FMO DATABASE

FMODB ID: ZNYLN

Calculation Name: 3CB6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CB6

Chain ID: A

ChEMBL ID:

UniProt ID: O94267

Base Structure: X-ray

Registration Date: 2023-09-26

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	441
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8031000.043212
FMO2-HF: Nuclear repulsion	7858032.43729
FMO2-HF: Total energy	-172967.605922
FMO2-MP2: Total energy	-173476.647099

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

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.
2.327	3.017	-0.007	-0.392	-0.291	0.001

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.025

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	1	MET	0	-0.037	-0.017	3.802	0.220	0.910	-0.007	-0.392	-0.291	0.001
4	A	2	ALA	0	0.018	0.017	6.676	0.357	0.357	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.891	-0.945	8.527	-0.436	-0.436	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.089	-0.046	8.096	0.049	0.049	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.907	-0.958	13.713	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.034	-0.012	15.442	0.031	0.031	0.000	0.000	0.000	0.000
9	A	7	ASP	-1	-0.815	-0.910	19.108	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	8	GLU	-1	-0.836	-0.932	22.816	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	9	ILE	0	-0.002	0.002	25.088	0.008	0.008	0.000	0.000	0.000	0.000
12	A	10	THR	0	-0.046	-0.029	24.880	0.009	0.009	0.000	0.000	0.000	0.000
13	A	11	PHE	0	0.018	0.014	23.183	0.008	0.008	0.000	0.000	0.000	0.000
14	A	12	HIS	0	0.027	0.001	25.637	0.015	0.015	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.897	0.961	29.116	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	14	ARG	1	0.834	0.903	24.467	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.043	0.028	27.804	0.005	0.005	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.034	0.005	29.761	0.001	0.001	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.052	-0.013	32.073	0.001	0.001	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.031	0.006	29.322	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.002	-0.011	32.165	0.001	0.001	0.000	0.000	0.000	0.000
22	A	20	THR	0	-0.061	-0.026	35.031	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.055	-0.042	36.255	0.001	0.001	0.000	0.000	0.000	0.000
24	A	22	TRP	0	-0.045	-0.024	33.244	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.833	0.897	37.583	0.001	0.001	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.013	0.019	40.698	0.000	0.000	0.000	0.000	0.000	0.000
27	A	25	GLU	-1	-0.907	-0.951	42.879	0.014	0.014	0.000	0.000	0.000	0.000
28	A	26	GLU	-1	-0.867	-0.940	45.127	0.023	0.023	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.776	-0.863	39.781	0.031	0.031	0.000	0.000	0.000	0.000
30	A	28	GLY	0	0.021	0.007	40.084	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.941	0.988	41.092	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.083	-0.044	42.842	0.003	0.003	0.000	0.000	0.000	0.000
33	A	31	LEU	0	-0.092	-0.046	37.710	0.004	0.004	0.000	0.000	0.000	0.000
34	A	32	PHE	0	-0.008	-0.015	33.529	0.004	0.004	0.000	0.000	0.000	0.000
35	A	33	GLN	0	-0.033	-0.006	37.857	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.923	-0.969	40.622	0.019	0.019	0.000	0.000	0.000	0.000
37	A	35	CYS	0	-0.141	-0.053	36.122	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.778	-0.904	37.998	0.006	0.006	0.000	0.000	0.000	0.000
39	A	37	SER	0	-0.072	-0.045	32.924	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.003	-0.005	29.332	0.005	0.005	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.000	0.018	27.027	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.016	-0.007	23.194	0.009	0.009	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.006	-0.008	22.274	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	42	VAL	0	0.041	0.033	16.745	0.014	0.014	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.005	0.005	17.972	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.055	-0.039	14.161	0.009	0.009	0.000	0.000	0.000	0.000
47	A	45	HIS	1	0.845	0.886	11.048	-0.746	-0.746	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.839	-0.914	13.554	0.435	0.435	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.817	-0.889	12.020	0.972	0.972	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.113	-0.058	14.887	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.083	-0.049	18.063	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.055	0.031	17.889	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.076	-0.064	19.257	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.026	0.035	21.821	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.892	0.916	23.359	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	54	SER	0	-0.021	-0.025	22.419	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	55	THR	0	0.008	-0.005	18.164	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.003	-0.004	20.275	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.006	0.004	22.773	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	58	HIS	0	0.014	0.015	18.172	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.004	0.004	18.936	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	60	TRP	0	-0.020	-0.004	19.984	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.052	-0.024	22.904	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.016	-0.024	18.311	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	63	GLY	0	0.034	0.030	18.524	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	64	TYR	0	0.046	0.022	13.679	0.013	0.013	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.813	-0.886	14.361	0.340	0.340	0.000	0.000	0.000	0.000
68	A	66	PHE	0	-0.006	-0.005	13.473	0.011	0.011	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.004	-0.010	11.044	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	68	SER	0	-0.124	-0.072	14.076	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.090	-0.038	15.924	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	70	LEU	0	0.023	0.026	18.404	0.021	0.021	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.002	-0.008	21.271	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.009	-0.004	24.325	0.008	0.008	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.026	-0.011	27.844	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	74	GLU	-1	-0.764	-0.905	30.041	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.973	0.977	33.397	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	76	HIS	0	0.034	0.024	34.716	0.004	0.004	0.000	0.000	0.000	0.000
79	A	77	ARG	1	0.843	0.934	30.427	0.020	0.020	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.025	0.022	25.052	0.007	0.007	0.000	0.000	0.000	0.000
81	A	79	THR	0	0.000	0.018	25.810	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	80	ILE	0	0.007	0.003	20.049	0.011	0.011	0.000	0.000	0.000	0.000
83	A	81	LEU	0	0.021	0.027	20.820	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	82	THR	0	0.042	0.000	16.033	0.008	0.008	0.000	0.000	0.000	0.000
85	A	83	SER	0	-0.050	-0.006	13.741	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.093	0.019	15.802	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	85	ASN	0	-0.037	-0.024	11.184	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.938	0.974	10.734	0.017	0.017	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.034	0.013	13.514	0.021	0.021	0.000	0.000	0.000	0.000
90	A	88	ASN	0	-0.029	-0.010	13.865	0.063	0.063	0.000	0.000	0.000	0.000
91	A	89	MET	0	-0.007	0.010	12.918	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	90	LEU	0	-0.009	-0.010	16.191	0.032	0.032	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.030	-0.019	19.405	0.016	0.016	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.953	0.984	19.831	0.141	0.141	0.000	0.000	0.000	0.000
95	A	93	LEU	0	-0.026	-0.002	21.355	0.012	0.012	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.027	-0.015	24.688	0.012	0.012	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.969	-0.969	26.074	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.010	-0.016	27.220	0.002	0.002	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.938	0.957	29.624	0.055	0.055	0.000	0.000	0.000	0.000
100	A	98	GLY	0	-0.029	-0.011	33.019	0.002	0.002	0.000	0.000	0.000	0.000
101	A	99	ALA	0	0.002	0.012	31.421	0.004	0.004	0.000	0.000	0.000	0.000
102	A	100	ALA	0	-0.024	-0.008	31.258	0.003	0.003	0.000	0.000	0.000	0.000
103	A	101	ALA	0	-0.085	-0.058	31.061	0.005	0.005	0.000	0.000	0.000	0.000
104	A	102	ASP	-1	-0.875	-0.932	31.206	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.005	0.002	24.880	0.006	0.006	0.000	0.000	0.000	0.000
106	A	104	ASN	0	-0.013	-0.008	27.357	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	105	ILE	0	-0.004	-0.007	20.894	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	LEU	0	-0.013	-0.006	23.216	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.962	0.965	19.774	0.167	0.167	0.000	0.000	0.000	0.000
110	A	108	ARG	1	0.849	0.925	17.661	0.059	0.059	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.007	-0.006	18.035	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.933	0.961	16.596	0.301	0.301	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.860	-0.916	19.631	-0.091	-0.091	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.022	-0.001	23.285	0.006	0.006	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.894	-0.946	24.129	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.927	-0.972	25.133	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.005	-0.031	20.163	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.936	0.986	24.041	0.033	0.033	0.000	0.000	0.000	0.000
119	A	117	LYS	1	0.973	0.988	26.977	0.059	0.059	0.000	0.000	0.000	0.000
120	A	118	LEU	0	-0.030	-0.003	22.883	0.005	0.005	0.000	0.000	0.000	0.000
121	A	119	PHE	0	-0.020	-0.020	21.807	0.006	0.006	0.000	0.000	0.000	0.000
122	A	120	GLU	-1	-0.887	-0.960	27.185	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	121	LYS	1	0.936	0.974	29.391	0.044	0.044	0.000	0.000	0.000	0.000
124	A	122	ILE	0	-0.012	0.007	26.549	0.003	0.003	0.000	0.000	0.000	0.000
125	A	123	ILE	0	0.019	0.013	30.118	0.005	0.005	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.955	-0.974	33.074	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	125	TYR	0	-0.027	-0.026	29.461	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	126	ILE	0	0.046	0.034	31.430	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	ARG	1	0.787	0.874	35.360	0.005	0.005	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.049	-0.012	37.895	0.001	0.001	0.000	0.000	0.000	0.000
131	A	129	THR	0	-0.040	-0.027	36.800	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	ASN	0	-0.033	-0.024	39.904	0.001	0.001	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.873	0.943	39.009	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.936	0.987	39.090	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	133	VAL	0	-0.017	-0.008	32.664	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	134	GLY	0	0.043	0.026	33.971	0.004	0.004	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.003	-0.008	30.366	0.000	0.000	0.000	0.000	0.000	0.000
138	A	136	PHE	0	0.028	0.000	26.332	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	PRO	0	-0.008	0.002	28.754	0.007	0.007	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.919	0.950	29.190	-0.103	-0.103	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.824	-0.893	24.442	0.135	0.135	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.924	0.958	23.461	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	141	THR	0	0.058	0.025	20.711	0.026	0.026	0.000	0.000	0.000	0.000
144	A	142	GLN	0	0.041	0.017	18.402	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	143	GLY	0	0.046	0.024	17.702	0.019	0.019	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.968	0.971	16.041	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	145	PHE	0	0.037	0.024	17.370	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	146	ILE	0	0.058	0.014	19.292	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	147	ASN	0	0.027	0.022	21.868	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	148	GLU	-1	-0.845	-0.904	20.655	-0.041	-0.041	0.000	0.000	0.000	0.000
151	A	149	TRP	0	0.012	0.002	23.635	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	150	ASP	-1	-0.858	-0.929	25.422	0.059	0.059	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.081	-0.051	27.306	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.057	-0.021	27.167	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.009	-0.011	29.525	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.831	-0.916	30.484	0.045	0.045	0.000	0.000	0.000	0.000
157	A	155	PRO	0	-0.086	-0.040	32.539	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.007	0.004	34.225	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	157	LYS	1	0.879	0.949	33.458	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	158	SER	0	-0.051	-0.024	36.138	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	GLU	-1	-0.805	-0.861	38.821	0.003	0.003	0.000	0.000	0.000	0.000
162	A	160	PHE	0	-0.063	-0.037	35.012	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	161	ASN	0	-0.031	-0.009	38.947	0.004	0.004	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.006	0.004	33.656	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.006	0.003	36.079	0.002	0.002	0.000	0.000	0.000	0.000
166	A	164	ASP	-1	-0.841	-0.909	34.068	0.068	0.068	0.000	0.000	0.000	0.000
167	A	165	ALA	0	0.083	0.034	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	166	SER	0	-0.055	-0.055	31.591	0.003	0.003	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.045	-0.045	32.651	0.003	0.003	0.000	0.000	0.000	0.000
170	A	168	GLY	0	0.060	0.044	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	169	LEU	0	0.010	0.012	26.916	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.035	-0.026	31.456	0.002	0.002	0.000	0.000	0.000	0.000
173	A	171	LYS	1	0.826	0.898	32.671	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	172	CYS	0	-0.062	-0.015	31.608	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.025	0.016	26.881	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.009	0.008	30.453	0.003	0.003	0.000	0.000	0.000	0.000
177	A	175	ILE	0	-0.096	-0.047	33.433	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.836	0.930	28.934	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	177	ASP	-1	-0.818	-0.911	29.440	0.033	0.033	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.927	-0.983	31.407	0.025	0.025	0.000	0.000	0.000	0.000
181	A	179	GLN	0	-0.005	0.002	25.170	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.782	-0.865	26.442	0.078	0.078	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.031	-0.014	27.923	0.011	0.011	0.000	0.000	0.000	0.000
184	A	182	ALA	0	-0.015	-0.003	27.977	0.006	0.006	0.000	0.000	0.000	0.000
185	A	183	ASN	0	0.009	0.014	23.752	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	ILE	0	0.039	0.018	25.445	0.012	0.012	0.000	0.000	0.000	0.000
187	A	185	LYS	1	0.947	0.989	27.590	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	186	GLY	0	0.007	-0.006	25.817	0.000	0.000	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.039	0.021	24.158	0.005	0.005	0.000	0.000	0.000	0.000
190	A	188	SER	0	-0.030	-0.039	25.204	0.004	0.004	0.000	0.000	0.000	0.000
191	A	189	ARG	1	0.753	0.853	27.799	-0.079	-0.079	0.000	0.000	0.000	0.000
192	A	190	VAL	0	0.040	0.029	22.960	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	191	SER	0	0.007	0.010	26.257	0.008	0.008	0.000	0.000	0.000	0.000
194	A	192	VAL	0	-0.011	-0.004	27.670	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.015	0.000	28.117	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.056	0.031	24.884	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	195	MET	0	-0.010	0.003	28.360	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.058	-0.048	31.396	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	197	LYS	1	0.906	0.938	31.252	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	198	TYR	0	0.019	0.019	27.683	0.004	0.004	0.000	0.000	0.000	0.000
201	A	199	PHE	0	0.046	0.008	30.655	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	200	VAL	0	-0.028	-0.010	31.879	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	201	ASP	-1	-0.871	-0.926	33.890	0.083	0.083	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.915	-0.962	30.689	0.114	0.114	0.000	0.000	0.000	0.000
205	A	203	LEU	0	-0.048	-0.021	34.093	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	204	SER	0	-0.037	-0.034	36.230	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	205	THR	0	0.025	0.023	36.917	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	206	TYR	0	-0.018	-0.016	31.754	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	207	ILE	0	-0.060	-0.018	38.234	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.951	-0.965	41.349	0.060	0.060	0.000	0.000	0.000	0.000
211	A	209	GLN	0	-0.016	-0.020	38.943	0.001	0.001	0.000	0.000	0.000	0.000
212	A	210	GLY	0	-0.033	-0.004	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.909	0.966	33.947	-0.108	-0.108	0.000	0.000	0.000	0.000
214	A	212	LYS	1	0.898	0.947	38.429	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	213	ILE	0	-0.024	-0.015	30.980	0.003	0.003	0.000	0.000	0.000	0.000
216	A	214	THR	0	0.024	0.027	31.779	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	215	HIS	0	0.036	0.038	32.305	0.000	0.000	0.000	0.000	0.000	0.000
218	A	216	SER	0	0.043	0.001	28.418	0.005	0.005	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.947	0.989	26.058	-0.180	-0.180	0.000	0.000	0.000	0.000
220	A	218	PHE	0	-0.011	-0.020	27.817	0.007	0.007	0.000	0.000	0.000	0.000
221	A	219	SER	0	-0.035	-0.042	26.767	0.010	0.010	0.000	0.000	0.000	0.000
222	A	220	ASP	-1	-0.845	-0.923	23.634	0.252	0.252	0.000	0.000	0.000	0.000
223	A	221	GLN	0	-0.089	-0.036	23.093	0.011	0.011	0.000	0.000	0.000	0.000
224	A	222	MET	0	-0.006	0.000	24.129	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.839	-0.913	19.921	0.323	0.323	0.000	0.000	0.000	0.000
226	A	224	SER	0	-0.043	-0.028	19.335	0.020	0.020	0.000	0.000	0.000	0.000
227	A	225	LEU	0	0.005	0.005	19.462	0.009	0.009	0.000	0.000	0.000	0.000
228	A	226	ILE	0	-0.069	-0.032	16.337	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	227	ASP	-1	-0.894	-0.935	14.708	0.510	0.510	0.000	0.000	0.000	0.000
230	A	228	ASN	0	-0.076	-0.036	16.535	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	229	GLU	-1	-0.862	-0.948	17.023	0.116	0.116	0.000	0.000	0.000	0.000
232	A	230	ALA	0	-0.003	-0.007	19.067	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	231	PHE	0	-0.030	-0.008	22.268	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.037	0.008	19.905	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	233	GLN	0	-0.010	0.004	20.032	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	234	THR	0	-0.037	-0.005	24.674	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	235	LYS	1	0.963	0.960	28.039	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	236	SER	0	-0.047	-0.022	30.680	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	237	LEU	0	0.048	0.022	26.751	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	238	LYS	1	0.851	0.933	30.161	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	239	LEU	0	0.031	0.015	25.092	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	240	GLY	0	-0.036	-0.012	24.889	0.005	0.005	0.000	0.000	0.000	0.000
243	A	241	ASP	-1	-0.804	-0.878	24.830	0.064	0.064	0.000	0.000	0.000	0.000
244	A	242	ILE	0	-0.080	-0.034	20.892	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	243	ASP	-1	-0.812	-0.914	16.701	0.095	0.095	0.000	0.000	0.000	0.000
246	A	244	LEU	0	0.013	-0.023	16.818	0.021	0.021	0.000	0.000	0.000	0.000
247	A	245	ASP	-1	-0.849	-0.898	12.848	0.223	0.223	0.000	0.000	0.000	0.000
248	A	246	GLN	0	-0.119	-0.063	13.308	0.087	0.087	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.065	-0.030	15.981	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	248	GLU	-1	-0.863	-0.936	14.846	0.524	0.524	0.000	0.000	0.000	0.000
251	A	249	TRP	0	-0.007	-0.009	17.486	-0.077	-0.077	0.000	0.000	0.000	0.000
252	A	250	CYS	0	-0.121	-0.041	19.690	0.017	0.017	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.074	-0.057	22.440	0.000	0.000	0.000	0.000	0.000	0.000
254	A	252	THR	0	0.056	0.041	22.331	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	PRO	0	-0.034	-0.003	23.878	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	254	ILE	0	0.007	0.021	27.080	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	255	ILE	0	-0.014	-0.012	29.976	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	256	GLN	0	0.007	-0.004	32.905	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	257	SER	0	0.018	-0.024	36.423	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	258	GLY	0	-0.001	0.008	39.695	0.002	0.002	0.000	0.000	0.000	0.000
261	A	259	GLY	0	-0.021	-0.038	42.665	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	260	SER	0	-0.074	-0.018	39.424	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	261	TYR	0	-0.059	-0.043	39.077	0.002	0.002	0.000	0.000	0.000	0.000
264	A	262	ASP	-1	-0.848	-0.926	36.265	0.108	0.108	0.000	0.000	0.000	0.000
265	A	263	LEU	0	0.011	0.005	36.696	0.005	0.005	0.000	0.000	0.000	0.000
266	A	264	LYS	1	0.813	0.904	35.669	-0.105	-0.105	0.000	0.000	0.000	0.000
267	A	265	PRO	0	-0.002	-0.013	31.331	0.003	0.003	0.000	0.000	0.000	0.000
268	A	266	SER	0	-0.017	-0.017	30.489	0.007	0.007	0.000	0.000	0.000	0.000
269	A	267	ALA	0	-0.029	0.010	31.181	0.004	0.004	0.000	0.000	0.000	0.000
270	A	268	ILE	0	0.028	0.012	27.618	0.011	0.011	0.000	0.000	0.000	0.000
271	A	269	THR	0	-0.030	-0.006	29.076	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	270	ASP	-1	-0.801	-0.881	30.588	0.126	0.126	0.000	0.000	0.000	0.000
273	A	271	ASP	-1	-0.825	-0.917	31.242	0.161	0.161	0.000	0.000	0.000	0.000
274	A	272	ARG	1	0.839	0.925	33.723	-0.099	-0.099	0.000	0.000	0.000	0.000
275	A	273	ASN	0	-0.029	-0.027	35.904	0.009	0.009	0.000	0.000	0.000	0.000
276	A	274	LEU	0	0.002	0.009	35.876	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	275	HIS	0	-0.085	-0.048	38.015	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	276	GLY	0	0.044	0.017	41.398	0.002	0.002	0.000	0.000	0.000	0.000
279	A	277	ASP	-1	-0.759	-0.869	43.025	0.075	0.075	0.000	0.000	0.000	0.000
280	A	278	VAL	0	-0.051	-0.033	42.364	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	279	VAL	0	0.040	0.031	36.871	0.003	0.003	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.082	-0.036	37.054	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	281	CYS	0	0.032	0.024	31.749	0.009	0.009	0.000	0.000	0.000	0.000
284	A	282	SER	0	-0.044	-0.017	31.495	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	283	LEU	0	0.029	0.013	26.678	0.011	0.011	0.000	0.000	0.000	0.000
286	A	284	GLY	0	0.034	0.008	25.971	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	285	PHE	0	0.063	0.038	20.757	0.016	0.016	0.000	0.000	0.000	0.000
288	A	286	ARG	1	0.920	0.932	18.136	-0.322	-0.322	0.000	0.000	0.000	0.000
289	A	287	TYR	0	0.013	0.018	19.774	0.013	0.013	0.000	0.000	0.000	0.000
290	A	288	LYS	1	0.958	0.989	18.288	-0.098	-0.098	0.000	0.000	0.000	0.000
291	A	289	SER	0	0.017	0.010	17.666	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	290	TYR	0	-0.139	-0.123	19.790	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	291	CYS	0	-0.055	-0.016	23.401	0.009	0.009	0.000	0.000	0.000	0.000
294	A	292	SER	0	-0.038	-0.025	24.974	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	293	ASN	0	0.034	0.015	27.031	0.024	0.024	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.012	0.010	29.655	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	295	GLY	0	0.040	0.019	31.748	0.009	0.009	0.000	0.000	0.000	0.000
298	A	296	ARG	1	0.776	0.881	34.519	-0.097	-0.097	0.000	0.000	0.000	0.000
299	A	297	THR	0	0.045	0.008	37.319	0.004	0.004	0.000	0.000	0.000	0.000
300	A	298	TYR	0	-0.003	-0.008	35.565	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.040	-0.020	41.148	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	PHE	0	0.026	-0.003	40.270	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.849	-0.927	45.905	0.055	0.055	0.000	0.000	0.000	0.000
304	A	302	PRO	0	-0.050	-0.005	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	303	ASP	-1	-0.814	-0.914	50.099	0.048	0.048	0.000	0.000	0.000	0.000
306	A	304	SER	0	0.000	-0.032	52.836	0.001	0.001	0.000	0.000	0.000	0.000
307	A	305	GLU	-1	-0.968	-0.981	53.870	0.046	0.046	0.000	0.000	0.000	0.000
308	A	306	GLN	0	0.028	0.015	49.065	0.001	0.001	0.000	0.000	0.000	0.000
309	A	307	GLN	0	-0.018	-0.007	49.433	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	308	LYS	1	0.945	0.986	50.867	-0.042	-0.042	0.000	0.000	0.000	0.000
311	A	309	ASN	0	0.031	0.000	49.984	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	310	TYR	0	-0.023	-0.042	42.836	0.002	0.002	0.000	0.000	0.000	0.000
313	A	311	SER	0	0.016	-0.021	47.493	0.001	0.001	0.000	0.000	0.000	0.000
314	A	312	PHE	0	-0.062	-0.028	49.743	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	LEU	0	0.020	0.014	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.024	0.023	44.586	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	ALA	0	-0.058	-0.032	46.317	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	316	LEU	0	-0.014	-0.012	47.679	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	317	GLN	0	0.039	0.032	39.494	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	318	LYS	1	0.960	0.990	44.563	-0.048	-0.048	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.900	0.954	46.519	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	320	LEU	0	0.004	0.008	41.698	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	321	PHE	0	-0.004	-0.017	39.749	0.000	0.000	0.000	0.000	0.000	0.000
324	A	322	GLU	-1	-0.864	-0.920	43.967	0.037	0.037	0.000	0.000	0.000	0.000
325	A	323	TYR	0	-0.062	-0.058	46.900	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	324	CYS	0	-0.064	-0.011	41.882	0.000	0.000	0.000	0.000	0.000	0.000
327	A	325	ARG	1	0.927	0.976	43.233	-0.036	-0.036	0.000	0.000	0.000	0.000
328	A	326	ASP	-1	-0.886	-0.951	43.864	0.034	0.034	0.000	0.000	0.000	0.000
329	A	327	GLY	0	0.038	0.016	44.893	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	328	ALA	0	-0.068	-0.024	45.796	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	329	VAL	0	0.044	0.025	45.633	0.002	0.002	0.000	0.000	0.000	0.000
332	A	330	ILE	0	0.005	-0.002	40.313	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	GLY	0	0.001	-0.001	44.650	0.001	0.001	0.000	0.000	0.000	0.000
334	A	332	ASP	-1	-0.873	-0.951	46.992	0.038	0.038	0.000	0.000	0.000	0.000
335	A	333	ILE	0	-0.055	-0.026	44.055	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	TYR	0	-0.038	-0.044	44.581	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	335	THR	0	0.001	-0.006	47.069	0.000	0.000	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.955	0.988	50.223	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	337	ILE	0	-0.029	0.000	46.651	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	338	LEU	0	-0.017	-0.009	49.899	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	GLY	0	0.009	-0.001	51.524	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	340	LEU	0	-0.036	-0.019	51.280	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	341	ILE	0	0.006	0.013	49.271	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	342	ARG	1	0.865	0.930	53.863	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	343	ALA	0	-0.036	-0.010	56.894	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.908	0.945	55.287	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	345	ARG	1	0.751	0.863	54.051	-0.046	-0.046	0.000	0.000	0.000	0.000
348	A	346	PRO	0	0.058	0.030	55.367	0.002	0.002	0.000	0.000	0.000	0.000
349	A	347	ASP	-1	-0.812	-0.888	56.349	0.045	0.045	0.000	0.000	0.000	0.000
350	A	348	LEU	0	0.020	0.010	51.225	0.001	0.001	0.000	0.000	0.000	0.000
351	A	349	GLU	-1	-0.878	-0.930	51.335	0.047	0.047	0.000	0.000	0.000	0.000
352	A	350	PRO	0	-0.045	-0.033	51.076	0.002	0.002	0.000	0.000	0.000	0.000
353	A	351	ASN	0	-0.004	0.005	48.702	0.000	0.000	0.000	0.000	0.000	0.000
354	A	352	PHE	0	-0.015	0.002	45.943	0.004	0.004	0.000	0.000	0.000	0.000
355	A	353	VAL	0	0.054	0.041	41.553	0.000	0.000	0.000	0.000	0.000	0.000
356	A	354	ARG	1	0.928	0.969	43.335	-0.062	-0.062	0.000	0.000	0.000	0.000
357	A	355	ASN	0	-0.134	-0.068	38.534	0.000	0.000	0.000	0.000	0.000	0.000
358	A	356	LEU	0	0.050	0.012	40.823	0.001	0.001	0.000	0.000	0.000	0.000
359	A	357	GLY	0	0.060	0.048	36.493	0.001	0.001	0.000	0.000	0.000	0.000
360	A	358	ALA	0	-0.084	-0.041	33.828	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	359	GLY	0	0.075	0.045	33.711	0.000	0.000	0.000	0.000	0.000	0.000
362	A	360	ILE	0	-0.041	-0.009	28.020	0.007	0.007	0.000	0.000	0.000	0.000
363	A	361	GLY	0	0.091	0.026	27.484	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	362	ILE	0	0.029	0.051	21.600	0.012	0.012	0.000	0.000	0.000	0.000
365	A	363	GLU	-1	-0.786	-0.878	23.251	0.139	0.139	0.000	0.000	0.000	0.000
366	A	364	PHE	0	0.038	0.014	25.085	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	365	ARG	1	0.888	0.940	26.596	-0.122	-0.122	0.000	0.000	0.000	0.000
368	A	366	GLU	-1	-0.782	-0.866	29.716	0.093	0.093	0.000	0.000	0.000	0.000
369	A	367	SER	0	-0.037	-0.043	31.706	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	368	SER	0	0.031	0.011	34.274	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	369	LEU	0	0.001	0.002	34.750	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	370	LEU	0	-0.061	-0.019	36.646	0.001	0.001	0.000	0.000	0.000	0.000
373	A	371	VAL	0	0.059	0.031	38.244	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	372	ASN	0	0.032	-0.001	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	373	ALA	0	0.028	0.002	43.750	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	374	LYS	1	0.882	0.944	44.426	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	375	ASN	0	-0.033	-0.017	40.071	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	376	PRO	0	0.070	0.030	43.943	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	377	ARG	1	0.895	0.960	39.784	-0.057	-0.057	0.000	0.000	0.000	0.000
380	A	378	VAL	0	0.037	0.026	43.649	0.001	0.001	0.000	0.000	0.000	0.000
381	A	379	LEU	0	-0.037	-0.018	40.024	0.002	0.002	0.000	0.000	0.000	0.000
382	A	380	GLN	0	0.024	-0.010	39.882	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	381	ALA	0	-0.019	-0.030	39.498	0.004	0.004	0.000	0.000	0.000	0.000
384	A	382	GLY	0	0.007	0.008	36.437	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	383	MET	0	-0.013	0.042	34.709	0.005	0.005	0.000	0.000	0.000	0.000
386	A	384	THR	0	-0.003	-0.012	31.442	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	385	LEU	0	-0.069	-0.029	33.679	0.003	0.003	0.000	0.000	0.000	0.000
388	A	386	ASN	0	0.057	0.039	31.480	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	387	LEU	0	0.001	-0.010	33.807	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	388	SER	0	0.000	-0.002	36.282	0.002	0.002	0.000	0.000	0.000	0.000
391	A	389	ILE	0	0.000	-0.007	38.155	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	390	GLY	0	0.053	0.013	41.382	0.002	0.002	0.000	0.000	0.000	0.000
393	A	391	PHE	0	-0.032	-0.022	43.087	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	392	GLY	0	0.055	0.016	44.685	0.003	0.003	0.000	0.000	0.000	0.000
395	A	393	ASN	0	-0.034	-0.014	45.336	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	394	LEU	0	-0.018	0.011	47.526	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	395	ILE	0	0.019	0.009	49.561	0.002	0.002	0.000	0.000	0.000	0.000
398	A	396	ASN	0	-0.022	-0.018	49.196	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	397	PRO	0	0.039	0.018	53.196	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	398	HIS	0	-0.042	-0.022	56.034	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	399	PRO	0	-0.033	-0.002	52.679	0.001	0.001	0.000	0.000	0.000	0.000
402	A	400	LYS	1	0.995	0.993	53.423	-0.050	-0.050	0.000	0.000	0.000	0.000
403	A	401	ASN	0	0.008	-0.017	53.313	0.002	0.002	0.000	0.000	0.000	0.000
404	A	402	SER	0	-0.041	-0.018	49.937	0.002	0.002	0.000	0.000	0.000	0.000
405	A	403	GLN	0	-0.007	0.003	48.679	0.002	0.002	0.000	0.000	0.000	0.000
406	A	404	SER	0	0.046	0.039	45.874	0.000	0.000	0.000	0.000	0.000	0.000
407	A	405	LYS	1	0.940	0.961	48.280	-0.055	-0.055	0.000	0.000	0.000	0.000
408	A	406	GLU	-1	-0.854	-0.934	47.426	0.063	0.063	0.000	0.000	0.000	0.000
409	A	407	TYR	0	0.047	0.016	45.171	0.002	0.002	0.000	0.000	0.000	0.000
410	A	408	ALA	0	-0.026	-0.005	42.057	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	409	LEU	0	-0.014	-0.002	42.901	0.000	0.000	0.000	0.000	0.000	0.000
412	A	410	LEU	0	0.005	-0.005	35.897	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	411	LEU	0	-0.029	0.000	38.770	0.000	0.000	0.000	0.000	0.000	0.000
414	A	412	ILE	0	0.001	-0.001	33.189	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	413	ASP	-1	-0.742	-0.823	34.768	0.083	0.083	0.000	0.000	0.000	0.000
416	A	414	THR	0	0.014	0.007	30.565	0.003	0.003	0.000	0.000	0.000	0.000
417	A	415	ILE	0	-0.032	-0.015	33.670	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	416	GLN	0	0.070	0.032	34.984	0.005	0.005	0.000	0.000	0.000	0.000
419	A	417	ILE	0	-0.047	-0.013	36.524	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	418	THR	0	0.009	-0.020	39.404	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	419	ARG	1	0.999	0.974	42.003	-0.027	-0.027	0.000	0.000	0.000	0.000
422	A	420	SER	0	-0.041	-0.012	45.027	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	421	ASP	-1	-0.891	-0.948	44.965	0.040	0.040	0.000	0.000	0.000	0.000
424	A	422	PRO	0	-0.028	0.015	40.269	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	423	ILE	0	-0.004	0.007	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	424	VAL	0	-0.008	-0.012	37.311	0.004	0.004	0.000	0.000	0.000	0.000
427	A	425	PHE	0	0.001	-0.014	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	426	THR	0	-0.031	-0.031	31.275	0.001	0.001	0.000	0.000	0.000	0.000
429	A	427	ASP	-1	-0.955	-0.971	33.855	0.064	0.064	0.000	0.000	0.000	0.000
430	A	428	SER	0	0.022	0.004	36.107	0.002	0.002	0.000	0.000	0.000	0.000
431	A	429	PRO	0	-0.003	0.005	38.236	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	430	LYS	1	0.870	0.922	39.407	-0.068	-0.068	0.000	0.000	0.000	0.000
433	A	431	ALA	0	-0.011	0.027	42.458	0.000	0.000	0.000	0.000	0.000	0.000
434	A	432	GLN	0	0.110	0.038	45.498	0.002	0.002	0.000	0.000	0.000	0.000
435	A	433	GLY	0	-0.045	-0.027	47.037	0.001	0.001	0.000	0.000	0.000	0.000
436	A	434	ASP	-1	-0.879	-0.925	43.053	0.055	0.055	0.000	0.000	0.000	0.000
437	A	435	ILE	0	-0.052	-0.012	40.973	0.003	0.003	0.000	0.000	0.000	0.000
438	A	436	SER	0	-0.023	-0.034	43.181	0.002	0.002	0.000	0.000	0.000	0.000
439	A	437	TYR	0	-0.011	0.004	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	438	PHE	0	-0.038	-0.021	46.202	0.000	0.000	0.000	0.000	0.000	0.000
441	A	439	PHE	0	-0.023	0.012	46.772	-0.003	-0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)