FMO DATABASE

FMODB ID: 1NR8Z

Calculation Name: 2Y26-A-Xray372

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: 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	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	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9565554.248956
FMO2-HF: Nuclear repulsion	9368014.521852
FMO2-HF: Total energy	-197539.727104
FMO2-MP2: Total energy	-198112.200966

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.
-17.219	-11.255	5.78	-5.588	-6.156	-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 : 0.015 / q_NPA : -0.001

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	-0.019	-0.020	3.772	-0.533	0.366	-0.002	-0.373	-0.523	0.002
4	A	4	GLY	0	0.068	0.017	5.779	0.600	0.600	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.902	0.963	9.054	0.335	0.335	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.032	0.018	11.552	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.052	-0.023	15.256	0.034	0.034	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	0.026	0.001	20.937	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.039	-0.016	22.864	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.013	0.002	26.273	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.966	0.978	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.835	-0.907	31.854	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.109	-0.041	28.979	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.009	-0.007	31.509	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.039	-0.005	32.479	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.026	0.005	32.046	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.952	1.000	29.545	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.023	-0.047	25.248	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.034	-0.029	24.407	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.020	0.014	23.758	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.052	-0.026	21.459	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.023	0.006	15.795	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.031	0.001	18.057	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.052	0.018	12.231	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.893	0.949	13.101	0.285	0.285	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.837	-0.916	14.262	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.046	-0.007	11.648	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.034	-0.018	9.006	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.006	-0.016	11.108	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.954	-0.974	14.056	-0.330	-0.330	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.129	-0.054	6.768	0.048	0.048	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.900	0.959	11.453	0.487	0.487	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.082	0.041	8.487	0.086	0.086	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	-0.006	5.567	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.043	0.014	3.289	0.889	1.464	0.025	-0.178	-0.423	0.000
37	A	37	TYR	0	0.009	0.016	6.710	0.325	0.325	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.867	-0.954	10.166	-0.474	-0.474	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.908	0.964	6.832	1.825	1.825	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.040	-0.013	10.372	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.030	-0.023	11.757	0.124	0.124	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.054	-0.014	14.139	0.086	0.086	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.035	0.033	13.057	0.051	0.051	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.024	0.020	14.935	0.070	0.070	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.042	-0.037	16.261	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.037	0.028	10.776	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.020	-0.006	12.813	0.046	0.046	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.034	-0.001	8.546	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.087	0.042	8.953	0.056	0.056	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.044	-0.018	7.477	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	LYS	1	1.012	1.016	7.274	-1.439	-1.439	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.008	-0.018	8.391	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.038	-0.029	9.109	0.133	0.133	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.005	-0.003	11.577	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.862	0.914	8.773	-0.428	-0.428	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.006	0.002	15.394	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.023	0.011	19.028	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.040	0.013	21.599	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.021	-0.015	23.216	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.015	0.009	26.908	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.018	-0.013	29.753	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.023	0.007	28.563	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.047	0.025	30.814	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.032	-0.003	27.559	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.004	-0.004	26.319	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.015	0.001	23.258	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.007	-0.005	23.948	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.004	0.024	15.672	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.025	-0.032	21.044	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.023	-0.014	15.866	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.742	-0.865	19.808	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.006	-0.013	19.380	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.012	-0.042	20.645	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.055	0.007	23.670	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.836	0.917	25.339	0.081	0.081	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.006	-0.011	25.900	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.009	-0.029	25.709	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.039	-0.024	27.754	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.921	0.960	31.123	0.053	0.053	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.003	0.009	26.417	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.026	-0.010	28.451	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.026	0.009	30.807	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.018	-0.027	33.561	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.021	0.007	29.736	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.863	-0.926	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.053	0.012	31.020	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.026	-0.005	31.180	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.039	0.006	30.418	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.013	0.021	26.786	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.002	0.002	26.336	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.084	-0.039	28.340	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.011	-0.003	23.748	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.000	0.011	20.826	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.015	0.020	21.597	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.011	-0.006	17.828	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.000	0.003	21.629	-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	0.001	22.293	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.099	0.066	23.384	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.931	0.960	24.333	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.036	-0.019	21.693	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.007	0.004	20.605	0.025	0.025	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.050	-0.023	13.930	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.036	0.021	16.201	0.030	0.030	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.030	-0.028	12.187	0.065	0.065	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.067	-0.011	13.274	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.882	-0.944	10.488	0.738	0.738	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.058	-0.026	12.014	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.801	-0.901	12.340	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.009	-0.020	12.874	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.077	0.025	14.784	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.987	-0.985	17.065	0.039	0.039	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.043	-0.036	17.285	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.044	-0.002	17.560	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.026	0.060	18.951	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.001	-0.017	20.078	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.014	0.011	16.559	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.051	-0.018	13.509	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.071	0.026	15.879	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.031	0.013	15.612	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.915	0.974	16.498	0.275	0.275	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.017	-0.022	19.905	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.004	0.001	20.520	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.009	0.006	21.433	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.001	-0.003	23.162	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.880	-0.946	23.811	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.022	-0.013	19.788	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.029	0.002	16.779	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.921	0.955	17.998	0.130	0.130	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.006	0.008	14.206	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.006	0.018	18.802	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.032	0.007	16.859	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.022	0.010	22.906	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.010	0.021	25.982	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.020	0.004	28.346	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.027	-0.008	29.937	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.028	0.001	30.719	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.038	-0.012	31.598	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.031	-0.038	33.162	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.938	0.965	35.763	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.941	-0.949	34.699	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.009	-0.021	28.997	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.024	-0.017	32.567	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	-0.026	30.905	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.851	-0.917	28.836	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.055	-0.029	22.253	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.008	-0.001	19.133	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.011	0.018	18.670	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.046	-0.020	12.970	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.010	0.018	13.286	0.054	0.054	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.847	-0.909	8.387	0.082	0.082	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.011	0.007	8.044	0.216	0.216	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.055	-0.053	2.890	-1.615	-1.115	0.137	-0.180	-0.458	0.001
154	A	154	ALA	0	0.039	0.005	2.666	1.169	1.832	0.075	-0.269	-0.469	0.001
155	A	155	GLU	-1	-0.862	-0.935	2.171	-19.917	-16.672	5.545	-4.565	-4.225	-0.062
156	A	156	LEU	0	-0.084	-0.031	4.231	0.867	0.949	0.000	-0.023	-0.058	0.000
157	A	157	GLU	-1	-0.932	-0.969	7.192	-0.472	-0.472	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.980	-0.999	10.343	-0.313	-0.313	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.056	-0.022	13.949	0.048	0.048	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.012	0.013	15.885	0.022	0.022	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.002	-0.016	19.188	0.029	0.029	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.025	-0.004	19.627	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.007	-0.015	20.789	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.029	0.022	19.978	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.939	0.971	20.779	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.017	-0.017	22.913	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.054	-0.015	23.079	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.009	-0.011	25.326	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.010	-0.004	29.152	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.011	-0.028	32.074	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.860	-0.942	35.399	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.011	0.009	37.978	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.003	0.002	40.796	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.045	-0.018	35.612	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.034	0.010	36.165	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.010	0.005	31.418	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.083	0.028	35.042	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.853	0.934	29.777	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.019	0.015	30.544	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.007	-0.015	23.241	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.013	-0.012	20.716	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.027	0.028	26.545	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.034	-0.045	27.571	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.042	-0.012	30.636	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.018	-0.005	33.210	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.030	-0.008	32.874	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.016	0.029	35.356	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.017	0.002	36.084	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.002	-0.013	40.420	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.838	-0.909	42.609	0.020	0.020	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.046	0.013	42.908	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.094	-0.037	46.115	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.004	-0.002	48.767	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.009	0.000	49.222	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.003	0.014	49.609	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.011	-0.012	47.170	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.022	0.033	46.977	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.840	0.923	42.886	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.010	-0.031	44.324	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.005	0.005	39.917	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.006	-0.001	42.017	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.030	0.004	40.192	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.046	0.001	42.221	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.002	-0.016	36.908	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.038	0.032	38.298	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.025	-0.015	40.373	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.043	-0.019	37.899	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.011	0.003	35.317	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.027	-0.026	38.399	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.033	0.033	35.748	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.024	0.013	39.172	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.013	-0.021	42.601	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.055	-0.011	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.962	0.986	39.392	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.024	0.003	32.952	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.035	0.029	35.155	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.072	0.010	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.080	0.035	28.412	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.019	0.010	29.528	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.023	0.016	32.886	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.024	-0.017	34.485	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.025	0.010	31.357	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.018	0.013	35.791	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.089	-0.056	38.535	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.020	0.008	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.016	0.029	40.794	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.021	0.005	43.038	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.030	0.003	45.005	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.045	-0.004	39.018	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.086	0.049	44.284	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.032	0.032	42.966	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.073	-0.039	40.243	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.017	0.024	37.484	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.896	0.940	30.371	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.038	0.014	33.048	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.836	0.926	26.590	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.027	0.020	32.374	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.844	0.927	27.206	-0.084	-0.084	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.086	0.035	31.803	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.130	-0.043	31.034	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.049	0.020	32.276	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.012	0.001	32.904	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.002	-0.008	32.861	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.039	-0.019	34.812	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.021	-0.020	37.324	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.023	-0.012	37.945	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.008	-0.020	39.293	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.046	0.044	41.054	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.024	-0.024	39.521	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.007	0.019	43.378	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.006	0.001	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.027	0.007	43.853	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.024	0.011	45.306	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.772	-0.888	46.887	0.021	0.021	0.000	0.000	0.000	0.000
255	A	255	TRP	0	0.030	-0.014	49.309	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.035	-0.002	51.709	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.026	0.000	52.264	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.028	-0.022	50.824	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.012	0.015	53.730	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.008	-0.016	55.668	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.904	-0.948	58.186	0.020	0.020	0.000	0.000	0.000	0.000
262	A	262	TRP	0	0.037	0.009	51.433	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.016	-0.019	55.849	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.927	-0.944	57.046	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.033	0.025	50.860	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.029	-0.020	49.485	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.906	0.962	53.387	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.119	-0.068	51.053	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.048	-0.029	48.353	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.023	0.004	46.057	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.045	-0.019	40.803	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.023	0.002	43.297	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.031	-0.011	37.351	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.899	-0.954	39.142	0.055	0.055	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.972	-0.989	34.616	0.087	0.087	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.888	-0.951	29.552	0.092	0.092	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.060	0.031	31.939	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.073	-0.037	32.154	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.019	0.020	33.732	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.870	-0.962	36.887	0.058	0.058	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.019	0.018	39.495	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.920	0.959	42.364	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.006	0.002	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.933	0.968	45.552	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.019	-0.012	49.200	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	PRO	0	0.007	0.023	51.562	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.008	-0.009	52.321	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.127	-0.068	48.116	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.928	0.964	47.362	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.007	0.003	44.800	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.002	0.007	46.187	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.021	0.002	42.847	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.913	0.941	43.105	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.052	-0.009	45.562	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.029	-0.014	48.441	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.004	-0.017	51.645	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.923	-0.962	53.411	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.012	0.029	51.413	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.006	-0.003	49.745	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.018	-0.015	42.555	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.952	0.978	47.371	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.824	-0.902	49.414	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.060	-0.023	48.109	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.003	0.000	46.385	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.032	-0.011	44.814	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.025	-0.015	39.283	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.002	0.023	43.279	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.015	-0.003	38.734	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.001	-0.036	43.814	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.007	0.010	44.913	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.023	-0.029	46.079	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.013	0.008	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.008	0.033	45.092	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.005	-0.019	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.003	-0.008	43.304	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.019	-0.004	41.739	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.016	0.012	41.569	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	SER	0	-0.019	0.017	44.466	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.018	-0.014	45.131	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.873	-0.942	39.824	0.035	0.035	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.035	-0.030	42.193	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.019	0.034	38.466	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.011	-0.019	40.088	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.006	0.009	37.635	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.010	-0.008	34.539	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.000	0.013	35.236	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.007	-0.016	30.084	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.035	0.017	32.707	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.020	-0.012	26.043	0.005	0.005	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.038	0.019	31.582	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.919	-0.974	29.091	0.075	0.075	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.882	-0.963	31.351	0.056	0.056	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.017	0.020	34.087	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.015	0.010	36.147	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.869	0.924	38.499	-0.048	-0.048	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.010	0.017	39.160	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.824	-0.904	42.020	0.018	0.018	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.007	-0.012	40.290	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	SER	0	-0.071	-0.030	44.720	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.036	0.013	45.891	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.053	0.017	43.623	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.091	-0.059	43.546	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.032	-0.021	43.841	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.906	-0.949	45.099	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.962	-0.984	43.638	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.874	-0.926	45.442	-0.014	-0.014	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.123	-0.085	45.911	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.016	0.010	41.238	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.011	-0.018	46.841	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	TRP	0	-0.009	0.000	42.232	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.004	-0.015	45.829	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.790	-0.842	48.317	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.010	-0.009	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	SER	0	-0.006	-0.008	53.618	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.927	-0.975	56.892	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.015	0.010	55.282	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.035	-0.038	58.709	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.032	-0.023	57.885	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.873	-0.945	60.305	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.931	0.971	56.673	0.033	0.033	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.837	-0.912	53.724	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.937	-0.990	50.738	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	363	ILE	0	-0.003	0.012	47.684	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.925	-0.974	45.063	-0.053	-0.053	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.016	-0.014	42.480	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLY	0	-0.034	-0.017	41.081	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.024	0.001	36.214	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.915	0.960	35.810	0.065	0.065	0.000	0.000	0.000	0.000
369	A	369	PHE	0	0.086	0.039	37.251	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.108	-0.063	37.551	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.783	-0.901	39.582	-0.038	-0.038	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.026	-0.025	42.142	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.028	-0.024	44.600	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	SER	0	0.013	-0.004	47.173	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.009	-0.001	50.602	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.029	-0.015	53.248	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	CYS	0	-0.026	0.015	53.773	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.998	1.013	53.758	0.021	0.021	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.001	-0.007	47.687	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.053	-0.029	50.084	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.031	0.014	43.634	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.012	0.006	46.134	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.945	-0.982	41.129	-0.028	-0.028	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.027	-0.026	42.148	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	PRO	0	0.050	0.030	39.095	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.024	0.021	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.056	0.029	37.001	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.048	0.029	36.579	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	MET	0	-0.021	-0.015	33.308	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.031	0.007	32.217	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.004	0.009	32.253	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	CYS	0	-0.108	-0.031	30.644	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	HIS	0	-0.002	-0.020	26.683	0.006	0.006	0.000	0.000	0.000	0.000
394	A	394	GLY	0	-0.016	-0.008	25.258	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.040	-0.021	23.877	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	396	HIS	0	0.020	0.006	27.501	0.010	0.010	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.019	-0.011	30.258	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.075	0.042	32.148	0.005	0.005	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.023	-0.009	35.309	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.004	0.013	39.041	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.816	-0.893	41.785	-0.029	-0.029	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.024	-0.027	44.471	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.932	0.964	47.622	0.019	0.019	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.027	-0.009	50.099	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.050	0.019	53.259	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	TRP	0	-0.049	-0.011	56.221	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	SER	0	0.000	0.016	59.024	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	LEU	0	0.018	-0.001	62.489	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.037	-0.024	64.733	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.058	-0.014	66.415	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.894	-0.960	69.468	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.068	0.024	67.634	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLY	0	-0.012	0.005	70.991	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.918	0.963	72.698	0.015	0.015	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.038	-0.008	67.430	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.013	-0.016	67.424	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.073	0.039	64.050	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.089	-0.055	59.886	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.035	0.035	55.052	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.020	-0.019	54.342	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.017	-0.004	49.669	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.010	-0.007	48.993	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.876	0.926	45.249	0.039	0.039	0.000	0.000	0.000	0.000
424	A	424	LEU	0	0.032	0.029	45.489	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.032	-0.026	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLY	0	-0.002	0.006	40.694	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	ASP	-1	-0.883	-0.946	41.446	-0.067	-0.067	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.926	0.954	43.630	0.047	0.047	0.000	0.000	0.000	0.000
429	A	429	ALA	0	-0.037	-0.013	46.240	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.030	-0.017	44.604	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.020	0.013	44.873	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.021	-0.011	44.063	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.890	-0.952	46.969	-0.043	-0.043	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.001	-0.003	47.565	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	PRO	0	-0.036	-0.016	47.361	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	SER	0	0.018	0.000	50.415	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	HIS	0	-0.008	0.001	52.008	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.011	0.010	54.761	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	PHE	0	-0.042	-0.005	53.778	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	ALA	0	0.040	0.018	59.113	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ILE	0	0.045	0.008	61.872	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	GLN	0	0.005	-0.010	62.940	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	LYS	1	0.893	0.949	61.063	0.019	0.019	0.000	0.000	0.000	0.000
444	A	444	LEU	0	-0.034	-0.017	61.402	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.921	-0.967	57.375	-0.017	-0.017	0.000	0.000	0.000	0.000
446	A	446	GLY	0	-0.005	0.002	55.635	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	THR	0	-0.048	-0.016	51.321	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.023	-0.003	47.780	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.865	-0.923	44.162	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.026	-0.020	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	LEU	0	-0.051	-0.024	35.990	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	VAL	0	-0.009	-0.004	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.073	0.026	33.077	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ASN	0	-0.045	-0.034	30.682	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	455	PHE	0	-0.001	-0.002	29.191	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	ALA	0	-0.007	0.010	26.949	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.010	0.012	27.244	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	458	ALA	0	-0.021	-0.020	27.177	0.007	0.007	0.000	0.000	0.000	0.000
459	A	459	ASN	0	-0.051	-0.010	29.319	-0.012	-0.012	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.063	0.039	28.018	0.002	0.002	0.000	0.000	0.000	0.000
461	A	461	ASN	0	-0.036	-0.011	29.526	0.008	0.008	0.000	0.000	0.000	0.000
462	A	462	THR	0	0.007	-0.001	30.729	0.003	0.003	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.946	0.960	33.156	0.074	0.074	0.000	0.000	0.000	0.000
464	A	464	PHE	0	0.001	0.005	31.540	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.012	-0.010	32.885	0.008	0.008	0.000	0.000	0.000	0.000
466	A	466	LEU	0	0.011	0.007	29.180	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.046	0.032	33.463	0.006	0.006	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.035	-0.005	35.004	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ARG	1	0.951	0.978	37.388	0.056	0.056	0.000	0.000	0.000	0.000
470	A	470	TRP	0	0.020	0.017	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	MET	0	0.010	0.022	42.799	0.003	0.003	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.021	0.022	45.424	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ILE	0	0.003	0.011	48.187	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.938	0.971	51.232	0.035	0.035	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.008	0.004	54.388	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.848	-0.930	57.492	-0.027	-0.027	0.000	0.000	0.000	0.000
477	A	477	GLN	0	-0.009	-0.004	60.786	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.036	0.013	58.793	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	LYS	1	0.950	0.991	60.723	0.023	0.023	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.013	-0.009	63.519	0.001	0.001	0.000	0.000	0.000	0.000
481	A	481	ILE	0	-0.023	0.001	58.778	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	LYS	1	0.915	0.972	61.427	0.016	0.016	0.000	0.000	0.000	0.000
483	A	483	VAL	0	-0.026	-0.032	56.332	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.007	0.003	53.465	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.846	0.892	52.072	0.018	0.018	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.006	-0.004	47.608	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	LEU	0	-0.008	-0.006	48.178	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	CYS	0	-0.024	-0.020	43.486	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.984	1.002	44.116	0.019	0.019	0.000	0.000	0.000	0.000
490	A	490	PRO	0	-0.022	-0.008	38.750	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.838	0.929	39.891	0.035	0.035	0.000	0.000	0.000	0.000
492	A	492	PRO	0	0.034	0.004	38.369	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.025	0.015	34.270	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.014	0.014	33.430	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	495	SER	0	-0.014	-0.018	29.093	0.005	0.005	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.018	-0.012	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.013	-0.015	23.661	0.005	0.005	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.058	0.036	22.571	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.924	0.974	23.461	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	THR	0	-0.010	-0.010	24.399	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	501	SER	0	-0.025	-0.016	26.639	0.005	0.005	0.000	0.000	0.000	0.000
502	A	502	PHE	0	-0.015	-0.017	29.920	-0.009	-0.009	0.000	0.000	0.000	0.000
503	A	503	PRO	0	0.024	0.001	31.730	0.005	0.005	0.000	0.000	0.000	0.000
504	A	504	VAL	0	-0.005	0.012	34.998	-0.002	-0.002	0.000	0.000	0.000	0.000

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