FMO DATABASE

FMODB ID: 7JLRK

Calculation Name: 2Y26-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y26

Chain ID: A

ChEMBL ID:

UniProt ID: P18474

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	504
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9564945.791867
FMO2-HF: Nuclear repulsion	9367406.942917
FMO2-HF: Total energy	-197538.84895
FMO2-MP2: Total energy	-198111.268228

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.
-17.41	-11.373	5.734	-5.608	-6.162	-0.058

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 : 0.013 / q_NPA : -0.002

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	3	ALA	0	-0.017	-0.019	3.772	-0.596	0.329	0.000	-0.390	-0.534	0.002
4	A	4	GLY	0	0.064	0.016	5.780	0.627	0.627	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.901	0.962	9.055	0.340	0.340	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.036	0.020	11.553	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.051	-0.022	15.256	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.011	0.018	18.160	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.025	0.000	20.937	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.037	-0.015	22.864	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.015	0.003	26.273	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.963	0.976	30.025	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.832	-0.905	31.855	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.104	-0.039	28.980	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.003	-0.011	31.509	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.041	-0.003	32.479	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.027	0.006	32.046	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.950	1.000	29.545	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.016	-0.043	25.260	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.039	-0.031	24.407	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.018	0.014	23.759	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.052	-0.025	21.472	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.026	0.003	15.794	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.034	0.003	18.066	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.050	0.018	12.243	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.896	0.951	13.109	0.281	0.281	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.844	-0.924	14.262	-0.385	-0.385	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.043	-0.005	11.660	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.028	-0.016	9.003	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.033	-0.020	11.108	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.929	-0.966	14.052	-0.326	-0.326	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.131	-0.055	6.768	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.894	0.958	11.453	0.481	0.481	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.078	0.038	8.486	0.084	0.084	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	-0.007	5.565	0.048	0.048	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.043	0.014	3.268	0.900	1.478	0.027	-0.179	-0.425	0.000
37	A	37	TYR	0	0.007	0.016	6.696	0.345	0.345	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.862	-0.951	10.156	-0.471	-0.471	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.906	0.963	6.813	1.841	1.841	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.037	-0.012	10.364	0.109	0.109	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.036	-0.024	11.747	0.130	0.130	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.051	-0.014	14.124	0.088	0.088	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.032	13.045	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.025	0.021	14.924	0.072	0.072	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.042	-0.037	16.256	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.033	0.026	10.771	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.016	-0.004	12.813	0.050	0.050	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.031	0.000	8.553	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.085	0.041	8.964	0.060	0.060	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.045	-0.019	7.492	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	LYS	1	1.014	1.016	7.295	-1.443	-1.443	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.008	-0.016	8.412	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.039	-0.030	9.111	0.133	0.133	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.004	-0.001	11.578	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.857	0.912	8.773	-0.436	-0.436	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.011	0.004	15.393	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.021	0.010	19.029	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.043	0.014	21.599	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.022	-0.015	23.215	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.012	0.008	26.908	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.019	-0.012	29.754	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.025	0.007	28.563	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.039	0.021	30.813	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.026	0.000	27.559	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.003	-0.004	26.321	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.014	0.001	23.258	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.004	-0.003	23.960	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.000	0.023	15.693	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.021	-0.031	21.063	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.027	-0.016	15.880	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.742	-0.865	19.825	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.005	-0.013	19.393	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.013	-0.043	20.658	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.058	0.006	23.682	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.842	0.921	25.352	0.079	0.079	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.002	-0.008	25.916	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.012	-0.032	25.722	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.041	-0.025	27.768	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.931	0.968	31.137	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.009	0.006	26.434	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.030	-0.013	28.465	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.027	0.008	30.820	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.021	-0.028	33.578	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.025	0.007	29.753	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.858	-0.924	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.043	0.007	31.040	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.018	-0.001	31.200	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.047	0.012	30.435	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.005	0.018	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.007	-0.002	26.356	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.079	-0.036	28.360	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.006	-0.002	23.766	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.006	0.010	20.844	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.014	0.021	21.618	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.016	-0.006	17.849	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.001	0.003	21.650	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.004	-0.001	19.520	0.020	0.020	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.015	0.000	22.294	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.093	0.064	23.385	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.931	0.961	24.333	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.035	-0.019	21.694	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.005	0.003	20.606	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.056	-0.023	13.930	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.041	0.023	16.202	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.035	-0.030	12.188	0.069	0.069	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.063	-0.009	13.274	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.885	-0.946	10.509	0.748	0.748	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.056	-0.026	12.034	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.802	-0.902	12.358	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.005	-0.022	12.887	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.076	0.025	14.797	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.988	-0.985	17.076	0.041	0.041	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.036	-0.032	17.304	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.044	-0.003	17.571	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.026	0.061	18.962	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.007	-0.020	20.087	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.016	0.012	16.559	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.051	-0.019	13.514	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.075	0.027	15.878	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.031	0.014	15.607	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.910	0.973	16.493	0.277	0.277	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.029	-0.027	19.900	0.017	0.017	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.010	0.006	20.519	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.006	0.005	21.432	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.001	-0.003	23.167	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.877	-0.944	23.818	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.023	-0.014	19.792	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.029	0.002	16.787	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.918	0.954	18.008	0.127	0.127	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.004	0.008	14.224	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.010	0.020	18.817	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.027	0.006	16.877	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.028	0.013	22.924	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.014	0.019	25.983	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.019	0.006	28.347	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.024	-0.009	29.937	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.034	0.002	30.720	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.044	-0.014	31.598	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.029	-0.038	33.163	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.938	0.964	35.763	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.940	-0.949	34.700	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.012	-0.022	28.997	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.026	-0.017	32.566	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	-0.027	30.905	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.853	-0.917	28.836	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.058	-0.030	22.253	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.012	0.000	19.133	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.010	0.017	18.671	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.045	-0.020	12.971	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.010	0.019	13.287	0.054	0.054	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.847	-0.909	8.388	0.094	0.094	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.012	0.007	8.059	0.205	0.205	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.057	-0.053	2.890	-1.606	-1.108	0.138	-0.181	-0.456	0.001
154	A	154	ALA	0	0.041	0.007	2.682	1.097	1.752	0.074	-0.266	-0.463	0.001
155	A	155	GLU	-1	-0.863	-0.937	2.174	-20.094	-16.793	5.495	-4.570	-4.226	-0.062
156	A	156	LEU	0	-0.081	-0.030	4.228	0.911	0.991	0.000	-0.022	-0.058	0.000
157	A	157	GLU	-1	-0.931	-0.969	7.186	-0.470	-0.470	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.985	-1.002	10.336	-0.310	-0.310	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.054	-0.019	13.941	0.050	0.050	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.009	0.012	15.883	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.003	-0.016	19.186	0.030	0.030	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.027	-0.006	19.627	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.003	-0.013	20.794	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.030	0.021	19.985	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.934	0.969	20.787	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.015	-0.017	22.924	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.052	-0.014	23.093	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.011	-0.011	25.341	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.007	-0.003	29.166	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.018	-0.030	32.087	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.858	-0.941	35.413	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.013	0.009	37.991	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.004	0.003	40.811	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.045	-0.020	35.629	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.037	0.012	36.182	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.012	0.004	31.436	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.083	0.028	35.061	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.851	0.933	29.796	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.020	0.016	30.565	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.008	-0.016	23.260	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.013	-0.012	20.736	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.030	0.030	26.566	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.038	-0.048	27.592	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.042	-0.013	30.658	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.023	-0.002	33.232	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.031	-0.008	32.875	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.017	0.029	35.357	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.021	0.004	36.084	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.007	-0.015	40.420	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.835	-0.909	42.611	0.020	0.020	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.045	0.013	42.910	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.093	-0.037	46.115	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	-0.002	48.768	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.012	-0.001	49.223	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.001	0.014	49.610	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.010	-0.012	47.171	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.024	0.033	46.978	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.842	0.923	42.887	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.008	-0.032	44.324	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.005	0.005	39.940	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.006	-0.001	42.040	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.029	0.003	40.214	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.043	0.001	42.242	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.001	-0.016	36.928	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.039	0.031	38.318	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.030	-0.017	40.393	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.035	-0.015	37.917	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.022	-0.001	35.336	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.021	-0.021	38.417	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.016	0.023	35.767	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.015	0.011	39.190	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.001	-0.019	42.619	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.045	0.000	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.940	0.977	39.409	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.025	0.004	32.969	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.028	0.027	35.172	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.066	0.006	31.116	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.078	0.034	28.430	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.016	0.008	29.549	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.023	0.017	32.905	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.016	-0.014	34.501	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.019	0.008	31.375	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.014	0.012	35.809	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.080	-0.052	38.554	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.024	0.007	38.262	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.014	0.027	40.811	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.021	0.005	43.056	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.029	0.003	45.025	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.044	-0.004	39.038	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.087	0.049	44.303	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.031	0.033	42.986	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.073	-0.039	40.265	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.017	0.025	37.506	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.893	0.939	30.394	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.041	0.016	33.071	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.834	0.924	26.612	-0.084	-0.084	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.032	0.022	32.375	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.848	0.928	27.207	-0.086	-0.086	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.080	0.033	31.804	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.130	-0.042	31.035	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.050	0.020	32.276	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.022	-0.003	32.904	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.006	-0.005	32.861	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.041	-0.020	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.020	-0.020	37.326	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.024	-0.012	37.946	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.006	-0.019	39.295	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.042	0.041	41.055	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.022	-0.023	39.521	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.008	0.018	43.378	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.005	0.002	40.518	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.024	0.005	43.855	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.022	0.013	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.768	-0.888	46.909	0.022	0.022	0.000	0.000	0.000	0.000
255	A	255	TRP	0	0.022	-0.016	49.331	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.034	-0.001	51.731	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.024	0.002	52.286	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.030	-0.024	50.846	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.010	0.014	53.753	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.004	-0.014	55.669	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.907	-0.950	58.186	0.020	0.020	0.000	0.000	0.000	0.000
262	A	262	TRP	0	0.039	0.010	51.432	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.017	-0.020	55.850	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.929	-0.945	57.048	0.020	0.020	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.033	0.025	50.861	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.028	-0.018	49.486	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.908	0.962	53.388	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.121	-0.069	51.075	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.046	-0.029	48.372	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.018	0.003	46.058	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.040	-0.018	40.803	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.023	0.003	43.298	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.033	-0.011	37.352	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.901	-0.955	39.143	0.055	0.055	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.973	-0.990	34.616	0.088	0.088	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.888	-0.951	29.552	0.094	0.094	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.059	0.031	31.940	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.074	-0.036	32.155	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.023	0.022	33.733	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.872	-0.962	36.909	0.059	0.059	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.014	0.016	39.517	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.923	0.960	42.387	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.005	0.002	41.903	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.935	0.968	45.574	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.016	-0.015	49.221	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	PRO	0	0.005	0.023	51.584	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.007	-0.008	52.341	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.131	-0.069	48.137	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.929	0.965	47.383	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.009	0.003	44.821	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.003	0.008	46.206	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.024	0.003	42.866	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.907	0.940	43.124	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.049	-0.009	45.582	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.028	-0.015	48.460	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.007	-0.014	51.663	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.924	-0.962	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.010	0.028	51.433	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.009	-0.003	49.765	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.024	-0.012	42.576	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.947	0.976	47.392	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.824	-0.902	49.434	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.060	-0.023	48.130	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.001	-0.002	46.405	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.025	-0.008	44.836	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.026	-0.016	39.306	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.001	0.024	43.301	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.017	-0.002	38.756	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.001	-0.037	43.816	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.006	0.010	44.914	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.026	-0.029	46.079	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.013	0.007	46.721	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.006	0.033	45.093	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.006	-0.019	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.004	-0.009	43.306	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.021	-0.004	41.739	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.018	0.011	41.569	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.019	0.018	44.466	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.019	-0.015	45.130	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.879	-0.942	39.824	0.036	0.036	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.032	-0.029	42.192	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.020	0.034	38.466	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.010	-0.019	40.089	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.008	0.008	37.635	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.010	-0.007	34.540	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.001	0.012	35.236	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.006	-0.015	30.086	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.033	0.016	32.709	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.019	-0.010	26.065	0.005	0.005	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.038	0.019	31.605	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.919	-0.974	29.112	0.077	0.077	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.883	-0.963	31.372	0.056	0.056	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.013	0.022	34.109	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.012	0.009	36.167	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.868	0.923	38.519	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.013	0.019	39.180	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.827	-0.906	42.041	0.018	0.018	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.006	-0.011	40.308	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	SER	0	-0.074	-0.032	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.033	0.011	45.910	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.053	0.018	43.640	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.091	-0.058	43.564	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.033	-0.021	43.858	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.904	-0.949	45.114	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.963	-0.984	43.650	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.873	-0.926	45.455	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.126	-0.087	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.015	0.009	41.251	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.008	-0.017	46.853	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	TRP	0	-0.015	-0.001	42.242	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.001	-0.013	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.792	-0.843	48.328	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.008	-0.009	48.305	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.002	-0.007	53.628	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.928	-0.976	56.903	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.018	0.012	55.292	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.034	-0.038	58.717	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.036	-0.024	57.891	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.872	-0.946	60.313	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.930	0.971	56.677	0.033	0.033	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.838	-0.912	53.730	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.936	-0.989	50.745	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	363	ILE	0	-0.003	0.011	47.691	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.928	-0.975	45.069	-0.052	-0.052	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.013	-0.012	42.487	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLY	0	-0.037	-0.018	41.085	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.023	0.001	36.229	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.919	0.962	35.819	0.064	0.064	0.000	0.000	0.000	0.000
369	A	369	PHE	0	0.087	0.039	37.261	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.107	-0.062	37.561	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.776	-0.898	39.592	-0.037	-0.037	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.036	-0.030	42.153	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.017	-0.018	44.610	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.010	-0.006	47.182	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.009	-0.001	50.610	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.034	-0.016	53.256	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	CYS	0	-0.024	0.015	53.777	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.998	1.013	53.768	0.020	0.020	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.001	-0.007	47.697	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.047	-0.027	50.097	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.031	0.015	43.647	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.015	0.005	46.147	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.938	-0.977	41.144	-0.027	-0.027	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.032	-0.030	42.162	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	PRO	0	0.052	0.030	39.110	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.021	0.019	37.012	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.059	0.029	37.015	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.056	0.033	36.594	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	MET	0	-0.027	-0.019	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.039	0.004	32.232	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	391	ALA	0	0.008	0.015	32.266	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	CYS	0	-0.101	-0.025	30.659	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	HIS	0	-0.017	-0.028	26.697	0.006	0.006	0.000	0.000	0.000	0.000
394	A	394	GLY	0	-0.013	-0.006	25.269	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.043	-0.023	23.884	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	396	HIS	0	0.017	0.006	27.511	0.010	0.010	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.011	-0.009	30.268	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.075	0.042	32.156	0.005	0.005	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.021	-0.008	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.000	0.011	39.048	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.816	-0.893	41.794	-0.029	-0.029	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.025	-0.027	44.480	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.934	0.964	47.631	0.018	0.018	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.026	-0.008	50.107	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.047	0.018	53.269	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	TRP	0	-0.049	-0.011	56.228	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	SER	0	-0.001	0.014	59.035	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	LEU	0	0.014	-0.003	62.499	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.033	-0.022	64.742	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.056	-0.014	66.424	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.898	-0.962	69.477	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.069	0.024	67.642	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLY	0	-0.011	0.007	70.999	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.917	0.962	72.706	0.015	0.015	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.040	-0.008	67.437	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.012	-0.016	67.431	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.068	0.037	64.056	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.085	-0.053	59.892	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.032	0.034	55.059	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.021	-0.020	54.346	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.016	-0.003	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.009	-0.007	48.995	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.878	0.928	45.252	0.039	0.039	0.000	0.000	0.000	0.000
424	A	424	LEU	0	0.032	0.028	45.490	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.036	-0.027	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.004	0.005	40.694	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	ASP	-1	-0.880	-0.945	41.446	-0.066	-0.066	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.928	0.954	43.630	0.046	0.046	0.000	0.000	0.000	0.000
429	A	429	ALA	0	-0.038	-0.012	46.239	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.030	-0.018	44.602	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.022	0.012	44.872	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.021	-0.011	44.062	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.889	-0.951	46.969	-0.043	-0.043	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.001	-0.004	47.567	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	PRO	0	-0.037	-0.016	47.364	0.002	0.002	0.000	0.000	0.000	0.000
436	A	436	SER	0	0.016	0.000	50.417	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	HIS	0	-0.006	0.001	52.012	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.012	0.011	54.765	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	PHE	0	-0.043	-0.006	53.785	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	ALA	0	0.038	0.017	59.118	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ILE	0	0.044	0.008	61.881	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	GLN	0	0.009	-0.009	62.947	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	LYS	1	0.893	0.948	61.071	0.019	0.019	0.000	0.000	0.000	0.000
444	A	444	LEU	0	-0.038	-0.017	61.410	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.917	-0.966	57.383	-0.017	-0.017	0.000	0.000	0.000	0.000
446	A	446	GLY	0	-0.007	0.001	55.641	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	THR	0	-0.053	-0.017	51.330	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.025	-0.003	47.785	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.865	-0.923	44.168	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.024	-0.019	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	LEU	0	-0.053	-0.025	35.994	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	VAL	0	-0.011	-0.004	34.990	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.072	0.026	33.082	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ASN	0	-0.043	-0.033	30.686	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	455	PHE	0	-0.001	-0.003	29.189	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	ALA	0	-0.009	0.009	26.951	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.011	0.013	27.246	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	458	ALA	0	-0.024	-0.023	27.185	0.008	0.008	0.000	0.000	0.000	0.000
459	A	459	ASN	0	-0.049	-0.010	29.325	-0.012	-0.012	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.059	0.037	28.026	0.002	0.002	0.000	0.000	0.000	0.000
461	A	461	ASN	0	-0.031	-0.007	29.534	0.008	0.008	0.000	0.000	0.000	0.000
462	A	462	THR	0	0.012	0.001	30.738	0.003	0.003	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.942	0.959	33.164	0.073	0.073	0.000	0.000	0.000	0.000
464	A	464	PHE	0	0.004	0.006	31.544	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.014	-0.010	32.887	0.008	0.008	0.000	0.000	0.000	0.000
466	A	466	LEU	0	0.010	0.005	29.183	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.044	0.031	33.464	0.006	0.006	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.039	-0.004	35.005	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ARG	1	0.944	0.976	37.389	0.056	0.056	0.000	0.000	0.000	0.000
470	A	470	TRP	0	0.025	0.019	40.176	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	MET	0	0.014	0.023	42.803	0.003	0.003	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.021	0.023	45.429	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.002	0.009	48.192	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.940	0.972	51.239	0.034	0.034	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.007	0.003	54.393	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.850	-0.930	57.498	-0.026	-0.026	0.000	0.000	0.000	0.000
477	A	477	GLN	0	-0.008	-0.004	60.792	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.036	0.012	58.801	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	LYS	1	0.950	0.993	60.731	0.023	0.023	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.015	-0.011	63.526	0.001	0.001	0.000	0.000	0.000	0.000
481	A	481	ILE	0	-0.024	0.001	58.787	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	LYS	1	0.916	0.972	61.437	0.015	0.015	0.000	0.000	0.000	0.000
483	A	483	VAL	0	-0.028	-0.032	56.343	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.003	0.004	53.474	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.842	0.891	52.083	0.018	0.018	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.004	-0.003	47.618	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	LEU	0	-0.011	-0.006	48.191	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	CYS	0	-0.020	-0.019	43.497	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.984	1.002	44.128	0.019	0.019	0.000	0.000	0.000	0.000
490	A	490	PRO	0	-0.025	-0.009	38.762	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.836	0.928	39.900	0.035	0.035	0.000	0.000	0.000	0.000
492	A	492	PRO	0	0.035	0.005	38.380	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.025	0.015	34.281	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.018	0.013	33.439	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	495	SER	0	-0.010	-0.017	29.103	0.005	0.005	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.017	-0.011	28.981	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.011	-0.017	23.672	0.005	0.005	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.059	0.037	22.585	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.919	0.972	23.475	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	500	THR	0	-0.013	-0.012	24.415	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	501	SER	0	-0.023	-0.016	26.655	0.005	0.005	0.000	0.000	0.000	0.000
502	A	502	PHE	0	-0.020	-0.021	29.936	-0.009	-0.009	0.000	0.000	0.000	0.000
503	A	503	PRO	0	-0.003	-0.018	31.745	0.005	0.005	0.000	0.000	0.000	0.000
504	A	504	VAL	-1	-0.894	-0.934	35.013	-0.036	-0.036	0.000	0.000	0.000	0.000

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