FMO DATABASE

FMODB ID: MN5NZ

Calculation Name: 2B8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B8N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1S1

Base Structure: X-ray

Registration Date: 2023-09-24

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	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6682160.295162
FMO2-HF: Nuclear repulsion	6528722.196465
FMO2-HF: Total energy	-153438.098696
FMO2-MP2: Total energy	-153893.401052

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-6.535	-1.489	0.423	-2.001	-3.469	0.005

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.011

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	6	SER	0	-0.016	-0.006	2.550	-0.693	2.535	0.346	-1.413	-2.162	0.002
4	A	7	LEU	0	0.041	0.023	3.208	-3.676	-2.351	0.079	-0.434	-0.970	0.003
5	A	8	LYS	1	0.936	0.950	4.184	-0.907	-0.521	-0.001	-0.145	-0.240	0.000
6	A	9	LYS	1	0.865	0.921	6.111	-0.554	-0.554	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.011	0.015	7.936	-0.160	-0.160	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.037	0.016	8.657	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.011	-0.006	10.511	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.898	-0.948	12.349	0.390	0.390	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.073	0.040	12.417	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.006	0.015	14.394	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.864	0.924	16.119	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.843	0.901	18.096	-0.265	-0.265	0.000	0.000	0.000	0.000
15	A	18	SER	0	-0.002	-0.024	18.469	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.023	-0.012	20.500	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.795	-0.877	21.461	0.189	0.189	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.003	0.005	24.479	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.038	-0.015	26.091	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.044	0.036	24.343	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.031	0.007	29.157	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.837	-0.896	32.455	0.076	0.076	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.803	0.884	25.141	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.018	0.011	31.540	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.017	0.007	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.812	0.888	34.890	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.817	-0.882	30.078	0.110	0.110	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.046	-0.023	34.877	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.036	0.011	37.917	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.006	0.001	39.274	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.872	0.935	35.603	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.019	-0.001	42.062	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	36	ASN	0	-0.078	-0.034	44.781	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.020	0.028	45.875	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.784	-0.906	48.762	0.038	0.038	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.730	0.868	52.012	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.010	0.023	48.027	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.016	0.019	51.480	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.051	-0.016	44.170	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.034	0.009	47.020	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.026	-0.003	42.105	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.017	0.003	42.413	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.049	0.023	39.236	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.797	0.879	31.539	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.057	0.032	34.215	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.021	0.005	35.961	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	TRP	0	0.045	0.007	37.708	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.812	0.852	33.073	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.034	-0.004	36.717	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.048	0.015	38.300	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.820	0.894	36.385	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.037	-0.014	36.783	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.029	0.004	38.800	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.032	-0.046	41.813	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.849	-0.903	38.441	0.065	0.065	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.043	-0.013	39.969	0.002	0.002	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.021	-0.008	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.032	0.019	46.246	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.799	0.872	48.220	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.823	0.908	49.223	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.078	-0.025	46.100	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.885	0.936	50.753	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.860	0.921	52.627	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.025	0.025	48.655	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.033	-0.005	48.465	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	VAL	0	-0.005	-0.007	42.787	0.002	0.002	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.017	0.015	44.540	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.016	-0.025	39.277	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.869	0.930	37.037	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	73	TYR	0	-0.027	-0.048	40.983	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.026	-0.008	40.107	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.078	-0.048	35.929	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.070	-0.046	38.184	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.769	-0.852	35.658	0.058	0.058	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.011	0.012	39.886	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.012	-0.001	43.432	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.009	0.005	42.104	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.794	-0.855	45.520	0.036	0.036	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.851	-0.925	48.639	0.031	0.031	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.039	-0.014	45.144	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.758	-0.827	49.564	0.025	0.025	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.036	-0.016	44.587	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	TYR	0	-0.029	-0.043	46.704	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.770	-0.864	42.311	0.032	0.032	0.000	0.000	0.000	0.000
85	A	88	ALA	0	-0.024	-0.010	44.702	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	GLY	0	0.029	0.034	44.370	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	HIS	0	0.072	0.051	37.462	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	-0.065	-0.035	39.654	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.009	-0.006	41.590	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.011	0.022	45.444	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.732	-0.864	47.947	0.017	0.017	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.816	-0.936	50.628	0.016	0.016	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.022	-0.006	49.682	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.021	0.025	47.524	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.007	0.025	49.920	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.827	0.913	53.430	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.002	-0.015	49.013	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.001	-0.012	50.744	0.001	0.001	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.957	0.976	52.150	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.785	0.853	53.643	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	104	VAL	0	-0.016	-0.024	49.630	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.007	-0.003	52.959	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.870	-0.917	55.934	0.020	0.020	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.089	-0.035	52.897	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.041	-0.036	52.941	0.001	0.001	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.774	-0.865	56.306	0.020	0.020	0.000	0.000	0.000	0.000
107	A	110	GLN	0	-0.089	-0.054	59.722	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.017	0.020	55.533	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.014	0.003	59.756	0.000	0.000	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.866	-0.952	58.935	0.023	0.023	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.089	-0.042	58.172	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.752	-0.862	55.890	0.028	0.028	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.017	-0.013	49.692	0.000	0.000	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.026	0.020	49.229	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.015	-0.002	43.400	0.001	0.001	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.003	-0.013	45.443	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.006	-0.006	40.722	0.002	0.002	0.000	0.000	0.000	0.000
118	A	121	LEU	0	0.023	0.019	40.654	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.017	0.001	35.913	0.004	0.004	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.078	0.036	35.757	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.020	-0.023	36.755	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.084	0.023	39.389	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	SER	0	-0.005	-0.009	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	SER	0	-0.069	-0.043	43.158	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.025	0.000	40.544	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.023	0.022	44.873	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.782	-0.867	47.597	0.019	0.019	0.000	0.000	0.000	0.000
128	A	131	LEU	0	0.024	0.011	50.549	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.010	0.015	54.388	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.013	0.020	56.655	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.929	-0.971	59.566	0.013	0.013	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.004	0.004	62.865	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.058	-0.019	57.900	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.024	-0.034	58.943	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.037	0.008	51.637	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.854	-0.938	53.822	0.012	0.012	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.807	-0.852	55.128	0.009	0.009	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.038	0.029	51.348	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.049	-0.015	49.992	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.937	0.962	50.606	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.043	0.021	52.468	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	THR	0	0.011	0.002	46.797	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.025	-0.011	47.893	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.002	-0.003	48.885	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	LEU	0	0.040	0.027	49.276	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.013	-0.007	43.167	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.843	0.920	46.091	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	151	SER	0	-0.025	-0.015	48.078	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.025	-0.002	45.871	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.051	-0.009	46.631	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	SER	0	0.011	-0.020	44.315	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ILE	0	0.030	0.003	40.787	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.775	-0.885	43.030	0.019	0.019	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.736	-0.797	46.275	0.009	0.009	0.000	0.000	0.000	0.000
155	A	158	ILE	0	0.016	0.000	45.005	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	ASN	0	-0.003	0.003	45.793	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.028	-0.025	47.840	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.016	0.015	51.207	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.830	0.892	47.516	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	163	LYS	1	0.835	0.925	48.599	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	164	HIS	1	0.760	0.888	52.244	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.015	0.002	53.765	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.025	-0.037	52.092	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.000	-0.017	54.804	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.010	-0.005	50.581	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.779	0.889	46.779	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.029	0.002	49.368	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	GLY	0	-0.002	0.003	50.147	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.831	0.910	51.734	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	173	PHE	0	0.005	0.008	48.742	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.012	-0.001	51.097	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.889	-0.957	52.928	0.019	0.019	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.780	0.873	55.659	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.002	0.006	52.380	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	PHE	0	-0.045	0.014	55.801	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.021	-0.016	58.118	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.006	0.010	55.664	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.858	0.916	48.871	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.012	0.002	47.732	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	VAL	0	-0.015	-0.021	44.762	0.000	0.000	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.002	0.003	43.434	0.001	0.001	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.049	-0.020	39.139	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.006	-0.009	37.264	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.051	-0.027	31.292	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.036	-0.056	33.423	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.839	-0.927	31.942	0.044	0.044	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.013	0.003	33.015	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.024	0.017	29.690	0.003	0.003	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.004	-0.006	32.530	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.830	-0.882	33.438	0.055	0.055	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.795	0.843	36.048	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.046	0.026	39.467	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.813	-0.863	41.804	0.025	0.025	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.027	-0.014	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.025	0.016	37.186	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.048	-0.028	40.662	0.000	0.000	0.000	0.000	0.000	0.000
197	A	200	SER	0	-0.018	-0.044	43.022	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.050	0.042	44.543	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	PRO	0	-0.011	-0.006	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.021	-0.014	46.890	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	TRP	0	0.032	0.004	44.861	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.020	0.022	48.237	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.724	-0.819	50.058	0.018	0.018	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.005	-0.009	50.923	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.054	-0.038	51.880	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.008	-0.049	53.837	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.030	-0.060	57.088	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.920	-0.955	59.623	0.009	0.009	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.811	-0.881	54.719	0.012	0.012	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.028	-0.013	55.253	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	LEU	0	-0.006	-0.013	56.272	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.847	0.910	58.190	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.028	-0.007	52.072	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.041	-0.020	54.971	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.869	-0.918	56.999	0.006	0.006	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.829	0.913	50.874	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	220	TYR	0	-0.072	-0.065	49.507	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.003	0.014	55.248	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.068	-0.033	53.071	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.798	-0.889	57.691	0.006	0.006	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.053	-0.037	58.758	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	SER	0	-0.019	-0.029	61.393	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.798	-0.894	63.895	0.009	0.009	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.039	-0.019	63.619	0.000	0.000	0.000	0.000	0.000	0.000
225	A	228	VAL	0	0.005	0.001	58.861	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.841	0.908	61.292	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.885	0.917	63.355	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.006	0.010	60.686	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.009	0.011	57.865	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LEU	0	-0.024	0.003	60.290	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	GLN	0	-0.015	0.004	61.026	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	GLU	-1	-0.741	-0.838	58.271	0.015	0.015	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.047	-0.045	54.610	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.019	0.020	54.385	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.784	0.889	54.616	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	239	HIS	0	-0.060	-0.029	54.323	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.029	0.011	50.884	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	SER	0	-0.017	-0.008	53.862	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.027	-0.005	54.180	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.007	0.003	47.919	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.797	-0.867	45.567	0.040	0.040	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.032	-0.020	41.362	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	HIS	0	-0.017	-0.014	39.452	0.003	0.003	0.000	0.000	0.000	0.000
244	A	247	LEU	0	0.007	0.001	35.209	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.022	0.001	34.617	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.010	-0.022	31.135	0.008	0.008	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.019	-0.011	30.006	0.000	0.000	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.081	0.041	25.765	0.008	0.008	0.000	0.000	0.000	0.000
249	A	252	GLN	0	-0.035	-0.014	26.015	0.009	0.009	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.859	0.928	26.558	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	254	VAL	0	0.006	0.011	22.279	0.012	0.012	0.000	0.000	0.000	0.000
252	A	255	CYS	0	-0.050	-0.018	22.050	0.015	0.015	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.810	-0.929	22.082	0.124	0.124	0.000	0.000	0.000	0.000
254	A	257	GLU	-1	-0.811	-0.876	22.031	0.177	0.177	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.011	-0.001	18.162	0.025	0.025	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.769	0.882	18.003	-0.082	-0.082	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.033	-0.022	20.067	0.020	0.020	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.039	0.020	17.403	0.023	0.023	0.000	0.000	0.000	0.000
259	A	262	ALA	0	-0.022	-0.014	15.330	0.054	0.054	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.845	0.925	16.089	-0.128	-0.128	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.904	-0.936	18.533	0.323	0.323	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.772	0.880	13.433	-0.420	-0.420	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.008	0.008	13.471	0.093	0.093	0.000	0.000	0.000	0.000
264	A	267	PHE	0	-0.057	-0.029	9.347	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	ASN	0	-0.042	-0.029	14.797	-0.073	-0.073	0.000	0.000	0.000	0.000
266	A	269	ALA	0	0.031	0.009	16.626	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.815	-0.918	18.102	0.107	0.107	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.001	0.007	20.050	0.004	0.004	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.051	-0.021	20.379	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	273	THR	0	-0.008	-0.016	23.189	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.043	0.010	24.220	0.008	0.008	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.018	-0.012	26.676	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.031	-0.009	22.707	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.840	-0.929	26.863	0.021	0.021	0.000	0.000	0.000	0.000
275	A	278	CYS	0	-0.017	-0.001	26.599	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.773	-0.887	27.438	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.038	0.014	23.564	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.826	0.886	22.280	0.029	0.029	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.867	-0.941	22.244	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.031	0.017	22.742	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	GLY	0	0.025	0.022	18.849	0.004	0.004	0.000	0.000	0.000	0.000
282	A	285	ARG	1	0.908	0.956	18.366	0.062	0.062	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.002	0.018	20.212	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.031	0.010	16.095	0.000	0.000	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.027	0.006	15.429	0.003	0.003	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.071	-0.046	16.350	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	290	ILE	0	0.004	0.006	18.456	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	MET	0	-0.030	0.001	10.660	0.003	0.003	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.886	0.948	14.321	0.096	0.096	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.771	-0.862	16.112	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.003	0.004	14.063	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.777	0.862	8.977	0.345	0.345	0.000	0.000	0.000	0.000
293	A	296	PHE	0	-0.031	-0.032	13.995	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	297	LYS	1	0.833	0.913	17.343	0.058	0.058	0.000	0.000	0.000	0.000
295	A	298	ASP	-1	-0.844	-0.879	16.849	0.055	0.055	0.000	0.000	0.000	0.000
296	A	299	ARG	1	0.852	0.918	18.653	0.021	0.021	0.000	0.000	0.000	0.000
297	A	300	PRO	0	0.015	-0.005	19.542	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	301	LEU	0	-0.029	-0.010	17.513	0.007	0.007	0.000	0.000	0.000	0.000
299	A	302	LYS	1	0.936	0.972	17.612	-0.118	-0.118	0.000	0.000	0.000	0.000
300	A	303	LYS	1	0.814	0.902	12.371	0.036	0.036	0.000	0.000	0.000	0.000
301	A	304	PRO	0	-0.028	-0.001	10.548	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.020	0.004	11.978	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	306	ALA	0	0.004	-0.013	12.032	0.059	0.059	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.002	0.006	14.243	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	308	ILE	0	0.012	0.011	16.169	0.008	0.008	0.000	0.000	0.000	0.000
306	A	309	PHE	0	-0.010	-0.020	16.980	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.078	0.026	20.791	0.011	0.011	0.000	0.000	0.000	0.000
308	A	311	GLY	0	-0.035	-0.013	23.469	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.862	-0.923	26.668	0.037	0.037	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.031	-0.006	24.038	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	314	VAL	0	0.022	0.007	27.234	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	VAL	0	-0.015	-0.018	26.424	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	316	HIS	0	0.016	0.013	29.389	0.000	0.000	0.000	0.000	0.000	0.000
314	A	317	VAL	0	-0.011	-0.002	31.298	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	318	LYS	1	0.733	0.842	30.627	0.019	0.019	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.021	0.023	31.666	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	320	ASN	0	-0.063	-0.033	32.073	0.001	0.001	0.000	0.000	0.000	0.000
318	A	321	GLY	0	0.012	0.016	28.406	0.000	0.000	0.000	0.000	0.000	0.000
319	A	322	ILE	0	-0.018	-0.010	25.866	0.004	0.004	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.032	0.001	24.166	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	324	GLY	0	0.037	0.021	23.924	0.005	0.005	0.000	0.000	0.000	0.000
322	A	325	ARG	1	0.778	0.875	23.703	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	326	ASN	0	-0.024	-0.037	19.910	0.001	0.001	0.000	0.000	0.000	0.000
324	A	327	GLN	0	-0.020	-0.021	19.006	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	328	GLU	-1	-0.775	-0.877	19.362	-0.037	-0.037	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.025	0.013	17.678	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.018	0.007	15.151	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	331	LEU	0	0.004	0.004	15.599	-0.024	-0.024	0.000	0.000	0.000	0.000
329	A	332	SER	0	-0.038	-0.039	17.556	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	333	ALA	0	0.014	0.009	14.944	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.006	-0.005	13.170	-0.018	-0.018	0.000	0.000	0.000	0.000
332	A	335	ILE	0	-0.053	-0.026	14.168	-0.024	-0.024	0.000	0.000	0.000	0.000
333	A	336	ALA	0	-0.058	-0.012	17.166	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	337	LEU	0	0.001	-0.010	11.315	0.005	0.005	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.799	-0.852	12.307	-0.250	-0.250	0.000	0.000	0.000	0.000
336	A	339	GLY	0	-0.063	-0.045	11.529	0.022	0.022	0.000	0.000	0.000	0.000
337	A	340	ILE	0	-0.051	-0.013	10.175	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	341	GLU	-1	-0.814	-0.896	6.245	-0.728	-0.728	0.000	0.000	0.000	0.000
339	A	342	GLY	0	0.016	0.005	5.106	0.138	0.138	0.000	0.000	0.000	0.000
340	A	343	VAL	0	-0.028	-0.013	6.075	0.254	0.254	0.000	0.000	0.000	0.000
341	A	344	ILE	0	-0.008	-0.006	4.537	-0.267	-0.160	-0.001	-0.009	-0.097	0.000
342	A	345	LEU	0	-0.013	0.001	7.481	0.084	0.084	0.000	0.000	0.000	0.000
343	A	346	CYS	0	-0.021	0.000	11.123	-0.031	-0.031	0.000	0.000	0.000	0.000
344	A	347	SER	0	-0.026	-0.024	13.056	0.012	0.012	0.000	0.000	0.000	0.000
345	A	348	ALA	0	0.019	-0.006	16.879	0.000	0.000	0.000	0.000	0.000	0.000
346	A	349	GLY	0	0.079	0.048	19.600	0.002	0.002	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.033	-0.044	22.794	0.002	0.002	0.000	0.000	0.000	0.000
348	A	351	ASP	-1	-0.746	-0.852	24.365	0.052	0.052	0.000	0.000	0.000	0.000
349	A	352	GLY	0	-0.039	-0.006	23.263	0.002	0.002	0.000	0.000	0.000	0.000
350	A	353	THR	0	-0.074	-0.045	24.332	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	354	ASP	-1	-0.746	-0.840	22.631	0.017	0.017	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.014	0.006	24.919	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	356	PRO	0	-0.045	-0.014	27.777	0.004	0.004	0.000	0.000	0.000	0.000
354	A	357	THR	0	-0.059	-0.039	24.404	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	358	ASP	-1	-0.802	-0.881	23.240	0.016	0.016	0.000	0.000	0.000	0.000
356	A	359	ALA	0	-0.031	-0.012	19.963	0.008	0.008	0.000	0.000	0.000	0.000
357	A	360	ALA	0	0.040	0.027	19.852	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.016	-0.007	18.651	0.003	0.003	0.000	0.000	0.000	0.000
359	A	362	GLY	0	-0.014	-0.005	15.595	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	363	ILE	0	-0.065	-0.034	8.610	0.037	0.037	0.000	0.000	0.000	0.000
361	A	364	VAL	0	-0.022	-0.001	10.245	-0.055	-0.055	0.000	0.000	0.000	0.000
362	A	365	ASP	-1	-0.760	-0.834	6.229	-0.578	-0.578	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.042	0.040	8.009	0.056	0.056	0.000	0.000	0.000	0.000
364	A	367	SER	0	-0.080	-0.077	6.752	0.050	0.050	0.000	0.000	0.000	0.000
365	A	368	THR	0	0.032	-0.020	9.159	0.078	0.078	0.000	0.000	0.000	0.000
366	A	369	ALA	0	0.001	0.000	10.945	0.031	0.031	0.000	0.000	0.000	0.000
367	A	370	LYS	1	0.841	0.902	11.253	0.310	0.310	0.000	0.000	0.000	0.000
368	A	371	THR	0	0.019	0.007	10.137	0.002	0.002	0.000	0.000	0.000	0.000
369	A	372	LEU	0	0.014	0.008	13.031	0.021	0.021	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.874	0.916	16.442	0.177	0.177	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.041	-0.010	15.253	0.012	0.012	0.000	0.000	0.000	0.000
372	A	375	MET	0	-0.056	-0.017	16.627	0.004	0.004	0.000	0.000	0.000	0.000
373	A	376	GLY	0	-0.005	0.008	19.095	0.014	0.014	0.000	0.000	0.000	0.000
374	A	377	GLU	-1	-0.791	-0.840	19.288	-0.077	-0.077	0.000	0.000	0.000	0.000
375	A	378	ASP	-1	-0.776	-0.903	20.134	-0.102	-0.102	0.000	0.000	0.000	0.000
376	A	379	PRO	0	-0.030	-0.019	17.635	0.010	0.010	0.000	0.000	0.000	0.000
377	A	380	TYR	0	0.012	-0.004	20.267	0.012	0.012	0.000	0.000	0.000	0.000
378	A	381	GLN	0	-0.002	-0.008	23.514	0.016	0.016	0.000	0.000	0.000	0.000
379	A	382	TYR	0	-0.044	-0.033	21.742	0.009	0.009	0.000	0.000	0.000	0.000
380	A	383	LEU	0	0.004	0.005	21.813	0.007	0.007	0.000	0.000	0.000	0.000
381	A	384	LYS	1	0.846	0.914	24.360	0.057	0.057	0.000	0.000	0.000	0.000
382	A	385	ASN	0	0.009	0.004	27.486	0.007	0.007	0.000	0.000	0.000	0.000
383	A	386	ASN	0	0.036	0.014	26.789	0.003	0.003	0.000	0.000	0.000	0.000
384	A	387	ASP	-1	-0.803	-0.874	25.354	-0.037	-0.037	0.000	0.000	0.000	0.000
385	A	388	SER	0	-0.020	-0.026	21.075	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	389	TYR	0	0.032	-0.016	20.232	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	390	ASN	0	-0.031	-0.035	20.375	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	391	ALA	0	0.019	0.017	18.755	-0.008	-0.008	0.000	0.000	0.000	0.000
389	A	392	LEU	0	0.017	0.013	15.094	-0.019	-0.019	0.000	0.000	0.000	0.000
390	A	393	LYS	1	0.847	0.943	15.458	0.023	0.023	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.757	0.854	16.746	0.071	0.071	0.000	0.000	0.000	0.000
392	A	395	SER	0	-0.021	-0.025	12.640	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	396	GLY	0	-0.034	-0.002	11.617	-0.040	-0.040	0.000	0.000	0.000	0.000
394	A	397	ALA	0	-0.008	-0.002	11.547	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	398	LEU	0	0.014	0.011	12.827	0.021	0.021	0.000	0.000	0.000	0.000
396	A	399	LEU	0	-0.041	-0.018	14.213	0.014	0.014	0.000	0.000	0.000	0.000
397	A	400	ILE	0	0.033	0.016	16.242	0.002	0.002	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.061	-0.057	18.219	0.027	0.027	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.055	0.050	20.872	0.004	0.004	0.000	0.000	0.000	0.000
400	A	403	PRO	0	0.027	0.023	24.429	0.006	0.006	0.000	0.000	0.000	0.000
401	A	404	THR	0	-0.008	-0.036	24.244	0.002	0.002	0.000	0.000	0.000	0.000
402	A	405	GLY	0	-0.010	0.005	27.020	0.003	0.003	0.000	0.000	0.000	0.000
403	A	406	THR	0	-0.066	-0.057	27.698	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	407	ASN	0	-0.005	-0.011	28.383	0.002	0.002	0.000	0.000	0.000	0.000
405	A	408	VAL	0	-0.023	0.002	26.450	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	409	ASN	0	-0.006	0.013	27.199	0.000	0.000	0.000	0.000	0.000	0.000
407	A	410	ASP	-1	-0.742	-0.826	22.780	0.046	0.046	0.000	0.000	0.000	0.000
408	A	411	LEU	0	0.011	0.010	18.502	0.003	0.003	0.000	0.000	0.000	0.000
409	A	412	ILE	0	-0.058	-0.046	16.206	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	413	ILE	0	0.023	0.018	13.148	0.010	0.010	0.000	0.000	0.000	0.000
411	A	414	GLY	0	0.017	0.002	12.084	-0.015	-0.015	0.000	0.000	0.000	0.000
412	A	415	LEU	0	-0.024	-0.002	8.280	0.019	0.019	0.000	0.000	0.000	0.000
413	A	416	ILE	0	-0.025	-0.013	9.059	-0.085	-0.085	0.000	0.000	0.000	0.000
414	A	417	VAL	0	0.032	0.017	5.549	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)