FMO DATABASE

FMODB ID: 2N12R

Calculation Name: 5N1A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N1A

Chain ID: A

ChEMBL ID:

UniProt ID: G0SCT7

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	715
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17658356.785748
FMO2-HF: Nuclear repulsion	17380505.651484
FMO2-HF: Total energy	-277851.134265
FMO2-MP2: Total energy	-278664.856832

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:-10:THR)

Summations of interaction energy for fragment #1(A:-10:THR)

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.
-4.316	0.747	0.857	-2.445	-3.475	-0.012

Interaction energy analysis for fragmet #1(A:-10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.021

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	-8	GLU	-1	-0.792	-0.873	3.870	1.256	3.221	-0.022	-0.921	-1.022	-0.001
4	A	-7	ASN	0	-0.008	-0.020	7.035	-0.271	-0.271	0.000	0.000	0.000	0.000
5	A	-6	LEU	0	-0.021	-0.001	10.660	0.023	0.023	0.000	0.000	0.000	0.000
6	A	-5	TYR	0	0.058	0.023	13.966	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	-4	PHE	0	0.000	-0.003	17.276	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	-3	GLN	0	-0.008	-0.013	20.638	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	-2	GLY	0	0.055	0.034	22.257	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	-1	ALA	0	-0.042	-0.023	20.184	0.002	0.002	0.000	0.000	0.000	0.000
11	A	0	HIS	0	0.036	0.020	14.893	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.045	-0.009	12.354	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	2	ASP	-1	-0.838	-0.897	10.451	0.344	0.344	0.000	0.000	0.000	0.000
14	A	3	ILE	0	-0.014	-0.012	6.677	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	4	HIS	1	0.845	0.892	4.675	-0.579	-0.493	-0.001	-0.027	-0.058	0.000
16	A	5	ARG	1	0.749	0.835	2.725	-1.425	-0.548	0.229	-0.342	-0.764	0.001
17	A	6	CYS	0	-0.059	-0.040	2.727	-3.669	-1.694	0.652	-1.142	-1.485	-0.012
18	A	7	ARG	1	0.888	0.915	5.244	0.374	0.374	0.000	0.000	0.000	0.000
19	A	8	PHE	0	-0.008	-0.016	5.455	0.069	0.069	0.000	0.000	0.000	0.000
20	A	9	VAL	0	0.028	0.021	8.537	0.061	0.061	0.000	0.000	0.000	0.000
21	A	10	ARG	1	0.890	0.957	9.171	0.306	0.306	0.000	0.000	0.000	0.000
22	A	11	TYR	0	0.066	0.034	13.650	0.015	0.015	0.000	0.000	0.000	0.000
23	A	12	PRO	0	0.026	0.029	16.538	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	13	ALA	0	0.007	0.007	19.457	0.006	0.006	0.000	0.000	0.000	0.000
25	A	14	SER	0	0.006	-0.012	20.969	0.000	0.000	0.000	0.000	0.000	0.000
26	A	15	ALA	0	0.031	0.014	24.784	0.003	0.003	0.000	0.000	0.000	0.000
27	A	16	ILE	0	-0.028	-0.004	27.375	0.002	0.002	0.000	0.000	0.000	0.000
28	A	17	ASN	0	-0.008	0.004	29.832	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	18	ALA	0	0.010	0.013	33.321	0.002	0.002	0.000	0.000	0.000	0.000
30	A	19	VAL	0	0.009	-0.002	33.088	0.000	0.000	0.000	0.000	0.000	0.000
31	A	20	ALA	0	0.009	0.009	35.723	0.001	0.001	0.000	0.000	0.000	0.000
32	A	21	PHE	0	0.010	0.001	36.160	0.000	0.000	0.000	0.000	0.000	0.000
33	A	22	THR	0	0.013	0.004	39.899	0.000	0.000	0.000	0.000	0.000	0.000
34	A	23	HIS	0	0.073	0.051	42.438	0.000	0.000	0.000	0.000	0.000	0.000
35	A	24	SER	0	0.029	0.017	42.958	0.000	0.000	0.000	0.000	0.000	0.000
36	A	25	ALA	0	0.012	0.006	44.257	0.000	0.000	0.000	0.000	0.000	0.000
37	A	26	LEU	0	-0.042	-0.013	44.828	0.000	0.000	0.000	0.000	0.000	0.000
38	A	27	PRO	0	0.035	0.019	48.094	0.000	0.000	0.000	0.000	0.000	0.000
39	A	28	VAL	0	0.055	0.038	50.235	0.001	0.001	0.000	0.000	0.000	0.000
40	A	29	VAL	0	-0.014	-0.001	49.860	0.000	0.000	0.000	0.000	0.000	0.000
41	A	30	SER	0	0.070	0.032	50.836	0.000	0.000	0.000	0.000	0.000	0.000
42	A	31	SER	0	0.047	-0.011	49.825	0.000	0.000	0.000	0.000	0.000	0.000
43	A	32	SER	0	0.024	0.027	51.362	0.000	0.000	0.000	0.000	0.000	0.000
44	A	33	LYS	1	0.957	0.979	53.226	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	34	LYS	1	0.957	0.984	46.511	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	35	TYR	0	0.011	0.004	48.885	0.000	0.000	0.000	0.000	0.000	0.000
47	A	36	LEU	0	0.011	0.001	50.458	0.000	0.000	0.000	0.000	0.000	0.000
48	A	37	GLN	0	0.030	-0.003	47.269	0.000	0.000	0.000	0.000	0.000	0.000
49	A	38	LYS	1	0.912	0.974	45.473	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	39	ASN	0	-0.021	-0.035	44.491	0.001	0.001	0.000	0.000	0.000	0.000
51	A	40	ILE	0	0.044	0.048	44.782	0.000	0.000	0.000	0.000	0.000	0.000
52	A	41	GLN	0	-0.013	0.003	40.615	0.000	0.000	0.000	0.000	0.000	0.000
53	A	42	VAL	0	0.010	0.013	39.582	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	43	ARG	1	0.758	0.845	35.868	0.001	0.001	0.000	0.000	0.000	0.000
55	A	44	LEU	0	-0.038	-0.004	32.875	0.000	0.000	0.000	0.000	0.000	0.000
56	A	45	ALA	0	0.011	0.017	34.758	0.000	0.000	0.000	0.000	0.000	0.000
57	A	46	ILE	0	0.006	-0.009	29.778	0.000	0.000	0.000	0.000	0.000	0.000
58	A	47	GLY	0	0.008	0.015	31.964	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	48	ARG	1	0.769	0.854	25.051	0.032	0.032	0.000	0.000	0.000	0.000
60	A	49	ALA	0	0.059	0.025	28.668	0.001	0.001	0.000	0.000	0.000	0.000
61	A	50	ASN	0	0.053	0.043	25.987	0.003	0.003	0.000	0.000	0.000	0.000
62	A	51	GLY	0	0.028	0.002	29.286	0.001	0.001	0.000	0.000	0.000	0.000
63	A	52	ASP	-1	-0.810	-0.875	27.035	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	53	ILE	0	0.006	-0.004	30.544	0.000	0.000	0.000	0.000	0.000	0.000
65	A	54	GLU	-1	-0.804	-0.846	27.274	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	55	ILE	0	-0.006	-0.006	31.078	0.001	0.001	0.000	0.000	0.000	0.000
67	A	56	TRP	0	0.012	-0.025	25.419	0.003	0.003	0.000	0.000	0.000	0.000
68	A	57	ASN	0	-0.018	-0.026	32.141	0.001	0.001	0.000	0.000	0.000	0.000
69	A	58	PRO	0	0.051	0.010	32.657	0.001	0.001	0.000	0.000	0.000	0.000
70	A	59	LEU	0	0.010	-0.002	32.253	0.001	0.001	0.000	0.000	0.000	0.000
71	A	60	ASN	0	-0.039	-0.026	34.528	0.001	0.001	0.000	0.000	0.000	0.000
72	A	61	GLY	0	0.035	0.028	33.344	0.001	0.001	0.000	0.000	0.000	0.000
73	A	62	GLY	0	-0.015	-0.009	30.193	0.001	0.001	0.000	0.000	0.000	0.000
74	A	63	TRP	0	-0.057	-0.034	28.946	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	64	TYR	0	0.042	0.018	26.774	0.001	0.001	0.000	0.000	0.000	0.000
76	A	65	GLN	0	0.025	0.007	24.904	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	66	GLU	-1	-0.801	-0.852	28.224	0.001	0.001	0.000	0.000	0.000	0.000
78	A	67	VAL	0	-0.005	-0.006	30.568	0.000	0.000	0.000	0.000	0.000	0.000
79	A	68	ILE	0	-0.002	0.000	25.481	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	69	ILE	0	-0.026	-0.003	30.028	0.001	0.001	0.000	0.000	0.000	0.000
81	A	70	PRO	0	-0.025	0.004	30.222	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	71	GLY	0	0.068	0.031	30.245	0.002	0.002	0.000	0.000	0.000	0.000
83	A	72	GLY	0	0.013	-0.017	30.820	0.002	0.002	0.000	0.000	0.000	0.000
84	A	73	LYS	1	0.836	0.899	29.916	0.033	0.033	0.000	0.000	0.000	0.000
85	A	74	ASP	-1	-0.823	-0.889	31.619	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.824	0.926	33.117	0.024	0.024	0.000	0.000	0.000	0.000
87	A	76	SER	0	-0.016	-0.036	32.602	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	77	VAL	0	-0.049	-0.020	33.706	0.002	0.002	0.000	0.000	0.000	0.000
89	A	78	ASP	-1	-0.871	-0.911	34.416	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	79	GLY	0	0.041	0.025	36.954	0.000	0.000	0.000	0.000	0.000	0.000
91	A	80	LEU	0	-0.036	-0.033	35.523	0.000	0.000	0.000	0.000	0.000	0.000
92	A	81	VAL	0	-0.011	0.000	39.983	0.000	0.000	0.000	0.000	0.000	0.000
93	A	82	TRP	0	0.019	-0.002	38.178	0.000	0.000	0.000	0.000	0.000	0.000
94	A	83	VAL	0	-0.027	-0.017	43.829	0.000	0.000	0.000	0.000	0.000	0.000
95	A	84	THR	0	-0.024	-0.009	45.798	0.000	0.000	0.000	0.000	0.000	0.000
96	A	85	ASP	-1	-0.858	-0.897	48.349	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	86	PRO	0	-0.019	-0.036	51.505	0.000	0.000	0.000	0.000	0.000	0.000
98	A	87	ASP	-1	-0.826	-0.896	51.459	0.000	0.000	0.000	0.000	0.000	0.000
99	A	88	GLU	-1	-0.954	-0.968	54.064	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	89	GLU	-1	-0.943	-0.974	56.805	0.002	0.002	0.000	0.000	0.000	0.000
101	A	90	MET	0	-0.038	-0.015	57.808	0.000	0.000	0.000	0.000	0.000	0.000
102	A	91	ALA	0	0.042	0.009	60.812	0.000	0.000	0.000	0.000	0.000	0.000
103	A	92	ASP	-1	-0.810	-0.884	61.405	0.003	0.003	0.000	0.000	0.000	0.000
104	A	93	GLY	0	0.019	0.023	61.803	0.000	0.000	0.000	0.000	0.000	0.000
105	A	94	LYS	1	0.729	0.845	56.904	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	95	ILE	0	0.017	0.007	53.506	0.000	0.000	0.000	0.000	0.000	0.000
107	A	96	ILE	0	-0.015	0.004	52.645	0.000	0.000	0.000	0.000	0.000	0.000
108	A	97	HIS	0	-0.070	-0.048	48.396	0.000	0.000	0.000	0.000	0.000	0.000
109	A	98	GLY	0	0.081	0.049	50.238	0.000	0.000	0.000	0.000	0.000	0.000
110	A	99	LYS	1	0.766	0.885	47.566	0.001	0.001	0.000	0.000	0.000	0.000
111	A	100	SER	0	-0.041	-0.042	44.118	0.000	0.000	0.000	0.000	0.000	0.000
112	A	101	ARG	1	0.771	0.845	44.517	0.006	0.006	0.000	0.000	0.000	0.000
113	A	102	LEU	0	-0.001	-0.003	37.930	0.000	0.000	0.000	0.000	0.000	0.000
114	A	103	PHE	0	0.033	0.009	42.633	0.000	0.000	0.000	0.000	0.000	0.000
115	A	104	SER	0	0.006	0.002	38.960	0.000	0.000	0.000	0.000	0.000	0.000
116	A	105	ILE	0	0.012	0.019	40.466	0.001	0.001	0.000	0.000	0.000	0.000
117	A	106	GLY	0	0.084	0.016	38.360	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	107	TYR	0	-0.083	-0.050	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	108	THR	0	0.062	0.032	40.436	0.000	0.000	0.000	0.000	0.000	0.000
120	A	109	THR	0	-0.024	-0.005	43.171	0.000	0.000	0.000	0.000	0.000	0.000
121	A	110	THR	0	-0.008	-0.011	43.870	0.001	0.001	0.000	0.000	0.000	0.000
122	A	111	ILE	0	-0.023	0.008	44.172	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	112	THR	0	-0.040	-0.032	40.675	0.000	0.000	0.000	0.000	0.000	0.000
124	A	113	GLU	-1	-0.793	-0.866	43.359	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	114	TRP	0	-0.013	-0.029	37.162	0.000	0.000	0.000	0.000	0.000	0.000
126	A	115	ASP	-1	-0.797	-0.898	41.250	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	116	LEU	0	0.031	0.000	37.999	0.000	0.000	0.000	0.000	0.000	0.000
128	A	117	GLU	-1	-0.856	-0.908	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	118	LYS	1	0.788	0.891	39.819	0.005	0.005	0.000	0.000	0.000	0.000
130	A	119	ALA	0	-0.039	-0.014	34.709	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	120	ARG	1	0.845	0.926	36.001	0.007	0.007	0.000	0.000	0.000	0.000
132	A	121	ALA	0	0.025	0.010	38.470	0.000	0.000	0.000	0.000	0.000	0.000
133	A	122	LYS	1	0.817	0.898	40.935	0.006	0.006	0.000	0.000	0.000	0.000
134	A	123	LYS	1	0.820	0.888	44.463	0.008	0.008	0.000	0.000	0.000	0.000
135	A	124	HIS	0	0.048	0.035	40.805	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	125	ALA	0	-0.009	-0.001	46.133	0.001	0.001	0.000	0.000	0.000	0.000
137	A	126	SER	0	0.023	0.019	47.958	0.000	0.000	0.000	0.000	0.000	0.000
138	A	127	GLY	0	0.063	0.023	49.888	0.001	0.001	0.000	0.000	0.000	0.000
139	A	128	GLN	0	-0.036	-0.008	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	129	HIS	0	-0.052	-0.024	49.347	0.001	0.001	0.000	0.000	0.000	0.000
141	A	130	GLY	0	0.074	0.045	49.897	0.000	0.000	0.000	0.000	0.000	0.000
142	A	131	GLU	-1	-0.893	-0.954	43.879	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	132	ILE	0	-0.046	-0.026	45.275	0.000	0.000	0.000	0.000	0.000	0.000
144	A	133	TRP	0	-0.012	-0.021	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	134	CYS	0	-0.067	-0.008	43.694	0.000	0.000	0.000	0.000	0.000	0.000
146	A	135	PHE	0	0.013	-0.010	42.433	0.001	0.001	0.000	0.000	0.000	0.000
147	A	136	GLY	0	0.023	0.018	45.906	0.000	0.000	0.000	0.000	0.000	0.000
148	A	137	VAL	0	-0.020	-0.005	48.028	0.000	0.000	0.000	0.000	0.000	0.000
149	A	138	GLN	0	-0.015	-0.005	50.334	0.000	0.000	0.000	0.000	0.000	0.000
150	A	139	PRO	0	-0.006	0.009	53.234	0.000	0.000	0.000	0.000	0.000	0.000
151	A	140	LEU	0	0.026	0.003	54.300	0.000	0.000	0.000	0.000	0.000	0.000
152	A	141	PRO	0	-0.039	-0.007	57.008	0.000	0.000	0.000	0.000	0.000	0.000
153	A	142	HIS	0	0.058	0.028	60.555	0.000	0.000	0.000	0.000	0.000	0.000
154	A	143	LYS	1	0.863	0.918	63.323	0.004	0.004	0.000	0.000	0.000	0.000
155	A	144	ALA	0	0.031	0.023	65.820	0.000	0.000	0.000	0.000	0.000	0.000
156	A	145	ASN	0	0.007	-0.008	66.435	0.000	0.000	0.000	0.000	0.000	0.000
157	A	146	ALA	0	0.032	0.038	66.420	0.000	0.000	0.000	0.000	0.000	0.000
158	A	147	ALA	0	0.029	0.009	63.282	0.000	0.000	0.000	0.000	0.000	0.000
159	A	148	ALA	0	-0.021	-0.021	60.550	0.000	0.000	0.000	0.000	0.000	0.000
160	A	149	ALA	0	0.018	0.010	57.415	0.000	0.000	0.000	0.000	0.000	0.000
161	A	150	GLN	0	0.068	0.022	56.749	0.000	0.000	0.000	0.000	0.000	0.000
162	A	151	ASN	0	-0.046	-0.039	58.344	0.000	0.000	0.000	0.000	0.000	0.000
163	A	152	ARG	1	0.841	0.924	51.653	0.005	0.005	0.000	0.000	0.000	0.000
164	A	153	LYS	1	0.845	0.928	54.515	0.006	0.006	0.000	0.000	0.000	0.000
165	A	154	LEU	0	-0.020	-0.008	48.054	0.000	0.000	0.000	0.000	0.000	0.000
166	A	155	VAL	0	0.001	-0.002	51.146	0.000	0.000	0.000	0.000	0.000	0.000
167	A	156	ALA	0	0.016	0.001	48.630	0.000	0.000	0.000	0.000	0.000	0.000
168	A	157	GLY	0	0.032	0.018	48.833	0.001	0.001	0.000	0.000	0.000	0.000
169	A	158	THR	0	-0.028	-0.036	48.127	0.000	0.000	0.000	0.000	0.000	0.000
170	A	159	VAL	0	0.018	0.007	46.063	0.000	0.000	0.000	0.000	0.000	0.000
171	A	160	ASP	-1	-0.790	-0.884	48.154	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	161	GLY	0	0.043	0.023	51.419	0.001	0.001	0.000	0.000	0.000	0.000
173	A	162	ASN	0	-0.059	-0.037	52.985	0.001	0.001	0.000	0.000	0.000	0.000
174	A	163	LEU	0	0.020	0.023	52.967	0.000	0.000	0.000	0.000	0.000	0.000
175	A	164	VAL	0	-0.060	-0.038	51.886	0.000	0.000	0.000	0.000	0.000	0.000
176	A	165	LEU	0	0.018	0.019	53.250	0.000	0.000	0.000	0.000	0.000	0.000
177	A	166	TYR	0	0.011	-0.029	50.211	0.000	0.000	0.000	0.000	0.000	0.000
178	A	167	SER	0	-0.061	-0.071	53.600	0.000	0.000	0.000	0.000	0.000	0.000
179	A	168	ILE	0	-0.003	-0.005	49.886	0.000	0.000	0.000	0.000	0.000	0.000
180	A	169	GLU	-1	-0.736	-0.812	53.150	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	170	ASP	-1	-0.821	-0.924	55.479	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	171	GLY	0	-0.047	-0.007	52.414	0.000	0.000	0.000	0.000	0.000	0.000
183	A	172	ASP	-1	-0.807	-0.875	51.338	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	173	LEU	0	-0.019	-0.011	47.023	0.000	0.000	0.000	0.000	0.000	0.000
185	A	174	LYS	1	0.823	0.914	51.143	0.006	0.006	0.000	0.000	0.000	0.000
186	A	175	PHE	0	0.024	0.017	53.017	0.000	0.000	0.000	0.000	0.000	0.000
187	A	176	GLN	0	-0.002	-0.004	54.280	0.001	0.001	0.000	0.000	0.000	0.000
188	A	177	LYS	1	0.912	0.958	57.253	0.008	0.008	0.000	0.000	0.000	0.000
189	A	178	THR	0	0.012	0.011	57.192	0.000	0.000	0.000	0.000	0.000	0.000
190	A	179	LEU	0	-0.062	-0.028	56.566	0.000	0.000	0.000	0.000	0.000	0.000
191	A	180	THR	0	0.020	0.005	57.518	0.000	0.000	0.000	0.000	0.000	0.000
192	A	181	ARG	1	0.894	0.931	56.459	0.010	0.010	0.000	0.000	0.000	0.000
193	A	182	THR	0	-0.013	0.025	55.260	0.000	0.000	0.000	0.000	0.000	0.000
194	A	183	PRO	0	0.033	0.020	58.368	0.000	0.000	0.000	0.000	0.000	0.000
195	A	184	SER	0	0.000	0.008	56.728	0.000	0.000	0.000	0.000	0.000	0.000
196	A	185	LYS	1	1.016	1.007	54.506	0.012	0.012	0.000	0.000	0.000	0.000
197	A	186	LYS	1	0.972	0.980	51.537	0.016	0.016	0.000	0.000	0.000	0.000
198	A	187	THR	0	-0.078	-0.038	50.821	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	188	LYS	1	0.883	0.963	45.699	0.019	0.019	0.000	0.000	0.000	0.000
200	A	189	PHE	0	-0.026	-0.019	49.433	0.000	0.000	0.000	0.000	0.000	0.000
201	A	190	VAL	0	-0.019	-0.016	44.505	0.000	0.000	0.000	0.000	0.000	0.000
202	A	191	SER	0	-0.034	-0.018	44.458	0.000	0.000	0.000	0.000	0.000	0.000
203	A	192	ILE	0	0.005	0.000	46.405	0.000	0.000	0.000	0.000	0.000	0.000
204	A	193	ALA	0	-0.011	-0.001	47.790	0.000	0.000	0.000	0.000	0.000	0.000
205	A	194	PHE	0	0.000	-0.003	50.315	0.000	0.000	0.000	0.000	0.000	0.000
206	A	195	GLN	0	0.027	0.031	53.450	0.000	0.000	0.000	0.000	0.000	0.000
207	A	196	SER	0	-0.019	-0.016	55.924	0.001	0.001	0.000	0.000	0.000	0.000
208	A	197	HIS	0	-0.017	-0.018	57.322	0.000	0.000	0.000	0.000	0.000	0.000
209	A	198	ASN	0	0.031	0.007	58.663	0.000	0.000	0.000	0.000	0.000	0.000
210	A	199	ILE	0	0.004	0.027	58.315	0.000	0.000	0.000	0.000	0.000	0.000
211	A	200	VAL	0	-0.009	0.002	53.235	0.000	0.000	0.000	0.000	0.000	0.000
212	A	201	ILE	0	0.009	0.005	52.783	0.000	0.000	0.000	0.000	0.000	0.000
213	A	202	VAL	0	0.016	-0.009	50.968	0.000	0.000	0.000	0.000	0.000	0.000
214	A	203	GLY	0	0.039	0.034	49.080	0.000	0.000	0.000	0.000	0.000	0.000
215	A	204	CYS	0	-0.027	-0.009	49.371	0.000	0.000	0.000	0.000	0.000	0.000
216	A	205	SER	0	0.024	0.000	47.419	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	206	ASN	0	0.026	0.021	48.900	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	207	SER	0	-0.012	-0.022	51.048	0.000	0.000	0.000	0.000	0.000	0.000
219	A	208	THR	0	-0.024	-0.022	52.554	0.001	0.001	0.000	0.000	0.000	0.000
220	A	209	ILE	0	0.024	0.012	51.238	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	210	CYS	0	-0.061	-0.009	53.891	0.001	0.001	0.000	0.000	0.000	0.000
222	A	211	ALA	0	0.041	0.019	55.548	0.000	0.000	0.000	0.000	0.000	0.000
223	A	212	TYR	0	0.024	-0.002	56.296	0.000	0.000	0.000	0.000	0.000	0.000
224	A	213	ASP	-1	-0.724	-0.820	59.376	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	214	VAL	0	-0.031	-0.027	57.152	0.000	0.000	0.000	0.000	0.000	0.000
226	A	215	ARG	1	0.840	0.919	59.799	0.005	0.005	0.000	0.000	0.000	0.000
227	A	216	THR	0	-0.014	-0.036	63.028	0.000	0.000	0.000	0.000	0.000	0.000
228	A	217	GLY	0	0.044	0.026	60.964	0.000	0.000	0.000	0.000	0.000	0.000
229	A	218	THR	0	-0.016	-0.021	61.942	0.000	0.000	0.000	0.000	0.000	0.000
230	A	219	MET	0	-0.022	-0.005	60.013	0.000	0.000	0.000	0.000	0.000	0.000
231	A	220	LEU	0	-0.018	-0.006	61.934	0.000	0.000	0.000	0.000	0.000	0.000
232	A	221	ARG	1	0.867	0.929	60.844	0.007	0.007	0.000	0.000	0.000	0.000
233	A	222	GLN	0	-0.005	-0.019	58.114	0.000	0.000	0.000	0.000	0.000	0.000
234	A	223	MET	0	-0.019	0.019	56.136	0.000	0.000	0.000	0.000	0.000	0.000
235	A	224	THR	0	0.013	-0.004	56.356	0.000	0.000	0.000	0.000	0.000	0.000
236	A	225	LEU	0	0.023	0.012	50.396	0.000	0.000	0.000	0.000	0.000	0.000
237	A	226	GLY	0	-0.037	-0.020	53.489	0.000	0.000	0.000	0.000	0.000	0.000
238	A	227	THR	0	0.007	-0.027	54.309	0.000	0.000	0.000	0.000	0.000	0.000
239	A	228	ASP	-1	-0.849	-0.885	56.548	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	229	LEU	0	0.005	-0.005	54.549	0.000	0.000	0.000	0.000	0.000	0.000
241	A	230	THR	0	-0.020	-0.009	49.955	0.000	0.000	0.000	0.000	0.000	0.000
242	A	231	GLY	0	0.037	-0.003	49.554	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	232	GLY	0	-0.017	0.002	50.580	0.000	0.000	0.000	0.000	0.000	0.000
244	A	233	SER	0	0.038	0.028	49.895	0.000	0.000	0.000	0.000	0.000	0.000
245	A	234	LYS	1	0.972	0.992	52.777	0.015	0.015	0.000	0.000	0.000	0.000
246	A	235	ASN	0	-0.025	-0.009	48.865	0.000	0.000	0.000	0.000	0.000	0.000
247	A	236	ILE	0	0.001	0.019	47.712	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	237	ILE	0	0.005	0.005	43.696	0.001	0.001	0.000	0.000	0.000	0.000
249	A	238	VAL	0	0.008	0.006	45.360	0.000	0.000	0.000	0.000	0.000	0.000
250	A	239	TRP	0	0.009	-0.009	41.323	0.001	0.001	0.000	0.000	0.000	0.000
251	A	240	ALA	0	-0.012	0.004	42.404	0.000	0.000	0.000	0.000	0.000	0.000
252	A	241	VAL	0	0.033	0.010	44.459	0.000	0.000	0.000	0.000	0.000	0.000
253	A	242	LYS	1	0.870	0.934	42.904	0.011	0.011	0.000	0.000	0.000	0.000
254	A	243	CYS	0	0.012	0.013	48.624	0.000	0.000	0.000	0.000	0.000	0.000
255	A	244	LEU	0	0.021	0.024	50.387	0.000	0.000	0.000	0.000	0.000	0.000
256	A	245	PRO	0	0.024	0.002	51.454	0.000	0.000	0.000	0.000	0.000	0.000
257	A	246	ASN	0	-0.013	-0.009	54.398	0.000	0.000	0.000	0.000	0.000	0.000
258	A	247	GLY	0	0.031	0.013	56.205	0.000	0.000	0.000	0.000	0.000	0.000
259	A	248	ASP	-1	-0.795	-0.850	55.433	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	249	ILE	0	-0.012	-0.008	52.361	0.000	0.000	0.000	0.000	0.000	0.000
261	A	250	VAL	0	0.006	0.007	47.584	0.000	0.000	0.000	0.000	0.000	0.000
262	A	251	SER	0	0.041	0.008	47.790	0.000	0.000	0.000	0.000	0.000	0.000
263	A	252	GLY	0	-0.010	-0.007	44.595	0.000	0.000	0.000	0.000	0.000	0.000
264	A	253	ASP	-1	-0.794	-0.868	44.932	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	254	SER	0	0.075	0.026	42.650	0.000	0.000	0.000	0.000	0.000	0.000
266	A	255	THR	0	-0.082	-0.056	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	256	GLY	0	0.008	0.020	42.291	0.000	0.000	0.000	0.000	0.000	0.000
268	A	257	GLN	0	0.004	-0.013	43.062	0.002	0.002	0.000	0.000	0.000	0.000
269	A	258	VAL	0	-0.015	-0.015	43.947	0.000	0.000	0.000	0.000	0.000	0.000
270	A	259	CYS	0	-0.053	-0.022	46.876	0.000	0.000	0.000	0.000	0.000	0.000
271	A	260	ILE	0	0.008	0.001	50.112	0.000	0.000	0.000	0.000	0.000	0.000
272	A	261	TRP	0	-0.012	-0.026	51.860	0.000	0.000	0.000	0.000	0.000	0.000
273	A	262	ASP	-1	-0.726	-0.828	56.145	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	263	GLY	0	-0.028	-0.028	58.771	0.000	0.000	0.000	0.000	0.000	0.000
275	A	264	LYS	1	0.811	0.898	59.341	0.006	0.006	0.000	0.000	0.000	0.000
276	A	265	THR	0	-0.018	-0.033	62.683	0.000	0.000	0.000	0.000	0.000	0.000
277	A	266	TYR	0	-0.091	-0.073	58.653	0.000	0.000	0.000	0.000	0.000	0.000
278	A	267	THR	0	0.015	-0.004	60.138	0.000	0.000	0.000	0.000	0.000	0.000
279	A	268	GLN	0	0.023	-0.003	55.403	0.000	0.000	0.000	0.000	0.000	0.000
280	A	269	ALA	0	0.030	0.031	56.989	0.000	0.000	0.000	0.000	0.000	0.000
281	A	270	GLN	0	-0.031	-0.031	52.190	0.001	0.001	0.000	0.000	0.000	0.000
282	A	271	ARG	1	0.843	0.912	51.245	0.012	0.012	0.000	0.000	0.000	0.000
283	A	272	ILE	0	-0.007	0.000	46.795	0.000	0.000	0.000	0.000	0.000	0.000
284	A	273	GLN	0	-0.006	0.003	43.808	0.000	0.000	0.000	0.000	0.000	0.000
285	A	274	SER	0	-0.033	-0.021	42.865	0.000	0.000	0.000	0.000	0.000	0.000
286	A	275	HIS	1	0.767	0.869	37.523	0.019	0.019	0.000	0.000	0.000	0.000
287	A	276	THR	0	0.013	0.000	37.220	0.001	0.001	0.000	0.000	0.000	0.000
288	A	277	GLN	0	-0.011	-0.006	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	278	ASP	-1	-0.788	-0.890	38.614	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	279	VAL	0	-0.060	-0.017	38.585	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	280	LEU	0	-0.040	-0.020	35.061	0.000	0.000	0.000	0.000	0.000	0.000
292	A	281	CYS	0	-0.070	-0.002	36.676	0.001	0.001	0.000	0.000	0.000	0.000
293	A	282	LEU	0	0.047	0.012	39.758	0.000	0.000	0.000	0.000	0.000	0.000
294	A	283	SER	0	-0.027	-0.020	40.452	0.000	0.000	0.000	0.000	0.000	0.000
295	A	284	VAL	0	-0.002	-0.003	42.439	0.000	0.000	0.000	0.000	0.000	0.000
296	A	285	SER	0	-0.045	-0.023	44.884	0.000	0.000	0.000	0.000	0.000	0.000
297	A	286	ALA	0	0.003	-0.014	45.787	0.000	0.000	0.000	0.000	0.000	0.000
298	A	287	ASP	-1	-0.807	-0.841	48.217	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	288	GLY	0	-0.017	-0.006	49.512	0.000	0.000	0.000	0.000	0.000	0.000
300	A	289	SER	0	-0.047	-0.053	48.575	0.000	0.000	0.000	0.000	0.000	0.000
301	A	290	LYS	1	0.841	0.896	43.817	0.002	0.002	0.000	0.000	0.000	0.000
302	A	291	ILE	0	0.000	0.012	44.775	0.000	0.000	0.000	0.000	0.000	0.000
303	A	292	ILE	0	-0.034	-0.019	38.504	0.000	0.000	0.000	0.000	0.000	0.000
304	A	293	SER	0	0.046	0.035	40.187	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	294	GLY	0	0.041	-0.002	36.509	0.000	0.000	0.000	0.000	0.000	0.000
306	A	295	GLY	0	0.080	0.029	35.611	0.001	0.001	0.000	0.000	0.000	0.000
307	A	296	MET	0	0.017	0.010	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	297	ASP	-1	-0.761	-0.852	33.004	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	298	ARG	1	0.863	0.922	25.942	0.045	0.045	0.000	0.000	0.000	0.000
310	A	299	ARG	1	0.794	0.905	31.623	0.024	0.024	0.000	0.000	0.000	0.000
311	A	300	THR	0	0.032	0.001	33.932	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	301	ALA	0	-0.054	-0.030	36.060	0.001	0.001	0.000	0.000	0.000	0.000
313	A	302	VAL	0	0.013	0.010	39.266	0.000	0.000	0.000	0.000	0.000	0.000
314	A	303	TYR	0	0.008	-0.001	41.983	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	304	GLU	-1	-0.813	-0.898	45.820	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	305	PRO	0	0.001	0.002	48.513	0.000	0.000	0.000	0.000	0.000	0.000
317	A	306	MET	0	-0.032	-0.011	52.409	0.000	0.000	0.000	0.000	0.000	0.000
318	A	307	ALA	0	0.036	0.010	53.900	0.000	0.000	0.000	0.000	0.000	0.000
319	A	308	GLY	0	0.007	0.014	55.980	0.000	0.000	0.000	0.000	0.000	0.000
320	A	309	GLN	0	0.028	0.013	57.329	0.000	0.000	0.000	0.000	0.000	0.000
321	A	310	SER	0	0.044	0.015	57.547	0.000	0.000	0.000	0.000	0.000	0.000
322	A	311	GLY	0	0.012	0.008	57.294	0.000	0.000	0.000	0.000	0.000	0.000
323	A	312	ARG	1	0.854	0.933	55.059	0.007	0.007	0.000	0.000	0.000	0.000
324	A	313	TRP	0	0.029	0.015	48.316	0.000	0.000	0.000	0.000	0.000	0.000
325	A	314	SER	0	0.015	0.023	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	315	LYS	1	0.836	0.896	41.265	0.015	0.015	0.000	0.000	0.000	0.000
327	A	316	VAL	0	-0.002	0.015	43.220	0.000	0.000	0.000	0.000	0.000	0.000
328	A	317	PHE	0	0.001	-0.011	36.301	0.000	0.000	0.000	0.000	0.000	0.000
329	A	318	HIS	0	0.042	0.017	36.940	0.000	0.000	0.000	0.000	0.000	0.000
330	A	319	ARG	1	0.800	0.865	29.209	0.005	0.005	0.000	0.000	0.000	0.000
331	A	320	ARG	1	0.892	0.946	25.195	0.033	0.033	0.000	0.000	0.000	0.000
332	A	321	TYR	0	-0.012	-0.008	28.959	0.002	0.002	0.000	0.000	0.000	0.000
333	A	322	HIS	0	0.079	0.056	27.101	0.003	0.003	0.000	0.000	0.000	0.000
334	A	323	GLN	0	-0.014	-0.007	21.006	0.001	0.001	0.000	0.000	0.000	0.000
335	A	324	HIS	0	-0.004	-0.013	22.114	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	325	ASP	-1	-0.792	-0.875	27.376	-0.035	-0.035	0.000	0.000	0.000	0.000
337	A	326	VAL	0	-0.041	-0.015	30.619	0.000	0.000	0.000	0.000	0.000	0.000
338	A	327	LYS	1	0.910	0.957	31.082	0.035	0.035	0.000	0.000	0.000	0.000
339	A	328	ALA	0	0.027	0.008	33.903	0.001	0.001	0.000	0.000	0.000	0.000
340	A	329	MET	0	-0.030	-0.031	34.613	0.000	0.000	0.000	0.000	0.000	0.000
341	A	330	ALA	0	-0.032	0.008	36.859	0.000	0.000	0.000	0.000	0.000	0.000
342	A	331	SER	0	0.011	-0.008	37.973	0.000	0.000	0.000	0.000	0.000	0.000
343	A	332	PHE	0	-0.022	-0.005	38.768	0.000	0.000	0.000	0.000	0.000	0.000
344	A	333	GLU	-1	-0.804	-0.872	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	334	GLY	0	0.073	0.026	42.913	0.000	0.000	0.000	0.000	0.000	0.000
346	A	335	LYS	1	0.820	0.897	42.413	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	336	GLY	0	0.010	0.013	42.902	0.001	0.001	0.000	0.000	0.000	0.000
348	A	337	MET	0	-0.055	0.008	35.425	0.000	0.000	0.000	0.000	0.000	0.000
349	A	338	SER	0	-0.011	-0.048	39.778	0.000	0.000	0.000	0.000	0.000	0.000
350	A	339	VAL	0	-0.046	-0.014	35.991	0.001	0.001	0.000	0.000	0.000	0.000
351	A	340	VAL	0	0.042	0.017	36.663	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	341	VAL	0	-0.034	-0.016	31.950	0.001	0.001	0.000	0.000	0.000	0.000
353	A	342	SER	0	0.006	-0.020	31.740	0.000	0.000	0.000	0.000	0.000	0.000
354	A	343	GLY	0	0.021	-0.009	29.679	0.001	0.001	0.000	0.000	0.000	0.000
355	A	344	GLY	0	0.080	0.040	28.575	0.001	0.001	0.000	0.000	0.000	0.000
356	A	345	SER	0	-0.020	-0.053	26.570	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	346	ASP	-1	-0.848	-0.896	23.324	-0.040	-0.040	0.000	0.000	0.000	0.000
358	A	347	ALA	0	-0.035	-0.013	22.356	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	348	SER	0	0.026	0.013	22.826	0.003	0.003	0.000	0.000	0.000	0.000
360	A	349	PRO	0	0.020	0.014	24.796	0.001	0.001	0.000	0.000	0.000	0.000
361	A	350	ILE	0	-0.043	-0.015	26.741	0.003	0.003	0.000	0.000	0.000	0.000
362	A	351	VAL	0	-0.005	0.005	29.219	0.000	0.000	0.000	0.000	0.000	0.000
363	A	352	LEU	0	0.014	-0.003	31.774	0.002	0.002	0.000	0.000	0.000	0.000
364	A	353	PRO	0	0.007	0.007	34.269	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	354	LEU	0	0.032	-0.003	37.215	0.000	0.000	0.000	0.000	0.000	0.000
366	A	355	ARG	1	0.882	0.933	40.616	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	356	ALA	0	-0.005	0.000	38.160	0.001	0.001	0.000	0.000	0.000	0.000
368	A	357	LEU	0	0.009	0.019	37.444	0.000	0.000	0.000	0.000	0.000	0.000
369	A	358	GLY	0	0.027	0.016	35.207	0.000	0.000	0.000	0.000	0.000	0.000
370	A	359	LYS	1	0.876	0.924	35.531	0.000	0.000	0.000	0.000	0.000	0.000
371	A	360	GLU	-1	-0.726	-0.831	30.398	0.003	0.003	0.000	0.000	0.000	0.000
372	A	361	PHE	0	-0.017	0.007	30.691	0.002	0.002	0.000	0.000	0.000	0.000
373	A	362	HIS	0	-0.040	-0.006	27.843	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	363	ARG	1	0.891	0.946	25.139	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	364	THR	0	0.023	0.014	23.323	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	365	LEU	0	-0.061	-0.025	24.805	0.005	0.005	0.000	0.000	0.000	0.000
377	A	366	PRO	0	-0.018	-0.023	20.591	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	367	HIS	0	0.010	0.012	16.322	0.008	0.008	0.000	0.000	0.000	0.000
379	A	368	LEU	0	-0.064	-0.029	15.243	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	369	PRO	0	-0.008	0.005	19.331	0.008	0.008	0.000	0.000	0.000	0.000
381	A	370	GLN	0	0.023	0.002	20.497	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	371	HIS	0	-0.005	-0.010	21.817	0.006	0.006	0.000	0.000	0.000	0.000
383	A	372	PRO	0	0.055	0.010	17.481	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	373	THR	0	-0.053	-0.015	17.651	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	374	VAL	0	-0.017	0.001	13.240	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	375	LEU	0	-0.002	0.002	16.481	0.012	0.012	0.000	0.000	0.000	0.000
387	A	376	SER	0	-0.017	-0.035	14.641	-0.018	-0.018	0.000	0.000	0.000	0.000
388	A	377	ALA	0	0.011	0.024	16.403	0.002	0.002	0.000	0.000	0.000	0.000
389	A	378	PRO	0	-0.013	-0.007	16.423	0.008	0.008	0.000	0.000	0.000	0.000
390	A	379	LYS	1	0.881	0.928	16.769	-0.037	-0.037	0.000	0.000	0.000	0.000
391	A	380	ALA	0	0.006	0.025	18.388	0.008	0.008	0.000	0.000	0.000	0.000
392	A	381	ARG	1	0.759	0.831	10.893	-0.220	-0.220	0.000	0.000	0.000	0.000
393	A	382	TYR	0	-0.019	-0.008	13.023	0.002	0.002	0.000	0.000	0.000	0.000
394	A	383	ILE	0	-0.010	-0.015	9.463	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	384	LEU	0	-0.016	0.000	13.643	0.000	0.000	0.000	0.000	0.000	0.000
396	A	385	SER	0	-0.004	-0.025	15.490	-0.010	-0.010	0.000	0.000	0.000	0.000
397	A	386	TRP	0	0.032	0.011	17.381	0.004	0.004	0.000	0.000	0.000	0.000
398	A	387	TRP	0	0.000	-0.024	15.296	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	388	GLU	-1	-0.884	-0.943	21.881	-0.052	-0.052	0.000	0.000	0.000	0.000
400	A	389	ASN	0	-0.024	-0.029	25.242	0.003	0.003	0.000	0.000	0.000	0.000
401	A	390	GLU	-1	-0.761	-0.828	20.903	-0.066	-0.066	0.000	0.000	0.000	0.000
402	A	391	ILE	0	0.029	0.006	20.081	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	392	ARG	1	0.764	0.862	16.355	0.086	0.086	0.000	0.000	0.000	0.000
404	A	393	ILE	0	0.045	0.021	16.183	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	394	TRP	0	-0.022	-0.021	11.322	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	395	HIS	0	-0.006	0.001	12.489	0.017	0.017	0.000	0.000	0.000	0.000
407	A	396	LEU	0	-0.025	-0.011	7.414	0.007	0.007	0.000	0.000	0.000	0.000
408	A	397	LEU	0	0.005	0.011	9.959	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	398	ASN	0	0.041	0.029	10.849	0.073	0.073	0.000	0.000	0.000	0.000
410	A	415	LYS	1	1.016	0.999	8.263	-0.160	-0.160	0.000	0.000	0.000	0.000
411	A	416	ASN	0	0.073	0.038	3.991	-0.180	-0.020	-0.001	-0.013	-0.146	0.000
412	A	417	ARG	1	0.883	0.933	4.870	-0.364	-0.364	0.000	0.000	0.000	0.000
413	A	418	LYS	1	0.907	0.960	9.181	-0.051	-0.051	0.000	0.000	0.000	0.000
414	A	419	PHE	0	-0.017	-0.006	12.584	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	420	LEU	0	0.016	-0.002	14.405	0.011	0.011	0.000	0.000	0.000	0.000
416	A	421	ALA	0	0.042	0.022	17.717	0.003	0.003	0.000	0.000	0.000	0.000
417	A	422	GLN	0	-0.028	-0.020	19.214	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	423	VAL	0	0.005	0.004	21.461	0.003	0.003	0.000	0.000	0.000	0.000
419	A	424	LEU	0	0.002	-0.002	24.301	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	425	ILE	0	-0.007	0.002	26.264	0.004	0.004	0.000	0.000	0.000	0.000
421	A	426	LYS	1	0.946	0.968	28.686	0.024	0.024	0.000	0.000	0.000	0.000
422	A	427	GLY	0	0.066	0.027	31.846	0.002	0.002	0.000	0.000	0.000	0.000
423	A	428	ALA	0	0.012	0.021	33.336	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	429	SER	0	-0.071	-0.054	32.691	0.000	0.000	0.000	0.000	0.000	0.000
425	A	430	HIS	0	-0.054	-0.006	27.325	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	431	ILE	0	-0.038	-0.011	24.548	0.003	0.003	0.000	0.000	0.000	0.000
427	A	432	THR	0	-0.026	-0.023	26.648	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	433	SER	0	-0.049	-0.026	25.903	0.001	0.001	0.000	0.000	0.000	0.000
429	A	434	ALA	0	-0.013	-0.001	23.126	0.000	0.000	0.000	0.000	0.000	0.000
430	A	435	SER	0	-0.014	-0.016	23.435	0.001	0.001	0.000	0.000	0.000	0.000
431	A	436	ILE	0	-0.012	-0.009	19.890	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	437	SER	0	0.013	0.001	23.378	0.000	0.000	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.824	-0.939	21.485	0.035	0.035	0.000	0.000	0.000	0.000
434	A	439	ASP	-1	-0.753	-0.821	20.873	0.031	0.031	0.000	0.000	0.000	0.000
435	A	440	GLY	0	-0.010	-0.015	20.962	0.002	0.002	0.000	0.000	0.000	0.000
436	A	441	THR	0	-0.026	-0.033	21.801	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.010	0.005	25.290	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	443	LEU	0	-0.001	0.004	22.530	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	444	ALA	0	0.014	0.002	25.771	0.000	0.000	0.000	0.000	0.000	0.000
440	A	445	ALA	0	-0.004	-0.010	26.309	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	446	SER	0	-0.017	-0.008	28.032	0.002	0.002	0.000	0.000	0.000	0.000
442	A	447	THR	0	0.053	0.036	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	448	PRO	0	0.077	0.024	32.350	0.002	0.002	0.000	0.000	0.000	0.000
444	A	449	THR	0	-0.039	-0.030	35.584	0.001	0.001	0.000	0.000	0.000	0.000
445	A	450	ASP	-1	-0.876	-0.906	34.165	-0.010	-0.010	0.000	0.000	0.000	0.000
446	A	451	VAL	0	0.016	0.007	32.285	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.822	0.906	30.666	0.010	0.010	0.000	0.000	0.000	0.000
448	A	453	VAL	0	0.070	0.021	30.051	0.000	0.000	0.000	0.000	0.000	0.000
449	A	454	PHE	0	-0.050	-0.026	27.254	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	455	HIS	0	0.018	0.001	28.210	0.000	0.000	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.049	-0.027	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	457	ASP	-1	-0.765	-0.892	25.583	0.026	0.026	0.000	0.000	0.000	0.000
453	A	458	PRO	0	-0.043	-0.031	21.201	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	459	ALA	0	0.023	0.011	22.837	0.003	0.003	0.000	0.000	0.000	0.000
455	A	460	ALA	0	0.010	0.026	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	461	ALA	0	-0.025	-0.016	24.216	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	462	GLN	0	-0.030	-0.025	24.630	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	463	ARG	1	0.988	0.972	24.974	0.008	0.008	0.000	0.000	0.000	0.000
459	A	464	ASN	0	0.022	0.022	23.111	0.002	0.002	0.000	0.000	0.000	0.000
460	A	465	GLY	0	0.013	0.013	20.596	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	466	GLN	0	-0.040	-0.024	19.572	0.008	0.008	0.000	0.000	0.000	0.000
462	A	467	LEU	0	0.019	0.014	20.579	0.003	0.003	0.000	0.000	0.000	0.000
463	A	468	TYR	0	-0.001	0.007	23.302	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	469	ILE	0	-0.038	-0.017	23.207	0.002	0.002	0.000	0.000	0.000	0.000
465	A	470	LYS	1	1.001	1.014	27.323	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	471	LYS	1	0.928	0.960	30.755	0.005	0.005	0.000	0.000	0.000	0.000
467	A	472	VAL	0	0.002	0.007	31.879	0.001	0.001	0.000	0.000	0.000	0.000
468	A	473	ASN	0	-0.043	-0.026	34.271	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	474	MET	0	0.031	0.018	35.433	0.001	0.001	0.000	0.000	0.000	0.000
470	A	475	THR	0	0.003	0.014	37.937	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	476	GLY	0	0.015	-0.020	39.724	0.001	0.001	0.000	0.000	0.000	0.000
472	A	477	THR	0	-0.022	-0.040	40.721	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	478	GLY	0	0.031	0.034	40.686	0.000	0.000	0.000	0.000	0.000	0.000
474	A	479	LEU	0	-0.061	-0.031	40.410	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	480	GLY	0	0.002	0.020	36.291	0.000	0.000	0.000	0.000	0.000	0.000
476	A	481	ALA	0	-0.020	-0.027	32.824	0.002	0.002	0.000	0.000	0.000	0.000
477	A	482	THR	0	0.000	0.029	32.239	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	483	ARG	1	0.894	0.938	25.323	0.010	0.010	0.000	0.000	0.000	0.000
479	A	484	VAL	0	0.017	-0.002	28.011	0.001	0.001	0.000	0.000	0.000	0.000
480	A	485	GLN	0	-0.023	-0.004	25.154	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	486	ILE	0	0.001	0.008	26.370	0.001	0.001	0.000	0.000	0.000	0.000
482	A	487	SER	0	-0.043	-0.040	28.095	0.000	0.000	0.000	0.000	0.000	0.000
483	A	488	PRO	0	0.046	0.015	27.010	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	489	ASP	-1	-0.752	-0.839	28.057	0.018	0.018	0.000	0.000	0.000	0.000
485	A	490	LYS	1	0.818	0.887	27.192	-0.024	-0.024	0.000	0.000	0.000	0.000
486	A	491	ARG	1	0.819	0.884	30.449	-0.018	-0.018	0.000	0.000	0.000	0.000
487	A	492	TRP	0	-0.009	-0.004	32.894	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	493	ILE	0	0.024	0.021	30.897	0.000	0.000	0.000	0.000	0.000	0.000
489	A	494	CYS	0	-0.070	-0.034	32.248	0.000	0.000	0.000	0.000	0.000	0.000
490	A	495	TRP	0	0.047	-0.004	32.194	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	496	ALA	0	0.041	0.028	33.628	0.001	0.001	0.000	0.000	0.000	0.000
492	A	497	GLU	-1	-0.788	-0.844	35.386	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	498	GLU	-1	-0.731	-0.863	37.433	-0.004	-0.004	0.000	0.000	0.000	0.000
494	A	499	GLY	0	0.054	0.035	35.486	0.000	0.000	0.000	0.000	0.000	0.000
495	A	500	SER	0	0.007	0.006	36.430	0.001	0.001	0.000	0.000	0.000	0.000
496	A	501	LYS	1	0.749	0.859	39.786	0.004	0.004	0.000	0.000	0.000	0.000
497	A	502	VAL	0	0.016	0.003	36.840	0.000	0.000	0.000	0.000	0.000	0.000
498	A	503	MET	0	-0.010	0.011	37.662	0.001	0.001	0.000	0.000	0.000	0.000
499	A	504	ILE	0	0.016	0.003	36.186	0.000	0.000	0.000	0.000	0.000	0.000
500	A	505	SER	0	0.018	0.000	36.752	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	506	ARG	1	0.815	0.911	36.572	-0.011	-0.011	0.000	0.000	0.000	0.000
502	A	507	VAL	0	-0.003	-0.004	32.794	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	508	HIS	0	-0.010	-0.011	36.145	0.002	0.002	0.000	0.000	0.000	0.000
504	A	509	ALA	0	0.030	0.010	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	510	THR	0	-0.055	-0.032	36.237	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	511	GLU	-1	-0.911	-0.951	36.068	0.021	0.021	0.000	0.000	0.000	0.000
507	A	512	SER	0	-0.028	-0.019	37.858	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	513	ALA	0	0.033	0.011	38.336	0.001	0.001	0.000	0.000	0.000	0.000
509	A	514	ASP	-1	-0.918	-0.951	36.547	0.012	0.012	0.000	0.000	0.000	0.000
510	A	515	GLY	0	0.002	0.017	33.917	0.001	0.001	0.000	0.000	0.000	0.000
511	A	516	ILE	0	-0.024	-0.011	31.909	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	517	SER	0	-0.004	0.005	33.403	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	518	TYR	0	-0.012	-0.017	28.817	0.001	0.001	0.000	0.000	0.000	0.000
514	A	519	THR	0	-0.011	0.000	35.178	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	520	VAL	0	0.013	-0.010	34.620	0.001	0.001	0.000	0.000	0.000	0.000
516	A	521	SER	0	-0.013	0.008	37.783	0.000	0.000	0.000	0.000	0.000	0.000
517	A	522	VAL	0	0.059	0.036	40.122	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	523	PRO	0	0.003	0.006	40.104	0.001	0.001	0.000	0.000	0.000	0.000
519	A	524	HIS	0	-0.061	-0.016	41.174	0.000	0.000	0.000	0.000	0.000	0.000
520	A	525	LYS	1	0.877	0.918	41.578	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	526	LEU	0	0.026	0.026	38.644	0.001	0.001	0.000	0.000	0.000	0.000
522	A	527	HIS	0	0.023	0.011	42.624	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	528	ARG	1	0.799	0.877	38.641	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	529	LEU	0	-0.031	-0.015	43.352	0.000	0.000	0.000	0.000	0.000	0.000
525	A	530	ARG	1	0.948	0.974	45.505	-0.005	-0.005	0.000	0.000	0.000	0.000
526	A	531	ARG	1	0.897	0.941	41.662	-0.008	-0.008	0.000	0.000	0.000	0.000
527	A	532	GLN	0	0.025	0.009	47.408	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	533	ILE	0	0.004	0.011	44.809	0.000	0.000	0.000	0.000	0.000	0.000
529	A	534	PRO	0	0.001	-0.007	49.209	0.000	0.000	0.000	0.000	0.000	0.000
530	A	535	LYS	1	0.988	0.986	51.282	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	536	HIS	0	0.112	0.053	52.863	0.000	0.000	0.000	0.000	0.000	0.000
532	A	537	ILE	0	-0.014	-0.005	47.112	0.000	0.000	0.000	0.000	0.000	0.000
533	A	538	LEU	0	-0.034	-0.014	47.201	0.000	0.000	0.000	0.000	0.000	0.000
534	A	539	LEU	0	0.026	0.001	49.146	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	540	GLY	0	0.096	0.057	49.696	0.000	0.000	0.000	0.000	0.000	0.000
536	A	541	GLY	0	-0.035	-0.018	45.855	0.000	0.000	0.000	0.000	0.000	0.000
537	A	542	LEU	0	-0.001	-0.004	39.795	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	543	GLY	0	-0.020	-0.002	43.423	0.000	0.000	0.000	0.000	0.000	0.000
539	A	544	SER	0	-0.086	-0.069	43.627	0.001	0.001	0.000	0.000	0.000	0.000
540	A	545	TYR	0	-0.002	-0.030	35.101	0.000	0.000	0.000	0.000	0.000	0.000
541	A	546	ASP	-1	-0.853	-0.940	38.269	0.002	0.002	0.000	0.000	0.000	0.000
542	A	547	ARG	1	0.790	0.881	38.137	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	548	ASN	0	-0.001	0.013	34.652	0.000	0.000	0.000	0.000	0.000	0.000
544	A	549	VAL	0	-0.029	-0.025	32.693	0.001	0.001	0.000	0.000	0.000	0.000
545	A	550	SER	0	0.029	-0.007	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	551	GLN	0	-0.066	-0.026	27.281	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	552	ILE	0	-0.005	-0.013	29.071	0.001	0.001	0.000	0.000	0.000	0.000
548	A	553	ALA	0	0.003	0.010	28.867	0.000	0.000	0.000	0.000	0.000	0.000
549	A	554	PHE	0	0.021	0.005	29.726	0.000	0.000	0.000	0.000	0.000	0.000
550	A	555	SER	0	-0.037	-0.038	29.985	0.000	0.000	0.000	0.000	0.000	0.000
551	A	556	ALA	0	0.068	0.024	28.571	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	557	ASP	-1	-0.728	-0.817	29.697	0.023	0.023	0.000	0.000	0.000	0.000
553	A	558	SER	0	-0.041	-0.022	31.464	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	559	ARG	1	0.909	0.955	33.365	-0.020	-0.020	0.000	0.000	0.000	0.000
555	A	560	MET	0	-0.022	-0.004	35.404	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	561	LEU	0	0.003	0.012	33.729	0.000	0.000	0.000	0.000	0.000	0.000
557	A	562	SER	0	-0.063	-0.052	33.763	0.000	0.000	0.000	0.000	0.000	0.000
558	A	563	VAL	0	0.014	0.006	33.429	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	564	ALA	0	0.021	0.015	33.060	0.001	0.001	0.000	0.000	0.000	0.000
560	A	565	ASP	-1	-0.709	-0.834	33.884	0.004	0.004	0.000	0.000	0.000	0.000
561	A	566	LEU	0	0.007	0.012	32.327	0.001	0.001	0.000	0.000	0.000	0.000
562	A	567	ALA	0	0.007	0.007	35.150	0.001	0.001	0.000	0.000	0.000	0.000
563	A	568	GLY	0	-0.003	0.009	36.309	0.001	0.001	0.000	0.000	0.000	0.000
564	A	569	TYR	0	-0.068	-0.052	37.385	0.002	0.002	0.000	0.000	0.000	0.000
565	A	570	ILE	0	0.056	0.043	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	571	ASP	-1	-0.767	-0.866	37.539	0.008	0.008	0.000	0.000	0.000	0.000
567	A	572	THR	0	0.060	0.044	37.210	0.000	0.000	0.000	0.000	0.000	0.000
568	A	573	TRP	0	-0.019	-0.017	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	574	VAL	0	0.053	0.015	39.088	0.001	0.001	0.000	0.000	0.000	0.000
570	A	575	LEU	0	0.017	0.024	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	576	ARG	1	0.892	0.951	40.999	-0.012	-0.012	0.000	0.000	0.000	0.000
572	A	577	GLY	0	0.045	0.017	44.183	0.000	0.000	0.000	0.000	0.000	0.000
573	A	578	PRO	0	0.026	0.027	45.003	0.000	0.000	0.000	0.000	0.000	0.000
574	A	610	ALA	0	0.027	-0.004	43.980	0.000	0.000	0.000	0.000	0.000	0.000
575	A	611	GLY	0	0.038	0.025	45.409	0.000	0.000	0.000	0.000	0.000	0.000
576	A	612	GLU	-1	-0.842	-0.891	40.434	0.015	0.015	0.000	0.000	0.000	0.000
577	A	613	ARG	1	0.967	0.973	43.902	-0.011	-0.011	0.000	0.000	0.000	0.000
578	A	614	TRP	0	0.002	0.018	36.146	0.000	0.000	0.000	0.000	0.000	0.000
579	A	615	ALA	0	-0.036	-0.017	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	616	ARG	1	0.781	0.871	42.033	-0.009	-0.009	0.000	0.000	0.000	0.000
581	A	617	ASN	0	0.013	-0.009	41.373	0.000	0.000	0.000	0.000	0.000	0.000
582	A	618	PRO	0	-0.019	-0.022	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	619	LYS	1	0.989	1.010	44.707	-0.014	-0.014	0.000	0.000	0.000	0.000
584	A	620	ALA	0	-0.018	-0.006	42.771	0.000	0.000	0.000	0.000	0.000	0.000
585	A	621	ALA	0	-0.029	-0.028	43.516	0.000	0.000	0.000	0.000	0.000	0.000
586	A	622	MET	0	-0.027	0.005	45.538	0.000	0.000	0.000	0.000	0.000	0.000
587	A	623	ILE	0	-0.003	0.015	38.890	0.001	0.001	0.000	0.000	0.000	0.000
588	A	624	PRO	0	-0.022	-0.001	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	625	LYS	1	0.814	0.905	40.142	-0.009	-0.009	0.000	0.000	0.000	0.000
590	A	626	LEU	0	0.024	0.019	34.022	0.001	0.001	0.000	0.000	0.000	0.000
591	A	627	SER	0	-0.010	-0.010	37.184	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	628	ALA	0	-0.041	-0.016	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	629	ALA	0	0.060	0.039	32.424	0.001	0.001	0.000	0.000	0.000	0.000
594	A	630	PRO	0	-0.002	0.001	30.799	0.002	0.002	0.000	0.000	0.000	0.000
595	A	631	VAL	0	-0.013	-0.007	25.687	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	632	VAL	0	-0.014	-0.010	23.656	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	633	LEU	0	0.000	0.000	26.578	0.001	0.001	0.000	0.000	0.000	0.000
598	A	634	SER	0	-0.025	-0.009	25.953	0.000	0.000	0.000	0.000	0.000	0.000
599	A	635	PHE	0	0.014	-0.004	28.086	0.001	0.001	0.000	0.000	0.000	0.000
600	A	636	SER	0	0.046	0.024	28.225	0.002	0.002	0.000	0.000	0.000	0.000
601	A	637	PRO	0	-0.049	-0.020	25.129	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	638	THR	0	-0.036	-0.013	28.236	0.003	0.003	0.000	0.000	0.000	0.000
603	A	639	PRO	0	-0.019	-0.016	30.628	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	640	ARG	1	0.774	0.842	34.308	-0.026	-0.026	0.000	0.000	0.000	0.000
605	A	641	ASP	-1	-0.871	-0.935	37.322	0.030	0.030	0.000	0.000	0.000	0.000
606	A	642	ASP	-1	-0.841	-0.889	40.587	0.023	0.023	0.000	0.000	0.000	0.000
607	A	643	GLY	0	-0.003	0.005	40.482	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	644	ASP	-1	-0.804	-0.887	39.628	0.019	0.019	0.000	0.000	0.000	0.000
609	A	645	TYR	0	-0.044	-0.069	34.202	0.001	0.001	0.000	0.000	0.000	0.000
610	A	646	ASP	-1	-0.778	-0.880	32.652	0.029	0.029	0.000	0.000	0.000	0.000
611	A	647	LEU	0	-0.054	-0.023	31.783	0.001	0.001	0.000	0.000	0.000	0.000
612	A	648	LEU	0	0.002	0.014	26.829	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	649	VAL	0	-0.019	-0.027	30.005	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	650	VAL	0	0.015	0.018	25.982	0.003	0.003	0.000	0.000	0.000	0.000
615	A	651	THR	0	-0.016	-0.015	29.000	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	652	THR	0	0.042	0.024	28.972	0.003	0.003	0.000	0.000	0.000	0.000
617	A	653	LEU	0	-0.015	-0.012	30.039	0.001	0.001	0.000	0.000	0.000	0.000
618	A	654	LYS	1	0.774	0.896	24.375	-0.037	-0.037	0.000	0.000	0.000	0.000
619	A	655	GLN	0	-0.012	0.006	29.519	0.001	0.001	0.000	0.000	0.000	0.000
620	A	656	LEU	0	0.025	0.020	27.530	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	657	LEU	0	-0.052	-0.025	30.619	0.000	0.000	0.000	0.000	0.000	0.000
622	A	658	ILE	0	0.063	0.034	30.463	0.000	0.000	0.000	0.000	0.000	0.000
623	A	659	PHE	0	-0.011	0.004	33.800	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	660	ASN	0	0.000	-0.004	36.151	0.001	0.001	0.000	0.000	0.000	0.000
625	A	661	PRO	0	0.001	0.003	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	662	LEU	0	0.007	0.002	39.921	-0.002	-0.002	0.000	0.000	0.000	0.000
627	A	663	ARG	1	0.833	0.893	40.920	-0.022	-0.022	0.000	0.000	0.000	0.000
628	A	664	GLY	0	-0.014	-0.015	42.643	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	665	MET	0	-0.043	-0.020	42.108	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	666	LEU	0	-0.034	-0.021	37.104	0.001	0.001	0.000	0.000	0.000	0.000
631	A	667	SER	0	0.029	0.009	36.169	0.000	0.000	0.000	0.000	0.000	0.000
632	A	668	GLU	-1	-0.791	-0.918	38.666	0.023	0.023	0.000	0.000	0.000	0.000
633	A	669	TRP	0	-0.019	-0.009	30.792	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	670	SER	0	0.034	0.000	34.480	0.000	0.000	0.000	0.000	0.000	0.000
635	A	671	ARG	1	0.884	0.950	36.619	-0.020	-0.020	0.000	0.000	0.000	0.000
636	A	672	ARG	1	0.900	0.943	36.907	-0.033	-0.033	0.000	0.000	0.000	0.000
637	A	673	ASN	0	-0.079	-0.039	34.130	0.002	0.002	0.000	0.000	0.000	0.000
638	A	674	THR	0	0.062	0.031	35.085	0.001	0.001	0.000	0.000	0.000	0.000
639	A	675	TYR	0	0.004	-0.021	32.500	0.002	0.002	0.000	0.000	0.000	0.000
640	A	676	PRO	0	0.006	-0.006	34.587	0.002	0.002	0.000	0.000	0.000	0.000
641	A	677	LYS	1	0.867	0.955	34.736	-0.032	-0.032	0.000	0.000	0.000	0.000
642	A	678	LEU	0	-0.030	0.006	30.165	0.003	0.003	0.000	0.000	0.000	0.000
643	A	679	PRO	0	0.013	0.004	26.999	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	680	GLU	-1	-0.782	-0.879	29.194	0.034	0.034	0.000	0.000	0.000	0.000
645	A	681	PRO	0	-0.034	-0.022	24.829	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	682	PHE	0	0.006	0.003	23.822	0.000	0.000	0.000	0.000	0.000	0.000
647	A	683	ARG	1	0.836	0.903	26.300	-0.038	-0.038	0.000	0.000	0.000	0.000
648	A	684	ASP	-1	-0.784	-0.846	26.301	0.030	0.030	0.000	0.000	0.000	0.000
649	A	685	THR	0	0.022	0.003	26.913	0.001	0.001	0.000	0.000	0.000	0.000
650	A	686	ARG	1	0.841	0.893	26.452	-0.035	-0.035	0.000	0.000	0.000	0.000
651	A	687	ASP	-1	-0.842	-0.877	21.314	0.047	0.047	0.000	0.000	0.000	0.000
652	A	688	GLN	0	-0.045	-0.046	23.834	0.000	0.000	0.000	0.000	0.000	0.000
653	A	689	VAL	0	0.017	0.001	21.610	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	690	LYS	1	0.757	0.877	17.395	0.020	0.020	0.000	0.000	0.000	0.000
655	A	691	GLY	0	0.003	-0.004	19.619	-0.007	-0.007	0.000	0.000	0.000	0.000
656	A	692	ILE	0	-0.030	-0.006	20.224	0.007	0.007	0.000	0.000	0.000	0.000
657	A	693	VAL	0	-0.015	-0.011	15.630	-0.008	-0.008	0.000	0.000	0.000	0.000
658	A	694	TRP	0	0.023	0.003	19.100	0.009	0.009	0.000	0.000	0.000	0.000
659	A	695	GLN	0	-0.020	-0.021	18.407	0.000	0.000	0.000	0.000	0.000	0.000
660	A	696	GLY	0	0.035	0.024	21.893	0.002	0.002	0.000	0.000	0.000	0.000
661	A	697	GLN	0	0.045	0.009	25.614	-0.005	-0.005	0.000	0.000	0.000	0.000
662	A	698	ARG	1	0.876	0.945	22.553	-0.079	-0.079	0.000	0.000	0.000	0.000
663	A	699	ALA	0	-0.017	-0.005	22.482	-0.003	-0.003	0.000	0.000	0.000	0.000
664	A	700	TRP	0	0.012	-0.005	15.993	0.004	0.004	0.000	0.000	0.000	0.000
665	A	701	PHE	0	0.010	-0.010	19.691	-0.012	-0.012	0.000	0.000	0.000	0.000
666	A	702	TYR	0	0.035	0.019	16.040	0.007	0.007	0.000	0.000	0.000	0.000
667	A	703	GLY	0	0.086	0.061	18.042	-0.011	-0.011	0.000	0.000	0.000	0.000
668	A	704	VAL	0	-0.011	-0.013	16.985	-0.003	-0.003	0.000	0.000	0.000	0.000
669	A	705	ALA	0	-0.037	-0.032	15.717	-0.003	-0.003	0.000	0.000	0.000	0.000
670	A	706	SER	0	-0.021	-0.031	16.756	0.016	0.016	0.000	0.000	0.000	0.000
671	A	707	LEU	0	-0.009	-0.001	13.166	-0.011	-0.011	0.000	0.000	0.000	0.000
672	A	708	PHE	0	0.005	-0.001	16.772	0.014	0.014	0.000	0.000	0.000	0.000
673	A	709	MET	0	-0.017	0.008	19.371	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	710	PHE	0	0.006	-0.012	21.152	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	711	ASP	-1	-0.750	-0.861	24.644	0.063	0.063	0.000	0.000	0.000	0.000
676	A	712	LEU	0	-0.013	-0.008	27.081	-0.003	-0.003	0.000	0.000	0.000	0.000
677	A	713	SER	0	-0.022	-0.016	29.607	-0.003	-0.003	0.000	0.000	0.000	0.000
678	A	714	GLN	0	-0.035	-0.008	30.688	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	715	ASP	-1	-0.792	-0.855	32.437	0.034	0.034	0.000	0.000	0.000	0.000
680	A	716	PHE	0	-0.034	-0.014	28.015	0.003	0.003	0.000	0.000	0.000	0.000
681	A	717	SER	0	0.021	0.005	33.364	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	824	ALA	0	0.018	0.001	27.973	-0.002	-0.002	0.000	0.000	0.000	0.000
683	A	825	LYS	1	0.922	0.954	27.510	-0.049	-0.049	0.000	0.000	0.000	0.000
684	A	826	TRP	0	-0.025	-0.004	24.583	0.000	0.000	0.000	0.000	0.000	0.000
685	A	827	TRP	0	0.004	0.000	20.626	0.005	0.005	0.000	0.000	0.000	0.000
686	A	828	HIS	0	-0.014	-0.019	19.245	-0.003	-0.003	0.000	0.000	0.000	0.000
687	A	829	THR	0	0.010	-0.003	14.207	0.006	0.006	0.000	0.000	0.000	0.000
688	A	830	TYR	0	0.055	0.010	16.358	-0.021	-0.021	0.000	0.000	0.000	0.000
689	A	831	GLN	0	-0.031	0.023	10.158	-0.127	-0.127	0.000	0.000	0.000	0.000
690	A	832	PHE	0	-0.013	0.003	7.760	0.046	0.046	0.000	0.000	0.000	0.000
691	A	833	ARG	1	0.949	0.967	10.499	-0.268	-0.268	0.000	0.000	0.000	0.000
692	A	834	PRO	0	-0.056	0.000	11.900	0.018	0.018	0.000	0.000	0.000	0.000
693	A	835	ILE	0	0.011	-0.009	12.003	-0.034	-0.034	0.000	0.000	0.000	0.000
694	A	836	MET	0	-0.049	-0.017	12.881	-0.007	-0.007	0.000	0.000	0.000	0.000
695	A	837	GLY	0	0.054	0.007	13.205	0.021	0.021	0.000	0.000	0.000	0.000
696	A	838	ILE	0	-0.022	0.000	11.556	-0.033	-0.033	0.000	0.000	0.000	0.000
697	A	839	VAL	0	-0.014	0.010	12.736	0.019	0.019	0.000	0.000	0.000	0.000
698	A	840	PRO	0	0.071	0.036	13.008	-0.014	-0.014	0.000	0.000	0.000	0.000
699	A	841	ILE	0	-0.077	-0.027	10.255	-0.015	-0.015	0.000	0.000	0.000	0.000
700	A	842	GLU	-1	-0.786	-0.885	14.592	0.070	0.070	0.000	0.000	0.000	0.000
701	A	843	GLY	0	0.023	0.031	15.464	0.007	0.007	0.000	0.000	0.000	0.000
702	A	855	ILE	0	-0.013	-0.018	21.991	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	856	PRO	0	0.014	0.029	21.549	0.006	0.006	0.000	0.000	0.000	0.000
704	A	857	PRO	0	0.046	0.028	16.750	-0.002	-0.002	0.000	0.000	0.000	0.000
705	A	858	LEU	0	-0.015	-0.010	15.365	-0.009	-0.009	0.000	0.000	0.000	0.000
706	A	859	GLU	-1	-0.711	-0.793	10.463	0.277	0.277	0.000	0.000	0.000	0.000
707	A	860	VAL	0	-0.001	-0.015	10.104	-0.022	-0.022	0.000	0.000	0.000	0.000
708	A	861	ALA	0	-0.030	-0.009	8.248	-0.070	-0.070	0.000	0.000	0.000	0.000
709	A	862	LEU	0	0.030	0.020	7.671	0.095	0.095	0.000	0.000	0.000	0.000
710	A	863	ILE	0	-0.012	0.000	7.314	-0.158	-0.158	0.000	0.000	0.000	0.000
711	A	864	GLU	-1	-0.692	-0.796	7.635	0.340	0.340	0.000	0.000	0.000	0.000
712	A	865	ARG	1	0.843	0.914	9.867	0.075	0.075	0.000	0.000	0.000	0.000
713	A	866	PRO	0	0.017	0.007	10.849	0.028	0.028	0.000	0.000	0.000	0.000
714	A	867	LEU	0	0.014	0.002	13.792	-0.025	-0.025	0.000	0.000	0.000	0.000
715	A	868	SER	0	0.016	0.030	15.985	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-10:THR)