FMO DATABASE

FMODB ID: 4J7NN

Calculation Name: 3MI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q03PP7

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	742
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20132047.742245
FMO2-HF: Nuclear repulsion	19832570.819329
FMO2-HF: Total energy	-299476.922916
FMO2-MP2: Total energy	-300350.704549

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-33.493	-25.952	13.046	-8.956	-11.631	-0.015

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.023

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	4	HIS	1	0.820	0.924	2.296	-15.036	-10.486	3.727	-3.379	-4.898	0.028
4	A	5	VAL	0	0.055	0.031	5.635	-0.507	-0.507	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.037	-0.011	9.262	0.269	0.269	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.784	-0.882	12.496	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.031	-0.014	14.907	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.072	-0.043	16.202	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.028	0.027	15.453	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.013	-0.018	12.222	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.008	0.004	10.186	0.098	0.098	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.017	0.012	6.084	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.013	0.011	5.130	-0.346	-0.353	-0.001	-0.023	0.032	0.000
14	A	15	GLN	0	-0.041	-0.016	1.989	2.504	3.308	2.058	-1.136	-1.726	0.001
15	A	16	THR	0	-0.026	0.004	1.982	-9.062	-10.446	6.426	-2.758	-2.284	-0.030
16	A	17	ASP	-1	-0.819	-0.907	4.342	0.509	0.645	-0.001	-0.012	-0.123	0.000
17	A	18	HIS	1	0.765	0.848	6.274	0.834	0.834	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.028	-0.024	7.199	0.234	0.234	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.003	-0.030	6.435	-0.651	-0.651	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.023	-0.024	7.759	0.370	0.370	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.037	-0.019	8.927	-0.287	-0.287	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.019	0.012	11.283	0.138	0.138	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.042	-0.033	13.801	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.029	0.008	16.544	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.022	0.009	19.318	0.050	0.050	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.894	0.930	22.730	0.089	0.089	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.005	-0.015	25.720	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.014	0.019	24.249	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.817	-0.891	23.110	-0.289	-0.289	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.003	-0.002	17.942	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.011	-0.005	19.226	0.011	0.011	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.027	-0.017	14.208	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.036	-0.030	14.425	0.083	0.083	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.049	-0.047	11.515	0.146	0.146	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.070	0.029	10.384	-0.106	-0.106	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.044	0.027	11.886	0.147	0.147	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.025	0.013	11.177	-0.206	-0.206	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.839	0.942	3.577	-1.358	-1.027	0.011	-0.101	-0.242	0.000
39	A	40	ILE	0	-0.013	0.001	8.826	0.259	0.259	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.018	-0.003	8.495	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.001	0.011	6.275	-0.228	-0.228	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.004	0.002	9.260	0.139	0.139	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.010	-0.005	12.498	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.049	0.036	14.658	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.044	0.009	11.047	0.024	0.024	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.020	0.003	17.136	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.012	0.013	20.719	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.033	0.029	15.980	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.022	-0.005	18.952	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.041	-0.025	21.682	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.011	-0.004	25.194	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.870	-0.906	28.105	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	54	TRP	0	-0.036	-0.023	31.490	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.778	0.864	32.037	0.103	0.103	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.847	-0.909	35.708	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.051	-0.031	38.270	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.008	0.014	34.284	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.005	0.002	35.551	0.006	0.006	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.007	-0.010	33.908	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.091	-0.033	29.879	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.025	-0.002	33.361	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.878	-0.937	36.281	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.917	-0.941	35.998	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.120	-0.072	31.814	0.007	0.007	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.071	0.045	33.461	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.016	-0.013	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.013	0.008	25.757	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.047	0.005	30.220	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.006	-0.008	28.352	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.010	0.015	28.337	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.027	-0.013	28.917	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.050	-0.012	23.787	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.831	0.918	18.894	0.338	0.338	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.012	0.004	21.304	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.769	-0.840	16.073	-0.884	-0.884	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.018	-0.039	19.487	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.015	0.019	21.912	0.028	0.028	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.016	0.014	25.511	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.014	-0.006	28.812	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.009	-0.001	32.278	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.867	0.911	31.540	0.160	0.160	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.026	0.011	33.158	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.766	-0.848	28.223	-0.243	-0.243	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.045	-0.051	31.595	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.821	0.896	26.505	0.257	0.257	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.023	-0.019	28.579	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.017	0.017	27.851	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.054	0.025	23.775	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.042	-0.029	25.642	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.016	-0.017	27.976	0.015	0.015	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.017	0.006	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.034	-0.028	33.225	0.012	0.012	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.057	0.030	36.709	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.045	0.019	38.432	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.012	-0.008	41.243	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.024	0.017	41.992	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.070	-0.036	38.066	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.942	0.958	36.257	0.144	0.144	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.007	0.025	34.176	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.015	-0.017	28.938	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.827	-0.895	29.709	-0.156	-0.156	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.017	0.015	23.525	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.022	-0.005	25.069	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.002	-0.001	16.641	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.877	-0.907	21.123	-0.185	-0.185	0.000	0.000	0.000	0.000
106	A	107	HIS	1	0.812	0.887	17.505	0.359	0.359	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.047	-0.053	10.340	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.001	0.002	13.426	0.086	0.086	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.009	-0.011	5.744	-0.144	-0.144	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.034	-0.001	9.756	0.243	0.243	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.026	-0.003	8.102	-0.445	-0.445	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.052	0.036	8.401	0.171	0.171	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.751	0.867	9.862	0.610	0.610	0.000	0.000	0.000	0.000
114	A	115	GLN	0	0.019	0.015	12.344	0.058	0.058	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.858	0.907	16.129	0.340	0.340	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.015	-0.012	18.716	0.019	0.019	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.025	-0.024	21.057	0.025	0.025	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.040	-0.024	24.443	0.037	0.037	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.005	0.010	23.330	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.017	0.050	23.195	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.065	-0.041	18.713	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.021	-0.017	14.530	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.037	-0.010	14.775	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.792	-0.902	10.506	-0.766	-0.766	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.851	-0.877	13.328	-0.362	-0.362	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.088	-0.074	13.544	0.057	0.057	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.946	-0.957	11.582	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.779	-0.869	10.218	-0.522	-0.522	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.896	-0.931	4.977	0.386	0.386	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.004	0.011	4.842	-1.070	-0.912	-0.001	-0.007	-0.151	0.000
131	A	132	GLN	0	-0.021	-0.008	2.820	-5.822	-3.449	0.760	-1.377	-1.757	-0.014
132	A	133	THR	0	0.019	-0.003	6.419	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.040	0.001	8.562	0.176	0.176	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.003	0.005	10.058	0.051	0.051	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.019	-0.020	13.502	0.056	0.056	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.022	-0.039	15.892	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.024	-0.017	18.403	0.033	0.033	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.002	-0.009	22.687	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.752	-0.854	26.401	-0.185	-0.185	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.769	0.858	28.340	0.181	0.181	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.076	-0.025	31.800	0.014	0.014	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.031	-0.052	32.542	0.006	0.006	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.011	0.009	31.093	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.061	-0.025	28.086	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.016	0.014	25.057	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.027	-0.025	21.974	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.803	-0.856	18.685	-0.418	-0.418	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.001	-0.002	17.083	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.032	-0.024	14.200	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.023	-0.056	10.222	0.027	0.027	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.016	0.000	8.906	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.071	-0.032	3.061	-0.343	0.015	0.062	-0.112	-0.307	0.000
153	A	154	PHE	0	0.081	0.019	6.547	0.151	0.151	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.011	0.009	3.354	-0.297	-0.075	0.005	-0.051	-0.175	0.000
155	A	156	HIS	1	0.825	0.861	5.444	0.291	0.291	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.016	-0.022	8.743	0.017	0.017	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.769	-0.830	8.223	-1.081	-1.081	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.023	0.034	8.925	0.133	0.133	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.031	-0.023	7.615	-0.527	-0.527	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.004	0.000	10.044	0.293	0.293	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.799	0.906	12.474	0.767	0.767	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.029	0.019	15.108	0.092	0.092	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.025	0.021	17.703	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.846	0.917	20.410	0.405	0.405	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.056	0.032	22.309	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.020	-0.035	25.535	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.036	0.037	27.451	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.000	0.012	29.220	0.010	0.010	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.013	-0.011	31.977	0.017	0.017	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.005	-0.016	35.104	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.950	-0.976	37.598	-0.114	-0.114	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.824	0.898	37.069	0.128	0.128	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.005	0.021	32.642	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.022	-0.019	35.293	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.004	0.005	28.672	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.016	0.010	32.488	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.862	0.930	28.843	0.262	0.262	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.007	-0.002	26.334	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.001	0.022	23.984	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.015	-0.035	20.444	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.030	-0.019	17.243	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.026	0.013	19.114	0.074	0.074	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.000	0.002	15.754	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.710	-0.797	19.079	-0.326	-0.326	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.009	0.002	17.575	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.006	-0.021	19.660	0.035	0.035	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.755	-0.829	22.654	-0.245	-0.245	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.072	0.055	24.646	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.073	-0.026	26.401	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.041	-0.041	20.919	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.745	-0.861	26.203	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.013	0.008	26.115	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.055	-0.026	25.282	0.024	0.024	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.007	-0.011	26.311	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.023	0.009	25.966	0.013	0.013	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.016	-0.025	30.431	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.001	-0.005	33.916	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.080	-0.043	37.287	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	TRP	0	-0.022	-0.013	39.155	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.001	0.008	40.538	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.950	0.968	39.188	0.137	0.137	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.751	-0.855	34.682	-0.156	-0.156	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.806	0.881	29.755	0.206	0.206	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.051	0.031	32.087	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.012	0.009	28.870	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.044	-0.017	31.409	0.017	0.017	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.796	0.875	27.421	0.186	0.186	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.032	-0.020	30.701	0.016	0.016	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.010	0.010	30.578	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.021	-0.001	26.200	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.810	0.896	30.576	0.193	0.193	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.014	-0.001	32.486	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.016	0.020	33.314	0.008	0.008	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.045	0.018	30.688	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.034	-0.013	29.890	0.028	0.028	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.036	0.012	29.748	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.025	0.010	27.752	0.020	0.020	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.001	-0.007	30.104	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.031	-0.027	31.991	0.016	0.016	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.023	0.007	34.053	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.851	0.943	36.543	0.168	0.168	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.014	0.001	36.177	0.009	0.009	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.028	0.020	34.015	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.045	-0.036	30.059	0.005	0.005	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.020	-0.018	32.026	0.011	0.011	0.000	0.000	0.000	0.000
226	A	227	HIS	0	0.072	0.058	33.650	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.075	-0.053	35.686	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.014	0.026	31.865	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.036	0.014	27.316	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.015	0.003	24.822	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.033	0.024	20.422	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	233	MET	0	-0.010	0.005	22.523	0.037	0.037	0.000	0.000	0.000	0.000
233	A	234	MET	0	-0.052	-0.028	21.192	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.021	0.018	21.134	0.031	0.031	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.026	0.021	21.257	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.775	0.841	21.593	0.289	0.289	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.030	0.008	24.786	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.015	-0.006	27.487	0.005	0.005	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.077	-0.043	22.164	0.019	0.019	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.037	0.022	25.167	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.732	-0.852	24.400	-0.243	-0.243	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.904	-0.956	23.974	-0.127	-0.127	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.039	-0.006	22.622	0.017	0.017	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.050	0.020	21.598	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.026	-0.012	18.717	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.013	0.012	18.268	0.037	0.037	0.000	0.000	0.000	0.000
247	A	248	PHE	0	0.004	0.015	14.790	-0.056	-0.056	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.008	-0.005	16.745	0.076	0.076	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.014	-0.018	16.963	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.070	0.032	18.976	0.071	0.071	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.010	-0.003	19.793	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.032	-0.003	19.196	0.033	0.033	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.045	-0.062	22.352	0.016	0.016	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.012	-0.013	25.953	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.005	0.009	29.535	0.021	0.021	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.014	0.014	31.599	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.016	0.002	27.742	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.015	-0.019	28.047	0.025	0.025	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.830	-0.917	24.277	-0.415	-0.415	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.016	-0.031	25.933	0.031	0.031	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.030	0.005	24.534	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.834	-0.905	27.058	-0.202	-0.202	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.010	0.016	27.838	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.763	-0.860	28.701	-0.203	-0.203	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.034	-0.031	31.215	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.048	-0.026	29.860	0.020	0.020	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.061	-0.025	29.305	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.053	-0.028	25.032	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.033	-0.027	23.692	0.021	0.021	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.746	0.846	23.191	0.282	0.282	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.007	-0.005	20.661	0.028	0.028	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.036	-0.025	22.200	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.031	0.025	20.726	0.011	0.011	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.022	-0.001	23.011	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.006	0.010	24.939	0.018	0.018	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.024	-0.019	28.264	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.028	-0.028	30.045	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.913	-0.936	32.564	-0.181	-0.181	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.980	-1.005	35.372	-0.165	-0.165	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.039	-0.011	30.295	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.016	0.009	34.566	0.008	0.008	0.000	0.000	0.000	0.000
282	A	283	TRP	0	-0.022	-0.017	31.840	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.036	-0.034	34.175	0.006	0.006	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.012	0.021	29.678	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	ALA	0	0.020	0.002	33.515	0.007	0.007	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.029	0.008	34.245	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.029	-0.019	32.106	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.034	0.012	31.682	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.039	-0.041	26.565	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.007	-0.010	26.738	0.014	0.014	0.000	0.000	0.000	0.000
291	A	292	GLN	0	-0.031	-0.015	19.765	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.002	0.008	21.228	0.013	0.013	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.049	0.029	22.036	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.728	-0.814	16.887	-0.774	-0.774	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.005	0.007	17.861	0.056	0.056	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.017	-0.005	14.805	-0.124	-0.124	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.005	0.001	13.502	0.103	0.103	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.007	-0.011	12.335	-0.117	-0.117	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.010	-0.001	12.403	0.125	0.125	0.000	0.000	0.000	0.000
300	A	301	THR	0	0.034	0.027	12.953	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.036	-0.038	15.127	0.031	0.031	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.008	-0.002	17.538	0.051	0.051	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.030	0.039	19.194	0.016	0.016	0.000	0.000	0.000	0.000
304	A	305	MET	0	-0.003	-0.024	20.071	-0.035	-0.035	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.030	0.027	21.615	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.040	-0.014	14.810	0.043	0.043	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.003	-0.008	15.891	-0.043	-0.043	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.032	-0.005	17.637	-0.036	-0.036	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.006	-0.006	19.033	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.025	-0.003	13.264	0.083	0.083	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.009	-0.004	15.006	-0.074	-0.074	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.011	0.009	16.613	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.022	0.004	15.659	0.011	0.011	0.000	0.000	0.000	0.000
314	A	315	PHE	0	-0.023	-0.010	12.243	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	316	TYR	0	0.005	-0.021	14.892	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.051	-0.013	18.237	0.003	0.003	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.015	-0.009	13.246	0.027	0.027	0.000	0.000	0.000	0.000
318	A	319	HIS	1	0.728	0.865	11.629	0.749	0.749	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.012	0.003	15.788	-0.056	-0.056	0.000	0.000	0.000	0.000
320	A	321	VAL	0	0.008	-0.001	18.938	0.032	0.032	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.024	0.005	21.932	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	PRO	0	0.034	0.006	20.895	0.021	0.021	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.739	0.865	23.234	0.154	0.154	0.000	0.000	0.000	0.000
324	A	325	PHE	0	0.010	-0.008	26.504	0.017	0.017	0.000	0.000	0.000	0.000
325	A	326	ALA	0	-0.030	0.008	22.340	0.006	0.006	0.000	0.000	0.000	0.000
326	A	327	HIS	0	0.033	0.011	20.625	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.854	-0.897	25.874	-0.104	-0.104	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.857	-0.947	29.632	-0.102	-0.102	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.781	0.895	27.161	0.203	0.203	0.000	0.000	0.000	0.000
330	A	331	PRO	0	-0.001	-0.003	33.566	0.006	0.006	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.021	0.001	37.410	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.002	0.006	38.316	0.006	0.006	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.061	-0.039	41.637	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	ASN	0	0.012	-0.005	42.747	0.003	0.003	0.000	0.000	0.000	0.000
335	A	336	ASN	0	0.011	-0.009	45.544	0.001	0.001	0.000	0.000	0.000	0.000
336	A	337	TRP	0	0.070	0.037	45.554	0.005	0.005	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.706	-0.837	46.597	-0.089	-0.089	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.128	-0.048	49.431	0.004	0.004	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.072	-0.057	51.721	0.004	0.004	0.000	0.000	0.000	0.000
340	A	341	TYR	0	-0.042	-0.026	49.167	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	PHE	0	0.025	0.009	50.901	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.973	-0.958	54.594	-0.058	-0.058	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.058	-0.040	52.196	0.002	0.002	0.000	0.000	0.000	0.000
344	A	345	ASN	0	0.030	-0.005	56.894	0.001	0.001	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.792	-0.891	55.601	-0.058	-0.058	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.015	0.004	56.993	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.898	0.937	56.283	0.060	0.060	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.054	0.041	51.671	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	MET	0	0.050	0.033	53.706	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	THR	0	-0.128	-0.078	55.647	0.001	0.001	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.016	0.008	50.754	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	VAL	0	0.048	0.033	50.220	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	ASN	0	-0.045	-0.041	51.600	0.002	0.002	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.041	-0.017	53.316	0.004	0.004	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.044	0.009	48.124	0.001	0.001	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.900	0.956	47.449	0.055	0.055	0.000	0.000	0.000	0.000
357	A	358	ARG	1	0.843	0.919	49.757	0.048	0.048	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.051	-0.033	48.286	0.003	0.003	0.000	0.000	0.000	0.000
359	A	360	GLY	0	-0.005	0.005	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ILE	0	-0.005	-0.001	43.926	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.766	-0.848	39.278	-0.080	-0.080	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.025	0.007	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	364	PHE	0	0.005	-0.002	42.992	0.001	0.001	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.016	-0.008	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.009	-0.001	44.537	0.003	0.003	0.000	0.000	0.000	0.000
366	A	367	ASP	-1	-0.780	-0.897	44.238	-0.112	-0.112	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.747	-0.866	46.831	-0.094	-0.094	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.048	0.013	48.274	0.003	0.003	0.000	0.000	0.000	0.000
369	A	370	TRP	0	-0.094	-0.052	46.240	0.006	0.006	0.000	0.000	0.000	0.000
370	A	371	PHE	0	0.010	0.002	48.426	0.001	0.001	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.026	0.007	52.288	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	HIS	0	-0.103	-0.069	54.898	0.004	0.004	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.746	0.850	49.466	0.094	0.094	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.835	-0.901	54.867	-0.065	-0.065	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.861	-0.911	56.330	-0.074	-0.074	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.833	-0.905	50.732	-0.094	-0.094	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.035	-0.038	51.961	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.023	0.023	54.003	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.051	0.024	52.828	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.019	0.012	46.978	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.034	0.002	47.687	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.782	-0.888	48.708	-0.083	-0.083	0.000	0.000	0.000	0.000
383	A	384	TRP	0	-0.003	0.002	45.623	0.002	0.002	0.000	0.000	0.000	0.000
384	A	385	PHE	0	-0.029	-0.025	48.755	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	VAL	0	0.026	0.008	51.510	0.000	0.000	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.758	-0.854	53.581	-0.064	-0.064	0.000	0.000	0.000	0.000
387	A	388	GLN	0	-0.073	-0.057	56.126	0.001	0.001	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.811	0.907	58.980	0.064	0.064	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.751	0.853	54.874	0.072	0.072	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.020	0.006	52.302	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	392	PRO	0	-0.016	0.005	57.141	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.910	-0.954	58.870	-0.049	-0.049	0.000	0.000	0.000	0.000
393	A	394	GLY	0	-0.014	0.004	55.127	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	ILE	0	-0.016	-0.021	48.605	0.000	0.000	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.819	-0.892	50.535	-0.069	-0.069	0.000	0.000	0.000	0.000
396	A	397	HIS	0	-0.073	-0.036	51.567	0.003	0.003	0.000	0.000	0.000	0.000
397	A	398	PHE	0	0.021	-0.001	50.092	0.001	0.001	0.000	0.000	0.000	0.000
398	A	399	SER	0	-0.009	-0.015	47.462	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	GLN	0	0.021	0.014	49.157	0.000	0.000	0.000	0.000	0.000	0.000
400	A	401	ALA	0	-0.022	-0.013	51.062	0.002	0.002	0.000	0.000	0.000	0.000
401	A	402	VAL	0	-0.033	-0.016	46.876	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	HIS	0	-0.016	-0.012	43.506	0.004	0.004	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.044	-0.019	47.983	0.002	0.002	0.000	0.000	0.000	0.000
404	A	405	GLN	0	-0.044	-0.018	50.663	0.003	0.003	0.000	0.000	0.000	0.000
405	A	406	GLY	0	-0.015	0.004	47.154	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	MET	0	-0.134	-0.064	44.623	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	LYS	1	0.958	0.991	35.960	0.107	0.107	0.000	0.000	0.000	0.000
408	A	409	PHE	0	0.011	-0.013	42.664	0.002	0.002	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.040	0.014	41.724	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.035	-0.008	42.330	0.005	0.005	0.000	0.000	0.000	0.000
411	A	412	TRP	0	0.003	0.016	41.973	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	413	PHE	0	0.004	0.000	41.170	0.006	0.006	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.687	-0.821	41.542	-0.128	-0.128	0.000	0.000	0.000	0.000
414	A	415	PRO	0	0.011	-0.004	39.338	0.003	0.003	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.760	-0.826	37.294	-0.172	-0.172	0.000	0.000	0.000	0.000
416	A	417	MET	0	-0.049	0.007	41.501	0.001	0.001	0.000	0.000	0.000	0.000
417	A	418	VAL	0	-0.014	-0.010	44.948	0.003	0.003	0.000	0.000	0.000	0.000
418	A	419	SER	0	0.023	0.008	48.664	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.037	-0.013	52.049	0.001	0.001	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.859	-0.918	55.010	-0.069	-0.069	0.000	0.000	0.000	0.000
421	A	422	SER	0	0.023	-0.011	53.086	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	423	ASP	-1	-0.923	-0.958	54.063	-0.076	-0.076	0.000	0.000	0.000	0.000
423	A	424	LEU	0	-0.010	-0.003	47.678	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	TYR	0	-0.020	-0.008	52.353	0.000	0.000	0.000	0.000	0.000	0.000
425	A	426	GLN	0	-0.072	-0.053	53.843	0.004	0.004	0.000	0.000	0.000	0.000
426	A	427	GLN	0	-0.055	-0.020	53.667	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	HIS	1	0.837	0.924	50.210	0.089	0.089	0.000	0.000	0.000	0.000
428	A	429	PRO	0	0.071	0.046	51.300	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.866	-0.939	50.205	-0.098	-0.098	0.000	0.000	0.000	0.000
430	A	431	TRP	0	-0.035	-0.025	46.939	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	432	LEU	0	0.005	0.019	46.438	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	433	ILE	0	-0.048	-0.007	41.682	0.000	0.000	0.000	0.000	0.000	0.000
433	A	434	HIS	0	-0.008	-0.013	46.210	0.002	0.002	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.022	0.029	48.687	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	PRO	0	0.003	-0.004	49.981	0.005	0.005	0.000	0.000	0.000	0.000
436	A	437	LYS	1	0.886	0.944	53.149	0.087	0.087	0.000	0.000	0.000	0.000
437	A	438	SER	0	-0.022	-0.005	52.218	0.001	0.001	0.000	0.000	0.000	0.000
438	A	439	THR	0	0.002	-0.007	54.362	0.002	0.002	0.000	0.000	0.000	0.000
439	A	440	PRO	0	-0.002	0.012	52.250	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.006	-0.024	49.809	0.005	0.005	0.000	0.000	0.000	0.000
441	A	442	PRO	0	-0.015	0.001	50.032	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	443	GLY	0	-0.003	-0.013	48.297	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.834	0.907	46.456	0.102	0.102	0.000	0.000	0.000	0.000
444	A	445	HIS	0	-0.047	-0.025	49.760	0.001	0.001	0.000	0.000	0.000	0.000
445	A	446	GLN	0	-0.020	-0.003	45.513	0.005	0.005	0.000	0.000	0.000	0.000
446	A	447	PHE	0	-0.009	-0.026	47.857	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	448	VAL	0	0.055	0.022	41.598	0.000	0.000	0.000	0.000	0.000	0.000
448	A	449	LEU	0	0.009	0.004	43.210	0.003	0.003	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.756	-0.880	42.117	-0.144	-0.144	0.000	0.000	0.000	0.000
450	A	451	MET	0	-0.030	-0.014	37.709	0.004	0.004	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.022	0.001	37.716	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	453	ARG	1	0.723	0.863	38.787	0.112	0.112	0.000	0.000	0.000	0.000
453	A	454	PRO	0	-0.005	-0.008	38.780	0.000	0.000	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.778	-0.881	40.305	-0.116	-0.116	0.000	0.000	0.000	0.000
455	A	456	VAL	0	0.007	0.011	41.925	0.004	0.004	0.000	0.000	0.000	0.000
456	A	457	VAL	0	0.006	0.005	36.635	0.001	0.001	0.000	0.000	0.000	0.000
457	A	458	ASP	-1	-0.816	-0.885	39.816	-0.126	-0.126	0.000	0.000	0.000	0.000
458	A	459	TYR	0	-0.019	-0.004	41.738	0.005	0.005	0.000	0.000	0.000	0.000
459	A	460	LEU	0	0.025	0.007	41.193	0.003	0.003	0.000	0.000	0.000	0.000
460	A	461	PHE	0	0.011	0.006	37.084	0.001	0.001	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.894	0.937	40.596	0.093	0.093	0.000	0.000	0.000	0.000
462	A	463	LEU	0	0.008	0.003	43.854	0.004	0.004	0.000	0.000	0.000	0.000
463	A	464	MET	0	0.013	0.007	39.403	0.001	0.001	0.000	0.000	0.000	0.000
464	A	465	SER	0	-0.001	-0.013	40.657	0.000	0.000	0.000	0.000	0.000	0.000
465	A	466	GLN	0	-0.008	0.008	42.225	0.003	0.003	0.000	0.000	0.000	0.000
466	A	467	MET	0	0.020	0.020	44.610	0.005	0.005	0.000	0.000	0.000	0.000
467	A	468	ILE	0	-0.003	-0.002	38.617	0.002	0.002	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.910	-0.937	42.778	-0.089	-0.089	0.000	0.000	0.000	0.000
469	A	470	SER	0	-0.107	-0.067	44.887	0.003	0.003	0.000	0.000	0.000	0.000
470	A	471	ALA	0	0.030	0.005	46.042	0.003	0.003	0.000	0.000	0.000	0.000
471	A	472	ASN	0	-0.074	-0.033	43.895	0.001	0.001	0.000	0.000	0.000	0.000
472	A	473	LEU	0	-0.032	0.002	41.244	0.000	0.000	0.000	0.000	0.000	0.000
473	A	474	ASP	-1	-0.777	-0.890	38.906	-0.095	-0.095	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.073	-0.068	36.937	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	476	ILE	0	-0.001	0.006	37.441	0.006	0.006	0.000	0.000	0.000	0.000
476	A	477	LYS	1	0.879	0.965	37.118	0.121	0.121	0.000	0.000	0.000	0.000
477	A	478	TRP	0	-0.021	-0.036	35.477	0.006	0.006	0.000	0.000	0.000	0.000
478	A	479	ASP	-1	-0.736	-0.864	37.064	-0.148	-0.148	0.000	0.000	0.000	0.000
479	A	480	MET	0	-0.114	-0.073	37.190	0.000	0.000	0.000	0.000	0.000	0.000
480	A	481	ASN	0	-0.032	-0.006	40.234	-0.007	-0.007	0.000	0.000	0.000	0.000
481	A	482	ARG	1	0.761	0.874	42.667	0.124	0.124	0.000	0.000	0.000	0.000
482	A	483	TYR	0	0.012	-0.027	37.216	-0.007	-0.007	0.000	0.000	0.000	0.000
483	A	484	ALA	0	0.039	0.019	40.880	0.008	0.008	0.000	0.000	0.000	0.000
484	A	485	THR	0	-0.033	-0.055	42.586	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	486	GLU	-1	-0.844	-0.874	45.386	-0.109	-0.109	0.000	0.000	0.000	0.000
486	A	487	MET	0	0.003	0.002	39.952	0.000	0.000	0.000	0.000	0.000	0.000
487	A	488	PHE	0	0.002	-0.003	44.113	0.000	0.000	0.000	0.000	0.000	0.000
488	A	489	SER	0	0.003	-0.028	43.049	0.002	0.002	0.000	0.000	0.000	0.000
489	A	490	SER	0	0.000	-0.007	44.980	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	491	ARG	1	0.869	0.936	42.858	0.122	0.122	0.000	0.000	0.000	0.000
491	A	492	LEU	0	-0.031	-0.006	39.875	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	493	THR	0	0.011	-0.013	43.075	0.008	0.008	0.000	0.000	0.000	0.000
493	A	494	SER	0	0.032	0.001	43.880	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.915	-0.961	41.562	-0.128	-0.128	0.000	0.000	0.000	0.000
495	A	496	GLN	0	-0.040	-0.016	38.448	0.001	0.001	0.000	0.000	0.000	0.000
496	A	497	GLN	0	0.015	0.018	39.724	-0.009	-0.009	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.045	0.021	37.805	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	499	GLU	-1	-0.717	-0.826	35.371	-0.187	-0.187	0.000	0.000	0.000	0.000
499	A	500	LEU	0	-0.028	0.000	35.717	-0.010	-0.010	0.000	0.000	0.000	0.000
500	A	501	PRO	0	0.025	0.002	35.233	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	502	HIS	0	0.039	0.045	28.013	0.000	0.000	0.000	0.000	0.000	0.000
502	A	503	ARG	1	0.852	0.893	32.767	0.177	0.177	0.000	0.000	0.000	0.000
503	A	504	TYR	0	0.005	-0.022	34.959	0.004	0.004	0.000	0.000	0.000	0.000
504	A	505	ILE	0	0.026	0.022	30.109	0.002	0.002	0.000	0.000	0.000	0.000
505	A	506	LEU	0	-0.031	-0.018	28.592	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	507	GLY	0	0.028	0.024	31.791	0.001	0.001	0.000	0.000	0.000	0.000
507	A	508	VAL	0	-0.006	-0.005	33.081	0.005	0.005	0.000	0.000	0.000	0.000
508	A	509	TYR	0	-0.009	-0.035	27.417	-0.008	-0.008	0.000	0.000	0.000	0.000
509	A	510	GLN	0	-0.033	-0.018	30.779	0.008	0.008	0.000	0.000	0.000	0.000
510	A	511	LEU	0	-0.015	0.001	32.641	0.006	0.006	0.000	0.000	0.000	0.000
511	A	512	TYR	0	0.039	0.013	30.713	0.003	0.003	0.000	0.000	0.000	0.000
512	A	513	ALA	0	-0.028	0.006	29.228	0.002	0.002	0.000	0.000	0.000	0.000
513	A	514	ARG	1	0.746	0.847	30.528	0.151	0.151	0.000	0.000	0.000	0.000
514	A	515	LEU	0	0.026	0.013	33.770	0.008	0.008	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.022	-0.034	29.795	0.001	0.001	0.000	0.000	0.000	0.000
516	A	517	GLN	0	-0.049	-0.028	27.858	0.004	0.004	0.000	0.000	0.000	0.000
517	A	518	ALA	0	-0.043	-0.008	31.410	0.008	0.008	0.000	0.000	0.000	0.000
518	A	519	TYR	0	-0.058	-0.042	34.561	0.008	0.008	0.000	0.000	0.000	0.000
519	A	520	PRO	0	0.007	0.000	30.211	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	521	ASN	0	-0.041	-0.028	31.523	-0.008	-0.008	0.000	0.000	0.000	0.000
521	A	522	VAL	0	0.020	0.029	34.034	0.005	0.005	0.000	0.000	0.000	0.000
522	A	523	LEU	0	-0.047	-0.019	32.206	-0.011	-0.011	0.000	0.000	0.000	0.000
523	A	524	PHE	0	0.020	0.000	32.252	0.005	0.005	0.000	0.000	0.000	0.000
524	A	525	GLU	-1	-0.776	-0.871	32.593	-0.151	-0.151	0.000	0.000	0.000	0.000
525	A	526	SER	0	-0.013	-0.006	31.738	0.010	0.010	0.000	0.000	0.000	0.000
526	A	527	CYS	0	-0.039	-0.027	33.747	0.003	0.003	0.000	0.000	0.000	0.000
527	A	528	ALA	0	0.000	-0.015	36.185	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	529	SER	0	-0.013	-0.012	38.074	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	530	GLY	0	0.063	0.041	38.124	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	531	GLY	0	0.028	0.012	34.451	-0.005	-0.005	0.000	0.000	0.000	0.000
531	A	532	GLY	0	-0.043	-0.034	33.890	-0.011	-0.011	0.000	0.000	0.000	0.000
532	A	533	ARG	1	0.832	0.869	32.292	0.190	0.190	0.000	0.000	0.000	0.000
533	A	534	PHE	0	0.016	0.024	27.866	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	535	ASP	-1	-0.699	-0.791	26.702	-0.302	-0.302	0.000	0.000	0.000	0.000
535	A	536	LEU	0	0.038	0.004	20.038	0.005	0.005	0.000	0.000	0.000	0.000
536	A	537	GLY	0	-0.034	-0.006	23.828	-0.014	-0.014	0.000	0.000	0.000	0.000
537	A	538	MET	0	-0.022	-0.012	25.510	0.009	0.009	0.000	0.000	0.000	0.000
538	A	539	MET	0	-0.019	-0.003	24.310	0.011	0.011	0.000	0.000	0.000	0.000
539	A	540	TYR	0	-0.021	0.005	20.971	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	541	TYR	0	-0.017	-0.008	24.250	0.002	0.002	0.000	0.000	0.000	0.000
541	A	542	ALA	0	0.006	0.003	27.771	0.017	0.017	0.000	0.000	0.000	0.000
542	A	543	PRO	0	-0.050	-0.013	27.094	-0.012	-0.012	0.000	0.000	0.000	0.000
543	A	544	GLN	0	0.019	-0.001	28.045	-0.003	-0.003	0.000	0.000	0.000	0.000
544	A	545	ALA	0	0.009	-0.002	30.494	0.000	0.000	0.000	0.000	0.000	0.000
545	A	546	TRP	0	-0.004	-0.006	32.386	0.001	0.001	0.000	0.000	0.000	0.000
546	A	547	THR	0	-0.051	-0.044	32.547	-0.008	-0.008	0.000	0.000	0.000	0.000
547	A	548	SER	0	-0.014	-0.025	34.609	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	549	ASP	-1	-0.756	-0.869	37.961	-0.126	-0.126	0.000	0.000	0.000	0.000
549	A	550	ASP	-1	-0.870	-0.924	41.054	-0.101	-0.101	0.000	0.000	0.000	0.000
550	A	551	THR	0	-0.010	-0.019	41.003	-0.005	-0.005	0.000	0.000	0.000	0.000
551	A	552	ASP	-1	-0.765	-0.869	43.030	-0.086	-0.086	0.000	0.000	0.000	0.000
552	A	553	ALA	0	-0.014	-0.013	41.524	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	554	ALA	0	-0.022	-0.020	40.672	-0.004	-0.004	0.000	0.000	0.000	0.000
554	A	555	GLU	-1	-0.777	-0.860	40.807	-0.110	-0.110	0.000	0.000	0.000	0.000
555	A	556	ARG	1	0.770	0.860	36.933	0.126	0.126	0.000	0.000	0.000	0.000
556	A	557	LEU	0	-0.023	0.003	36.386	-0.009	-0.009	0.000	0.000	0.000	0.000
557	A	558	LEU	0	0.016	0.009	35.381	-0.008	-0.008	0.000	0.000	0.000	0.000
558	A	559	ILE	0	-0.007	0.011	34.353	-0.012	-0.012	0.000	0.000	0.000	0.000
559	A	560	GLN	0	0.020	0.007	32.283	-0.011	-0.011	0.000	0.000	0.000	0.000
560	A	561	PHE	0	0.005	0.009	30.738	-0.015	-0.015	0.000	0.000	0.000	0.000
561	A	562	GLY	0	0.025	0.023	29.755	-0.013	-0.013	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.001	-0.019	28.378	-0.020	-0.020	0.000	0.000	0.000	0.000
563	A	564	SER	0	-0.013	-0.015	26.781	-0.023	-0.023	0.000	0.000	0.000	0.000
564	A	565	TYR	0	-0.073	-0.071	24.559	-0.012	-0.012	0.000	0.000	0.000	0.000
565	A	566	GLY	0	0.035	0.025	22.427	-0.033	-0.033	0.000	0.000	0.000	0.000
566	A	567	TYR	0	-0.056	-0.059	22.267	-0.048	-0.048	0.000	0.000	0.000	0.000
567	A	568	PRO	0	0.015	0.004	22.204	0.017	0.017	0.000	0.000	0.000	0.000
568	A	569	GLN	0	0.027	-0.005	24.802	-0.016	-0.016	0.000	0.000	0.000	0.000
569	A	570	ALA	0	0.011	0.016	25.240	0.008	0.008	0.000	0.000	0.000	0.000
570	A	571	MET	0	-0.027	-0.005	22.487	-0.016	-0.016	0.000	0.000	0.000	0.000
571	A	572	MET	0	-0.040	0.001	28.027	0.007	0.007	0.000	0.000	0.000	0.000
572	A	573	GLY	0	0.040	0.047	31.374	0.011	0.011	0.000	0.000	0.000	0.000
573	A	574	ALA	0	-0.021	-0.005	34.717	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	575	HIS	0	0.010	0.014	37.165	0.008	0.008	0.000	0.000	0.000	0.000
575	A	576	VAL	0	-0.016	-0.005	40.863	0.001	0.001	0.000	0.000	0.000	0.000
576	A	577	SER	0	0.019	-0.003	43.781	0.003	0.003	0.000	0.000	0.000	0.000
577	A	578	ALA	0	0.016	0.008	46.625	0.004	0.004	0.000	0.000	0.000	0.000
578	A	579	VAL	0	-0.052	-0.018	49.193	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	580	PRO	0	-0.037	-0.034	51.721	0.003	0.003	0.000	0.000	0.000	0.000
580	A	581	ASN	0	0.006	-0.005	46.279	0.000	0.000	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.832	-0.892	49.626	-0.078	-0.078	0.000	0.000	0.000	0.000
582	A	583	GLN	0	-0.001	0.020	45.563	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	584	MET	0	-0.071	-0.016	45.925	0.002	0.002	0.000	0.000	0.000	0.000
584	A	585	GLY	0	0.018	0.012	49.121	0.002	0.002	0.000	0.000	0.000	0.000
585	A	586	ARG	1	0.681	0.812	45.058	0.096	0.096	0.000	0.000	0.000	0.000
586	A	587	ILE	0	0.008	0.001	50.395	0.000	0.000	0.000	0.000	0.000	0.000
587	A	588	THR	0	0.021	-0.001	46.050	0.001	0.001	0.000	0.000	0.000	0.000
588	A	589	SER	0	0.051	0.022	48.522	0.000	0.000	0.000	0.000	0.000	0.000
589	A	590	LEU	0	0.015	0.004	47.221	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	591	LYS	1	0.869	0.935	45.533	0.056	0.056	0.000	0.000	0.000	0.000
591	A	592	THR	0	0.003	-0.004	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	593	ARG	1	0.857	0.923	42.502	0.071	0.071	0.000	0.000	0.000	0.000
593	A	594	GLY	0	0.026	0.015	42.111	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	595	ALA	0	-0.002	-0.007	40.173	-0.004	-0.004	0.000	0.000	0.000	0.000
595	A	596	VAL	0	-0.014	0.006	37.422	-0.004	-0.004	0.000	0.000	0.000	0.000
596	A	597	ALA	0	0.006	0.009	36.779	-0.008	-0.008	0.000	0.000	0.000	0.000
597	A	598	PHE	0	-0.025	-0.022	36.618	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	599	PHE	0	-0.035	-0.013	31.505	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	600	GLY	0	0.039	0.004	31.767	-0.011	-0.011	0.000	0.000	0.000	0.000
600	A	601	ASP	-1	-0.820	-0.876	31.181	-0.160	-0.160	0.000	0.000	0.000	0.000
601	A	602	LEU	0	-0.032	-0.010	33.821	0.002	0.002	0.000	0.000	0.000	0.000
602	A	603	GLY	0	0.044	0.010	37.498	0.001	0.001	0.000	0.000	0.000	0.000
603	A	604	TYR	0	-0.089	-0.049	40.589	0.003	0.003	0.000	0.000	0.000	0.000
604	A	605	GLU	-1	-0.833	-0.934	43.051	-0.110	-0.110	0.000	0.000	0.000	0.000
605	A	606	LEU	0	0.043	0.019	46.009	0.001	0.001	0.000	0.000	0.000	0.000
606	A	607	ASP	-1	-0.718	-0.811	49.679	-0.059	-0.059	0.000	0.000	0.000	0.000
607	A	608	ILE	0	-0.002	0.002	49.768	0.003	0.003	0.000	0.000	0.000	0.000
608	A	609	THR	0	-0.124	-0.091	52.930	0.003	0.003	0.000	0.000	0.000	0.000
609	A	610	LYS	1	0.876	0.925	56.115	0.060	0.060	0.000	0.000	0.000	0.000
610	A	611	MET	0	-0.038	0.013	50.424	0.001	0.001	0.000	0.000	0.000	0.000
611	A	612	ALA	0	0.039	0.028	56.290	0.002	0.002	0.000	0.000	0.000	0.000
612	A	613	PRO	0	-0.001	-0.025	56.592	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	614	THR	0	-0.007	-0.010	56.103	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	615	GLU	-1	-0.845	-0.915	53.113	-0.055	-0.055	0.000	0.000	0.000	0.000
615	A	616	LEU	0	0.009	0.011	51.807	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	617	ASP	-1	-0.815	-0.909	51.548	-0.044	-0.044	0.000	0.000	0.000	0.000
617	A	618	GLN	0	-0.020	-0.007	48.816	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	619	VAL	0	0.039	0.022	46.773	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	620	LYS	1	0.898	0.954	46.505	0.041	0.041	0.000	0.000	0.000	0.000
620	A	621	LYS	1	0.840	0.906	46.706	0.042	0.042	0.000	0.000	0.000	0.000
621	A	622	GLN	0	0.000	0.015	43.535	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	623	VAL	0	0.044	0.031	42.235	-0.003	-0.003	0.000	0.000	0.000	0.000
623	A	624	ALA	0	-0.040	-0.021	41.744	-0.001	-0.001	0.000	0.000	0.000	0.000
624	A	625	PHE	0	-0.022	-0.015	39.277	0.001	0.001	0.000	0.000	0.000	0.000
625	A	626	TYR	0	0.044	0.017	34.849	0.000	0.000	0.000	0.000	0.000	0.000
626	A	627	LYS	1	0.822	0.890	37.115	0.067	0.067	0.000	0.000	0.000	0.000
627	A	628	CYS	0	-0.073	-0.025	37.601	0.003	0.003	0.000	0.000	0.000	0.000
628	A	629	TYR	0	-0.028	-0.012	34.837	0.004	0.004	0.000	0.000	0.000	0.000
629	A	630	ARG	1	0.770	0.880	33.559	0.090	0.090	0.000	0.000	0.000	0.000
630	A	631	GLN	0	0.004	-0.011	27.414	-0.017	-0.017	0.000	0.000	0.000	0.000
631	A	632	LEU	0	-0.069	-0.015	28.851	-0.010	-0.010	0.000	0.000	0.000	0.000
632	A	633	PHE	0	-0.006	-0.008	29.526	-0.007	-0.007	0.000	0.000	0.000	0.000
633	A	634	GLN	0	-0.003	-0.004	29.961	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	635	PHE	0	-0.011	-0.015	25.057	-0.017	-0.017	0.000	0.000	0.000	0.000
635	A	636	GLY	0	0.001	0.032	24.598	-0.008	-0.008	0.000	0.000	0.000	0.000
636	A	637	LYS	1	0.870	0.914	18.632	0.191	0.191	0.000	0.000	0.000	0.000
637	A	638	PHE	0	0.041	0.021	23.933	0.017	0.017	0.000	0.000	0.000	0.000
638	A	639	TYR	0	-0.044	-0.014	22.331	-0.022	-0.022	0.000	0.000	0.000	0.000
639	A	640	ARG	1	0.828	0.902	23.568	0.260	0.260	0.000	0.000	0.000	0.000
640	A	641	ILE	0	-0.042	-0.027	28.572	0.000	0.000	0.000	0.000	0.000	0.000
641	A	642	ASP	-1	-0.852	-0.871	31.356	-0.094	-0.094	0.000	0.000	0.000	0.000
642	A	643	SER	0	0.037	-0.006	32.202	-0.006	-0.006	0.000	0.000	0.000	0.000
643	A	644	PRO	0	0.019	0.020	34.115	0.006	0.006	0.000	0.000	0.000	0.000
644	A	645	PHE	0	-0.024	-0.020	32.904	0.000	0.000	0.000	0.000	0.000	0.000
645	A	646	VAL	0	-0.024	-0.021	32.933	-0.006	-0.006	0.000	0.000	0.000	0.000
646	A	647	GLU	-1	-0.965	-0.986	36.142	-0.085	-0.085	0.000	0.000	0.000	0.000
647	A	648	ASP	-1	-0.895	-0.948	39.557	-0.085	-0.085	0.000	0.000	0.000	0.000
648	A	649	GLY	0	0.008	0.024	39.050	0.001	0.001	0.000	0.000	0.000	0.000
649	A	650	ASN	0	-0.030	-0.012	40.100	-0.002	-0.002	0.000	0.000	0.000	0.000
650	A	651	VAL	0	-0.019	-0.012	38.784	0.004	0.004	0.000	0.000	0.000	0.000
651	A	652	THR	0	-0.039	-0.017	34.940	-0.008	-0.008	0.000	0.000	0.000	0.000
652	A	653	SER	0	-0.014	-0.052	34.818	0.005	0.005	0.000	0.000	0.000	0.000
653	A	654	TRP	0	0.027	0.015	30.406	-0.009	-0.009	0.000	0.000	0.000	0.000
654	A	655	GLN	0	-0.004	-0.002	29.795	0.012	0.012	0.000	0.000	0.000	0.000
655	A	656	VAL	0	-0.001	0.031	27.942	-0.015	-0.015	0.000	0.000	0.000	0.000
656	A	657	VAL	0	-0.032	-0.029	25.811	0.017	0.017	0.000	0.000	0.000	0.000
657	A	658	SER	0	0.027	-0.008	25.975	-0.014	-0.014	0.000	0.000	0.000	0.000
658	A	659	ASP	-1	-0.830	-0.916	21.669	-0.114	-0.114	0.000	0.000	0.000	0.000
659	A	660	ASP	-1	-0.849	-0.900	23.023	-0.009	-0.009	0.000	0.000	0.000	0.000
660	A	661	GLN	0	-0.040	-0.032	23.209	0.030	0.030	0.000	0.000	0.000	0.000
661	A	662	LYS	1	0.838	0.919	26.929	0.002	0.002	0.000	0.000	0.000	0.000
662	A	663	GLN	0	0.015	0.001	29.944	0.007	0.007	0.000	0.000	0.000	0.000
663	A	664	ALA	0	0.005	-0.002	30.010	-0.009	-0.009	0.000	0.000	0.000	0.000
664	A	665	ILE	0	0.008	0.019	31.706	0.008	0.008	0.000	0.000	0.000	0.000
665	A	666	ALA	0	-0.005	0.006	32.678	-0.010	-0.010	0.000	0.000	0.000	0.000
666	A	667	ALA	0	-0.020	-0.006	34.436	0.007	0.007	0.000	0.000	0.000	0.000
667	A	668	ARG	1	0.892	0.934	36.153	0.065	0.065	0.000	0.000	0.000	0.000
668	A	669	TYR	0	-0.034	-0.037	36.549	0.006	0.006	0.000	0.000	0.000	0.000
669	A	670	GLN	0	-0.035	-0.025	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	671	LEU	0	0.013	0.015	41.567	0.003	0.003	0.000	0.000	0.000	0.000
671	A	672	LEU	0	0.051	0.026	44.999	0.003	0.003	0.000	0.000	0.000	0.000
672	A	673	ASN	0	-0.018	-0.015	47.594	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	674	HIS	0	0.008	0.010	47.672	0.004	0.004	0.000	0.000	0.000	0.000
674	A	675	PRO	0	-0.012	-0.009	52.002	0.002	0.002	0.000	0.000	0.000	0.000
675	A	676	ASN	0	-0.068	-0.050	54.126	0.001	0.001	0.000	0.000	0.000	0.000
676	A	677	ALA	0	0.033	0.033	49.323	0.000	0.000	0.000	0.000	0.000	0.000
677	A	678	PRO	0	0.011	-0.004	47.129	0.003	0.003	0.000	0.000	0.000	0.000
678	A	679	TYR	0	-0.031	-0.015	47.292	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	680	THR	0	0.015	0.021	42.416	-0.003	-0.003	0.000	0.000	0.000	0.000
680	A	681	ARG	1	0.828	0.912	40.102	0.039	0.039	0.000	0.000	0.000	0.000
681	A	682	PHE	0	0.022	0.021	33.883	-0.004	-0.004	0.000	0.000	0.000	0.000
682	A	683	TYR	0	-0.005	0.002	33.701	0.006	0.006	0.000	0.000	0.000	0.000
683	A	684	PHE	0	0.037	0.021	32.039	-0.009	-0.009	0.000	0.000	0.000	0.000
684	A	685	LYS	1	0.874	0.933	27.002	0.093	0.093	0.000	0.000	0.000	0.000
685	A	686	GLY	0	0.050	0.016	25.060	0.002	0.002	0.000	0.000	0.000	0.000
686	A	687	LEU	0	0.022	0.032	26.014	0.006	0.006	0.000	0.000	0.000	0.000
687	A	688	ARG	1	0.833	0.898	23.279	0.003	0.003	0.000	0.000	0.000	0.000
688	A	689	PRO	0	0.025	0.002	27.166	0.003	0.003	0.000	0.000	0.000	0.000
689	A	690	ASN	0	0.019	-0.009	29.920	-0.005	-0.005	0.000	0.000	0.000	0.000
690	A	691	GLN	0	-0.028	0.008	30.866	0.009	0.009	0.000	0.000	0.000	0.000
691	A	692	ARG	1	0.855	0.913	32.694	-0.024	-0.024	0.000	0.000	0.000	0.000
692	A	693	TYR	0	-0.005	-0.025	29.917	0.001	0.001	0.000	0.000	0.000	0.000
693	A	694	GLN	0	-0.004	0.007	36.920	0.002	0.002	0.000	0.000	0.000	0.000
694	A	695	ILE	0	0.002	-0.014	37.801	-0.004	-0.004	0.000	0.000	0.000	0.000
695	A	696	ASN	0	-0.064	-0.042	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	697	ASP	-1	-0.901	-0.947	42.337	-0.030	-0.030	0.000	0.000	0.000	0.000
697	A	698	ASP	-1	-0.745	-0.819	43.516	-0.019	-0.019	0.000	0.000	0.000	0.000
698	A	699	PRO	0	-0.035	-0.021	44.441	0.001	0.001	0.000	0.000	0.000	0.000
699	A	700	SER	0	-0.065	-0.041	44.169	0.005	0.005	0.000	0.000	0.000	0.000
700	A	701	THR	0	-0.072	-0.040	40.662	-0.001	-0.001	0.000	0.000	0.000	0.000
701	A	702	TYR	0	-0.036	-0.026	38.366	0.002	0.002	0.000	0.000	0.000	0.000
702	A	703	TYR	0	-0.050	-0.059	34.628	0.001	0.001	0.000	0.000	0.000	0.000
703	A	704	GLY	0	0.021	0.001	31.833	-0.006	-0.006	0.000	0.000	0.000	0.000
704	A	705	ASP	-1	-0.873	-0.942	32.007	-0.008	-0.008	0.000	0.000	0.000	0.000
705	A	706	GLU	-1	-0.842	-0.898	32.891	-0.012	-0.012	0.000	0.000	0.000	0.000
706	A	707	LEU	0	-0.016	-0.008	34.236	-0.006	-0.006	0.000	0.000	0.000	0.000
707	A	708	MET	0	-0.074	-0.015	28.025	-0.013	-0.013	0.000	0.000	0.000	0.000
708	A	709	ASN	0	-0.058	-0.032	31.634	-0.012	-0.012	0.000	0.000	0.000	0.000
709	A	710	ALA	0	-0.024	-0.010	34.079	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	711	GLY	0	0.003	0.012	36.930	-0.003	-0.003	0.000	0.000	0.000	0.000
711	A	712	TYR	0	-0.047	-0.042	37.859	0.003	0.003	0.000	0.000	0.000	0.000
712	A	713	PHE	0	-0.017	-0.016	40.135	-0.004	-0.004	0.000	0.000	0.000	0.000
713	A	714	VAL	0	0.003	-0.004	41.325	0.000	0.000	0.000	0.000	0.000	0.000
714	A	715	PRO	0	-0.013	-0.012	44.472	0.000	0.000	0.000	0.000	0.000	0.000
715	A	716	THR	0	0.030	0.007	47.549	-0.003	-0.003	0.000	0.000	0.000	0.000
716	A	717	ILE	0	0.001	0.016	45.775	0.002	0.002	0.000	0.000	0.000	0.000
717	A	718	LEU	0	-0.008	0.006	50.115	0.000	0.000	0.000	0.000	0.000	0.000
718	A	719	ALA	0	0.010	0.002	53.960	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	720	ASP	-1	-0.784	-0.892	56.005	-0.041	-0.041	0.000	0.000	0.000	0.000
720	A	721	GLY	0	-0.040	-0.013	58.666	0.002	0.002	0.000	0.000	0.000	0.000
721	A	722	GLN	0	-0.094	-0.044	57.772	0.000	0.000	0.000	0.000	0.000	0.000
722	A	723	GLU	-1	-0.852	-0.907	52.397	-0.054	-0.054	0.000	0.000	0.000	0.000
723	A	724	SER	0	-0.029	-0.034	53.189	0.002	0.002	0.000	0.000	0.000	0.000
724	A	725	LYS	1	0.742	0.832	51.329	0.048	0.048	0.000	0.000	0.000	0.000
725	A	726	ASP	-1	-0.830	-0.898	49.184	-0.062	-0.062	0.000	0.000	0.000	0.000
726	A	727	PHE	0	0.002	-0.018	45.429	0.000	0.000	0.000	0.000	0.000	0.000
727	A	728	TYR	0	-0.005	0.039	46.019	0.000	0.000	0.000	0.000	0.000	0.000
728	A	729	THR	0	0.041	0.001	41.003	-0.005	-0.005	0.000	0.000	0.000	0.000
729	A	730	GLN	0	-0.052	-0.016	41.973	0.003	0.003	0.000	0.000	0.000	0.000
730	A	731	LEU	0	0.050	0.021	38.820	-0.005	-0.005	0.000	0.000	0.000	0.000
731	A	732	PHE	0	-0.006	-0.001	37.177	0.007	0.007	0.000	0.000	0.000	0.000
732	A	733	VAL	0	0.061	0.040	36.523	-0.005	-0.005	0.000	0.000	0.000	0.000
733	A	734	VAL	0	-0.025	-0.003	34.025	0.006	0.006	0.000	0.000	0.000	0.000
734	A	735	THR	0	0.038	0.005	34.556	-0.004	-0.004	0.000	0.000	0.000	0.000
735	A	736	ALA	0	-0.015	-0.005	32.984	0.004	0.004	0.000	0.000	0.000	0.000
736	A	737	ILE	0	-0.013	-0.009	35.134	0.001	0.001	0.000	0.000	0.000	0.000
737	A	738	LEU	0	-0.053	-0.029	33.080	0.006	0.006	0.000	0.000	0.000	0.000
738	A	739	GLU	-1	-0.850	-0.896	36.408	0.021	0.021	0.000	0.000	0.000	0.000
739	A	740	HIS	0	-0.028	-0.021	36.050	0.001	0.001	0.000	0.000	0.000	0.000
740	A	741	HIS	0	0.006	-0.014	37.946	-0.006	-0.006	0.000	0.000	0.000	0.000
741	A	742	HIS	0	-0.031	-0.002	38.060	0.007	0.007	0.000	0.000	0.000	0.000
742	A	743	HIS	0	0.045	0.060	34.580	-0.005	-0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)