.000
342	A	377	ALA	0	-0.016	-0.009	52.405	0.000	0.000	0.000	0.000	0.000	0.000
343	A	378	CYS	0	-0.012	-0.007	50.237	0.001	0.001	0.000	0.000	0.000	0.000
344	A	379	VAL	0	0.008	-0.009	47.258	0.002	0.002	0.000	0.000	0.000	0.000
345	A	380	THR	0	-0.020	0.004	50.709	0.004	0.004	0.000	0.000	0.000	0.000
346	A	381	THR	0	-0.007	-0.035	51.386	0.004	0.004	0.000	0.000	0.000	0.000
347	A	382	GLY	0	-0.005	0.038	53.118	0.000	0.000	0.000	0.000	0.000	0.000
348	A	383	ARG	1	0.883	0.950	55.074	0.020	0.020	0.000	0.000	0.000	0.000
349	A	384	ASN	0	-0.144	-0.058	54.795	0.002	0.002	0.000	0.000	0.000	0.000
350	A	385	GLU	-1	-0.846	-0.926	50.830	-0.019	-0.019	0.000	0.000	0.000	0.000
351	A	386	VAL	0	-0.015	-0.005	51.854	0.002	0.002	0.000	0.000	0.000	0.000
352	A	387	ASP	-1	-0.873	-0.944	52.172	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	388	TYR	0	-0.001	-0.020	53.475	0.002	0.002	0.000	0.000	0.000	0.000
354	A	389	VAL	0	0.036	0.025	54.216	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	390	VAL	0	-0.016	-0.007	54.160	0.002	0.002	0.000	0.000	0.000	0.000
356	A	391	THR	0	0.026	0.023	55.638	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	392	GLU	-1	-0.783	-0.876	57.801	-0.032	-0.032	0.000	0.000	0.000	0.000
358	A	393	TYR	0	-0.113	-0.058	58.986	0.002	0.002	0.000	0.000	0.000	0.000
359	A	394	GLY	0	-0.013	-0.001	60.051	0.002	0.002	0.000	0.000	0.000	0.000
360	A	395	VAL	0	-0.033	-0.023	57.600	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	396	ALA	0	0.053	0.037	58.888	0.001	0.001	0.000	0.000	0.000	0.000
362	A	397	ARG	1	0.921	0.966	58.778	0.002	0.002	0.000	0.000	0.000	0.000
363	A	398	LEU	0	0.037	0.015	57.397	0.000	0.000	0.000	0.000	0.000	0.000
364	A	399	ARG	1	0.950	0.960	56.147	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	400	GLY	0	-0.078	-0.037	58.220	0.001	0.001	0.000	0.000	0.000	0.000
366	A	401	ALA	0	0.040	0.046	61.639	0.001	0.001	0.000	0.000	0.000	0.000
367	A	402	THR	0	-0.057	-0.054	63.835	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	403	LEU	0	0.024	0.008	64.493	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	404	ARG	1	0.976	0.977	66.634	0.006	0.006	0.000	0.000	0.000	0.000
370	A	405	GLN	0	0.050	0.042	66.098	0.000	0.000	0.000	0.000	0.000	0.000
371	A	406	ARG	1	0.887	0.960	58.282	0.012	0.012	0.000	0.000	0.000	0.000
372	A	407	ALA	0	0.054	0.034	64.069	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	408	GLU	-1	-0.845	-0.948	66.240	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	409	ALA	0	-0.034	-0.009	64.109	0.000	0.000	0.000	0.000	0.000	0.000
375	A	410	LEU	0	-0.014	-0.020	59.756	0.000	0.000	0.000	0.000	0.000	0.000
376	A	411	THR	0	-0.002	0.009	63.396	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	412	ALA	0	-0.038	-0.009	66.163	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	413	ILE	0	-0.026	-0.019	59.546	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	ALA	0	0.036	0.017	62.252	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	415	HIS	0	0.002	0.015	63.752	0.002	0.002	0.000	0.000	0.000	0.000
381	A	416	PRO	0	-0.010	-0.031	65.143	0.001	0.001	0.000	0.000	0.000	0.000
382	A	417	ASP	-1	-0.890	-0.953	68.431	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	418	PHE	0	0.013	-0.012	64.694	0.001	0.001	0.000	0.000	0.000	0.000
384	A	419	ARG	1	0.865	0.964	66.135	0.022	0.022	0.000	0.000	0.000	0.000
385	A	420	PRO	0	0.051	0.036	69.898	0.001	0.001	0.000	0.000	0.000	0.000
386	A	421	ALA	0	0.001	0.011	70.546	0.000	0.000	0.000	0.000	0.000	0.000
387	A	422	LEU	0	-0.021	-0.041	65.685	0.001	0.001	0.000	0.000	0.000	0.000
388	A	423	GLU	-1	-0.923	-0.968	69.957	-0.017	-0.017	0.000	0.000	0.000	0.000
389	A	424	GLU	-1	-0.978	-0.982	72.540	-0.019	-0.019	0.000	0.000	0.000	0.000
390	A	425	GLU	-1	-0.919	-0.975	69.730	-0.026	-0.026	0.000	0.000	0.000	0.000
391	A	426	ILE	0	-0.016	-0.007	69.074	0.001	0.001	0.000	0.000	0.000	0.000
392	A	427	ARG	1	1.007	0.999	72.302	0.015	0.015	0.000	0.000	0.000	0.000
393	A	428	ARG	1	0.932	0.989	73.498	0.023	0.023	0.000	0.000	0.000	0.000
394	A	429	ARG	1	0.851	0.911	68.810	0.021	0.021	0.000	0.000	0.000	0.000
395	A	430	PHE	0	-0.061	-0.009	71.171	0.002	0.002	0.000	0.000	0.000	0.000

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