FMO DATABASE

FMODB ID: 3Q2RL

Calculation Name: 2Q06-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q06

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PX50

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8716569.809115
FMO2-HF: Nuclear repulsion	8527449.448053
FMO2-HF: Total energy	-189120.361062
FMO2-MP2: Total energy	-189659.498631

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:22:ALA)

Summations of interaction energy for fragment #1(A:22:ALA)

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.
-6.398	-2.411	4.2	-2.509	-5.68	0.027

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.012

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	24	GLU	-1	-0.895	-0.937	2.010	2.314	3.917	3.392	-1.375	-3.621	0.017
4	A	25	ILE	0	0.002	0.003	2.425	-6.321	-4.137	0.807	-1.081	-1.910	0.010
5	A	26	ARG	1	0.801	0.883	4.287	-1.176	-0.976	0.001	-0.053	-0.149	0.000
6	A	27	ALA	0	0.080	0.037	6.663	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	28	SER	0	-0.024	-0.020	6.843	-0.407	-0.407	0.000	0.000	0.000	0.000
8	A	29	VAL	0	-0.029	-0.013	8.686	-0.232	-0.232	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.041	0.014	10.648	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	31	ARG	1	0.821	0.903	12.189	-0.518	-0.518	0.000	0.000	0.000	0.000
11	A	32	MET	0	-0.057	-0.026	13.499	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	33	VAL	0	-0.004	-0.003	14.997	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.074	0.021	16.589	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	35	GLY	0	-0.033	0.000	17.878	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	36	ILE	0	-0.078	-0.044	19.478	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.047	0.023	21.215	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	38	ARG	1	0.940	0.972	18.389	-0.250	-0.250	0.000	0.000	0.000	0.000
18	A	39	PHE	0	0.014	0.003	24.087	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	40	TYR	0	-0.013	-0.018	25.725	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.055	0.037	26.348	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	42	GLN	0	-0.032	-0.017	28.431	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	43	MET	0	-0.039	-0.030	29.964	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	44	CYS	0	-0.035	-0.030	31.006	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	45	THR	0	0.063	0.040	33.514	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	46	GLU	-1	-0.975	-0.973	34.567	0.064	0.064	0.000	0.000	0.000	0.000
26	A	47	LEU	0	-0.048	-0.021	35.049	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	48	LYS	1	0.841	0.899	38.325	-0.059	-0.059	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.026	0.007	35.434	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	50	SER	0	0.040	0.022	37.909	0.002	0.002	0.000	0.000	0.000	0.000
30	A	51	ASP	-1	-0.731	-0.854	35.315	0.043	0.043	0.000	0.000	0.000	0.000
31	A	52	GLN	0	-0.016	-0.009	35.823	0.001	0.001	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.824	-0.931	37.118	0.033	0.033	0.000	0.000	0.000	0.000
33	A	54	GLY	0	0.010	0.016	33.873	0.001	0.001	0.000	0.000	0.000	0.000
34	A	55	ARG	1	0.845	0.894	32.045	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.047	0.001	32.741	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	57	ILE	0	0.047	0.013	29.650	0.004	0.004	0.000	0.000	0.000	0.000
37	A	58	GLN	0	0.016	0.000	32.423	0.004	0.004	0.000	0.000	0.000	0.000
38	A	59	ASN	0	0.062	0.037	34.847	0.001	0.001	0.000	0.000	0.000	0.000
39	A	60	SER	0	0.016	0.002	28.572	0.005	0.005	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.050	-0.022	30.019	0.005	0.005	0.000	0.000	0.000	0.000
41	A	62	THR	0	-0.076	-0.057	31.229	0.003	0.003	0.000	0.000	0.000	0.000
42	A	63	ILE	0	0.086	0.041	29.364	0.003	0.003	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.707	-0.816	26.247	0.067	0.067	0.000	0.000	0.000	0.000
44	A	65	ARG	1	0.864	0.926	28.473	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	66	MET	0	-0.022	-0.014	30.516	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	67	VAL	0	0.018	0.017	26.242	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	LEU	0	-0.041	-0.020	24.672	0.003	0.003	0.000	0.000	0.000	0.000
48	A	69	SER	0	-0.069	-0.025	28.386	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.005	0.006	30.752	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	71	PHE	0	-0.038	-0.036	26.109	0.006	0.006	0.000	0.000	0.000	0.000
51	A	72	ASP	-1	-0.871	-0.881	28.875	0.067	0.067	0.000	0.000	0.000	0.000
52	A	73	GLU	-1	-0.751	-0.851	29.970	0.075	0.075	0.000	0.000	0.000	0.000
53	A	74	ARG	1	0.908	0.945	31.923	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.763	0.856	27.096	-0.086	-0.086	0.000	0.000	0.000	0.000
55	A	76	ASN	0	0.052	0.017	24.625	0.001	0.001	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.886	0.929	27.225	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	78	TYR	0	-0.008	-0.008	29.738	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.867	0.915	44.445	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	88	ASP	-1	-0.831	-0.934	41.209	0.043	0.043	0.000	0.000	0.000	0.000
60	A	89	PRO	0	0.008	0.043	42.879	0.000	0.000	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.894	0.952	38.466	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.854	0.890	38.470	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	92	THR	0	0.010	-0.010	34.146	0.000	0.000	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.058	0.036	37.385	0.002	0.002	0.000	0.000	0.000	0.000
65	A	94	GLY	0	-0.021	-0.013	37.279	0.001	0.001	0.000	0.000	0.000	0.000
66	A	95	PRO	0	-0.028	-0.025	38.610	0.000	0.000	0.000	0.000	0.000	0.000
67	A	96	ILE	0	0.054	0.053	36.548	0.002	0.002	0.000	0.000	0.000	0.000
68	A	97	TYR	0	0.007	-0.017	38.391	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	98	ARG	1	0.857	0.911	40.637	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	99	ARG	1	0.893	0.956	43.163	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	100	ARG	1	0.820	0.882	45.048	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	101	ASP	-1	-0.910	-0.938	48.211	0.019	0.019	0.000	0.000	0.000	0.000
73	A	102	GLY	0	0.058	0.033	49.812	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.850	0.916	48.728	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	104	TRP	0	0.037	0.006	39.939	0.003	0.003	0.000	0.000	0.000	0.000
76	A	105	VAL	0	0.009	0.008	45.357	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	106	ARG	1	0.837	0.918	42.870	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.792	-0.874	43.195	0.031	0.031	0.000	0.000	0.000	0.000
79	A	108	LEU	0	-0.067	-0.029	41.708	0.002	0.002	0.000	0.000	0.000	0.000
80	A	109	ILE	0	0.036	0.039	37.657	0.000	0.000	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.017	-0.029	40.289	0.000	0.000	0.000	0.000	0.000	0.000
82	A	111	TYR	0	0.050	0.028	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	112	ASP	-1	-0.789	-0.869	37.946	0.054	0.054	0.000	0.000	0.000	0.000
84	A	113	LYS	1	0.923	0.965	33.758	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.821	-0.924	33.092	0.073	0.073	0.000	0.000	0.000	0.000
86	A	115	GLU	-1	-0.820	-0.888	33.885	0.084	0.084	0.000	0.000	0.000	0.000
87	A	116	ILE	0	-0.001	-0.011	30.076	0.005	0.005	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.817	0.901	29.104	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.864	0.923	28.622	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	119	ILE	0	-0.003	0.008	28.484	0.009	0.009	0.000	0.000	0.000	0.000
91	A	120	TRP	0	0.005	-0.004	20.452	0.006	0.006	0.000	0.000	0.000	0.000
92	A	121	ARG	1	0.915	0.935	24.182	-0.131	-0.131	0.000	0.000	0.000	0.000
93	A	122	GLN	0	0.015	0.013	23.892	0.025	0.025	0.000	0.000	0.000	0.000
94	A	123	ALA	0	-0.061	-0.014	24.276	0.003	0.003	0.000	0.000	0.000	0.000
95	A	124	ASN	0	-0.077	-0.053	19.787	0.036	0.036	0.000	0.000	0.000	0.000
96	A	125	ASN	0	-0.014	-0.001	19.541	0.040	0.040	0.000	0.000	0.000	0.000
97	A	126	GLY	0	0.060	0.041	20.952	0.014	0.014	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.798	-0.856	17.376	0.393	0.393	0.000	0.000	0.000	0.000
99	A	128	ASP	-1	-0.845	-0.937	21.310	0.167	0.167	0.000	0.000	0.000	0.000
100	A	129	ALA	0	0.100	0.065	16.334	0.000	0.000	0.000	0.000	0.000	0.000
101	A	130	THR	0	0.001	-0.014	17.989	0.010	0.010	0.000	0.000	0.000	0.000
102	A	131	ALA	0	0.015	0.014	14.620	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	132	GLY	0	0.069	0.028	16.714	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	133	LEU	0	-0.014	-0.012	18.705	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	134	THR	0	-0.073	-0.049	18.222	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	135	HIS	0	0.082	0.042	17.195	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	136	MET	0	0.030	0.022	19.044	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	137	MET	0	-0.046	-0.002	22.145	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.056	-0.042	18.298	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	139	TRP	0	0.021	0.004	22.341	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	140	HIS	0	-0.054	-0.038	23.690	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	141	SER	0	0.043	0.022	25.222	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	142	ASN	0	0.042	0.061	21.263	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.054	0.011	25.758	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	144	ASN	0	-0.025	-0.024	28.636	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.838	-0.890	26.871	0.002	0.002	0.000	0.000	0.000	0.000
117	A	146	ALA	0	0.022	0.021	29.310	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	147	THR	0	-0.036	-0.015	31.092	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	148	TYR	0	-0.035	-0.041	33.896	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	149	GLN	0	0.150	0.078	34.995	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.813	0.892	30.335	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	151	THR	0	0.068	0.027	37.160	0.001	0.001	0.000	0.000	0.000	0.000
123	A	152	ARG	1	0.994	0.994	39.807	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	153	ALA	0	-0.087	-0.059	37.637	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	LEU	0	0.065	0.027	35.190	0.001	0.001	0.000	0.000	0.000	0.000
126	A	155	VAL	0	0.085	0.051	38.881	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	156	ARG	1	0.917	0.967	40.866	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	157	THR	0	-0.042	-0.019	37.166	0.001	0.001	0.000	0.000	0.000	0.000
129	A	158	GLY	0	-0.016	-0.007	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	MET	0	-0.038	-0.006	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	160	ASP	-1	-0.774	-0.899	39.072	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.013	-0.004	38.278	0.000	0.000	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.930	0.964	38.357	0.015	0.015	0.000	0.000	0.000	0.000
134	A	163	MET	0	-0.032	0.003	34.454	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	164	CYS	0	0.041	0.026	33.539	0.000	0.000	0.000	0.000	0.000	0.000
136	A	165	SER	0	0.025	0.030	30.454	0.002	0.002	0.000	0.000	0.000	0.000
137	A	166	LEU	0	0.006	0.013	28.930	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	167	MET	0	-0.108	-0.033	28.877	0.001	0.001	0.000	0.000	0.000	0.000
139	A	168	GLN	0	0.063	0.035	22.743	0.009	0.009	0.000	0.000	0.000	0.000
140	A	169	GLY	0	0.025	0.006	25.353	0.002	0.002	0.000	0.000	0.000	0.000
141	A	170	SER	0	-0.031	-0.034	26.399	0.004	0.004	0.000	0.000	0.000	0.000
142	A	171	THR	0	-0.087	-0.051	28.918	0.001	0.001	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.042	-0.011	22.790	0.005	0.005	0.000	0.000	0.000	0.000
144	A	173	PRO	0	0.045	0.062	26.363	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	174	ARG	1	1.023	1.001	27.479	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.872	0.923	25.394	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	176	SER	0	0.056	0.011	23.428	0.008	0.008	0.000	0.000	0.000	0.000
148	A	177	GLY	0	0.045	0.022	20.113	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	178	ALA	0	0.085	0.066	17.693	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	179	ALA	0	0.021	0.002	14.608	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	180	GLY	0	-0.020	-0.033	16.393	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	181	ALA	0	-0.031	-0.026	19.741	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	182	ALA	0	-0.032	-0.008	16.504	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	183	ILE	0	0.015	0.005	18.029	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	184	LYS	1	0.809	0.916	20.562	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	185	GLY	0	0.103	0.053	23.207	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	186	VAL	0	0.012	-0.001	25.516	0.005	0.005	0.000	0.000	0.000	0.000
158	A	187	GLY	0	0.074	0.026	27.610	0.003	0.003	0.000	0.000	0.000	0.000
159	A	188	THR	0	-0.062	-0.061	27.315	0.003	0.003	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.008	-0.008	25.182	0.004	0.004	0.000	0.000	0.000	0.000
161	A	190	VAL	0	0.045	0.031	28.688	0.003	0.003	0.000	0.000	0.000	0.000
162	A	191	MET	0	0.005	0.013	31.813	0.003	0.003	0.000	0.000	0.000	0.000
163	A	192	GLU	-1	-0.856	-0.918	28.496	0.018	0.018	0.000	0.000	0.000	0.000
164	A	193	LEU	0	-0.006	-0.001	29.868	0.003	0.003	0.000	0.000	0.000	0.000
165	A	194	ILE	0	0.054	0.036	33.491	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.901	0.952	35.583	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	196	MET	0	-0.062	-0.040	33.529	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.055	0.019	36.465	0.001	0.001	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.905	0.973	39.182	0.002	0.002	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.798	0.879	39.922	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	200	GLY	0	-0.014	-0.005	41.342	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	ILE	0	-0.026	0.024	42.410	0.000	0.000	0.000	0.000	0.000	0.000
173	A	202	ASN	0	-0.040	-0.033	44.890	0.001	0.001	0.000	0.000	0.000	0.000
174	A	203	ASP	-1	-0.809	-0.880	44.845	0.011	0.011	0.000	0.000	0.000	0.000
175	A	204	ARG	1	0.922	0.962	45.979	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	205	ASN	0	0.019	-0.004	44.911	0.000	0.000	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.017	0.027	37.309	0.001	0.001	0.000	0.000	0.000	0.000
178	A	207	TRP	0	-0.028	-0.015	36.439	0.002	0.002	0.000	0.000	0.000	0.000
179	A	208	ARG	1	0.971	0.974	40.993	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	209	GLY	0	0.060	0.035	42.184	0.001	0.001	0.000	0.000	0.000	0.000
181	A	210	GLU	-1	-0.752	-0.854	40.207	0.024	0.024	0.000	0.000	0.000	0.000
182	A	211	ASN	0	0.058	0.019	38.251	0.003	0.003	0.000	0.000	0.000	0.000
183	A	212	GLY	0	-0.027	0.005	37.873	0.000	0.000	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.947	0.960	35.823	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	214	ARG	1	0.880	0.920	33.960	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	215	THR	0	-0.021	-0.033	33.063	0.003	0.003	0.000	0.000	0.000	0.000
187	A	216	ARG	1	0.775	0.896	34.720	0.000	0.000	0.000	0.000	0.000	0.000
188	A	217	ILE	0	0.013	0.004	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	ALA	0	-0.089	-0.039	29.403	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	219	TYR	0	0.044	0.006	29.366	0.000	0.000	0.000	0.000	0.000	0.000
191	A	220	GLU	-1	-0.754	-0.868	30.123	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	221	ARG	1	0.940	0.964	23.752	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	222	MET	0	-0.019	-0.006	25.471	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	223	CYS	0	0.027	0.029	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	224	ASN	0	0.050	0.016	24.171	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	225	ILE	0	-0.021	0.004	20.882	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	226	LEU	0	0.014	0.002	22.699	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	227	LYS	1	0.813	0.909	25.130	0.039	0.039	0.000	0.000	0.000	0.000
199	A	228	GLY	0	-0.038	-0.023	21.379	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	229	LYS	1	0.794	0.869	20.804	0.009	0.009	0.000	0.000	0.000	0.000
201	A	230	PHE	0	0.000	0.008	22.267	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.055	0.066	22.184	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	232	THR	0	0.014	-0.003	24.977	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	233	ALA	0	0.035	0.000	27.611	0.001	0.001	0.000	0.000	0.000	0.000
205	A	234	ALA	0	0.089	0.038	28.797	0.004	0.004	0.000	0.000	0.000	0.000
206	A	235	GLN	0	0.045	0.045	29.120	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	LYS	1	0.815	0.896	22.249	0.085	0.085	0.000	0.000	0.000	0.000
208	A	237	ALA	0	-0.001	-0.006	28.710	0.004	0.004	0.000	0.000	0.000	0.000
209	A	238	MET	0	-0.009	0.015	31.678	0.005	0.005	0.000	0.000	0.000	0.000
210	A	239	MET	0	-0.048	-0.023	28.741	0.005	0.005	0.000	0.000	0.000	0.000
211	A	240	ASP	-1	-0.801	-0.866	29.949	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	241	GLN	0	0.054	0.021	32.172	0.004	0.004	0.000	0.000	0.000	0.000
213	A	242	VAL	0	0.003	0.017	33.875	0.003	0.003	0.000	0.000	0.000	0.000
214	A	243	ARG	1	0.832	0.908	29.444	0.025	0.025	0.000	0.000	0.000	0.000
215	A	244	GLU	-1	-0.987	-0.981	33.684	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	245	SER	0	0.069	0.040	36.125	0.001	0.001	0.000	0.000	0.000	0.000
217	A	246	ARG	1	0.868	0.907	35.507	0.004	0.004	0.000	0.000	0.000	0.000
218	A	247	ASN	0	-0.059	-0.027	40.005	0.001	0.001	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.034	0.053	38.031	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	249	GLY	0	0.049	-0.035	41.076	0.002	0.002	0.000	0.000	0.000	0.000
221	A	250	ASN	0	0.022	0.004	41.970	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	ALA	0	0.071	0.042	42.973	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	252	GLU	-1	-0.765	-0.886	38.306	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	253	ILE	0	-0.075	-0.049	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.895	-0.959	39.044	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	255	ASP	-1	-0.791	-0.856	37.492	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.035	-0.016	32.985	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	257	ILE	0	0.008	0.009	34.939	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	258	PHE	0	-0.027	0.009	36.761	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	259	LEU	0	0.032	-0.001	31.861	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.018	-0.004	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	261	ARG	1	0.899	0.925	33.227	0.016	0.016	0.000	0.000	0.000	0.000
233	A	262	SER	0	-0.001	-0.009	32.953	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	263	ALA	0	-0.030	-0.023	29.257	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.058	-0.029	30.135	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	265	ILE	0	0.016	0.014	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	266	LEU	0	0.050	0.004	30.007	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.948	1.001	26.535	0.062	0.062	0.000	0.000	0.000	0.000
239	A	268	GLY	0	-0.059	-0.039	24.945	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	269	SER	0	-0.046	-0.034	19.365	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	270	ILE	0	-0.041	-0.008	20.070	0.005	0.005	0.000	0.000	0.000	0.000
242	A	271	ALA	0	-0.053	-0.039	16.220	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	272	HIS	0	0.075	0.051	17.188	0.022	0.022	0.000	0.000	0.000	0.000
244	A	273	LYS	1	0.879	0.948	13.465	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	274	SER	0	0.022	0.015	17.047	0.001	0.001	0.000	0.000	0.000	0.000
246	A	275	CYS	0	-0.078	-0.044	18.029	0.009	0.009	0.000	0.000	0.000	0.000
247	A	276	LEU	0	0.025	0.016	20.267	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	277	PRO	0	0.026	0.006	22.916	0.010	0.010	0.000	0.000	0.000	0.000
249	A	278	ALA	0	0.002	-0.014	24.202	0.004	0.004	0.000	0.000	0.000	0.000
250	A	279	CYS	0	-0.017	0.001	25.281	0.005	0.005	0.000	0.000	0.000	0.000
251	A	280	VAL	0	0.026	0.027	23.525	0.001	0.001	0.000	0.000	0.000	0.000
252	A	281	TYR	0	0.027	0.006	18.537	0.002	0.002	0.000	0.000	0.000	0.000
253	A	282	GLY	0	-0.002	0.002	22.854	0.009	0.009	0.000	0.000	0.000	0.000
254	A	283	LEU	0	0.037	0.008	25.871	0.003	0.003	0.000	0.000	0.000	0.000
255	A	284	ALA	0	-0.022	-0.002	22.582	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	285	VAL	0	0.007	-0.007	21.448	0.003	0.003	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.042	-0.012	23.921	0.001	0.001	0.000	0.000	0.000	0.000
258	A	287	SER	0	-0.075	-0.047	26.370	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	288	GLY	0	0.019	0.020	24.789	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	289	TYR	0	-0.055	-0.017	16.354	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	290	ASP	-1	-0.799	-0.901	16.987	0.237	0.237	0.000	0.000	0.000	0.000
262	A	291	PHE	0	-0.017	-0.037	15.822	0.004	0.004	0.000	0.000	0.000	0.000
263	A	292	GLU	-1	-0.942	-0.941	12.116	0.450	0.450	0.000	0.000	0.000	0.000
264	A	293	ARG	1	0.850	0.926	12.012	-0.258	-0.258	0.000	0.000	0.000	0.000
265	A	294	GLU	-1	-0.916	-0.947	12.576	0.096	0.096	0.000	0.000	0.000	0.000
266	A	295	GLY	0	-0.027	0.001	10.644	-0.041	-0.041	0.000	0.000	0.000	0.000
267	A	296	TYR	0	-0.011	-0.029	10.854	-0.082	-0.082	0.000	0.000	0.000	0.000
268	A	297	SER	0	0.000	0.000	10.014	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	298	LEU	0	0.014	-0.006	11.451	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	299	VAL	0	0.005	-0.012	11.387	0.005	0.005	0.000	0.000	0.000	0.000
271	A	300	GLY	0	0.043	0.037	13.646	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	301	ILE	0	0.100	0.076	14.422	0.028	0.028	0.000	0.000	0.000	0.000
273	A	302	ASP	-1	-0.788	-0.891	13.640	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	303	PRO	0	-0.055	-0.031	15.781	0.016	0.016	0.000	0.000	0.000	0.000
275	A	304	PHE	0	0.037	0.011	18.969	0.008	0.008	0.000	0.000	0.000	0.000
276	A	305	ARG	1	0.813	0.871	15.745	0.050	0.050	0.000	0.000	0.000	0.000
277	A	306	LEU	0	-0.023	-0.005	20.070	0.008	0.008	0.000	0.000	0.000	0.000
278	A	307	LEU	0	-0.016	-0.017	22.351	0.005	0.005	0.000	0.000	0.000	0.000
279	A	308	GLN	0	-0.010	0.006	24.820	0.002	0.002	0.000	0.000	0.000	0.000
280	A	309	ASN	0	-0.077	-0.030	24.533	0.001	0.001	0.000	0.000	0.000	0.000
281	A	310	SER	0	0.011	0.012	26.281	0.007	0.007	0.000	0.000	0.000	0.000
282	A	311	GLN	0	0.019	0.029	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	312	VAL	0	0.027	0.000	28.901	0.005	0.005	0.000	0.000	0.000	0.000
284	A	313	PHE	0	-0.020	-0.003	32.135	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	314	SER	0	-0.049	-0.040	34.953	0.002	0.002	0.000	0.000	0.000	0.000
286	A	315	LEU	0	0.026	0.009	36.973	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	316	ILE	0	-0.070	-0.046	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	317	ARG	1	0.727	0.834	40.327	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	318	PRO	0	0.032	0.012	45.114	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	319	ASN	0	0.008	0.004	48.333	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	320	GLU	-1	-0.716	-0.843	42.112	0.010	0.010	0.000	0.000	0.000	0.000
292	A	321	ASN	0	0.049	0.032	42.348	0.000	0.000	0.000	0.000	0.000	0.000
293	A	322	PRO	0	0.088	0.042	40.071	0.000	0.000	0.000	0.000	0.000	0.000
294	A	323	ALA	0	0.059	0.037	38.228	0.000	0.000	0.000	0.000	0.000	0.000
295	A	324	HIS	0	0.040	0.013	36.991	0.000	0.000	0.000	0.000	0.000	0.000
296	A	325	LYS	1	0.788	0.900	35.853	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	326	SER	0	-0.015	-0.023	33.937	0.001	0.001	0.000	0.000	0.000	0.000
298	A	327	GLN	0	-0.044	-0.018	32.385	0.000	0.000	0.000	0.000	0.000	0.000
299	A	328	LEU	0	0.003	0.007	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	329	VAL	0	0.012	-0.006	29.262	0.001	0.001	0.000	0.000	0.000	0.000
301	A	330	TRP	0	0.018	0.016	26.749	0.003	0.003	0.000	0.000	0.000	0.000
302	A	331	MET	0	0.027	0.014	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	332	ALA	0	-0.053	-0.002	26.414	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	333	CYS	0	-0.067	-0.037	24.268	0.005	0.005	0.000	0.000	0.000	0.000
305	A	334	HIS	1	0.828	0.918	21.351	0.024	0.024	0.000	0.000	0.000	0.000
306	A	335	SER	0	-0.045	-0.028	21.679	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	336	ALA	0	0.044	0.012	23.643	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	337	ALA	0	-0.044	-0.012	26.041	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	338	PHE	0	-0.038	-0.042	27.252	0.002	0.002	0.000	0.000	0.000	0.000
310	A	339	GLU	-1	-0.888	-0.927	25.121	-0.069	-0.069	0.000	0.000	0.000	0.000
311	A	340	ASP	-1	-0.768	-0.854	28.363	-0.040	-0.040	0.000	0.000	0.000	0.000
312	A	341	LEU	0	-0.006	-0.029	30.561	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	342	ARG	1	0.911	0.977	32.718	0.046	0.046	0.000	0.000	0.000	0.000
314	A	343	VAL	0	0.081	0.041	26.940	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	SER	0	-0.051	-0.013	28.437	0.000	0.000	0.000	0.000	0.000	0.000
316	A	345	SER	0	-0.021	-0.050	29.472	0.003	0.003	0.000	0.000	0.000	0.000
317	A	346	PHE	0	-0.048	-0.009	28.893	0.001	0.001	0.000	0.000	0.000	0.000
318	A	347	ILE	0	-0.015	-0.010	24.880	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	ARG	1	0.842	0.921	28.126	0.017	0.017	0.000	0.000	0.000	0.000
320	A	349	GLY	0	0.046	0.011	30.072	0.002	0.002	0.000	0.000	0.000	0.000
321	A	350	THR	0	-0.040	-0.017	32.965	0.002	0.002	0.000	0.000	0.000	0.000
322	A	351	ARG	1	0.924	0.949	34.521	0.019	0.019	0.000	0.000	0.000	0.000
323	A	352	VAL	0	-0.029	-0.018	31.459	0.003	0.003	0.000	0.000	0.000	0.000
324	A	353	ILE	0	-0.001	-0.008	34.917	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	354	PRO	0	0.109	0.049	36.738	0.001	0.001	0.000	0.000	0.000	0.000
326	A	355	ARG	1	0.834	0.920	35.774	0.004	0.004	0.000	0.000	0.000	0.000
327	A	356	GLY	0	-0.030	-0.030	38.403	0.002	0.002	0.000	0.000	0.000	0.000
328	A	357	GLN	0	0.041	0.030	41.347	0.000	0.000	0.000	0.000	0.000	0.000
329	A	358	LEU	0	-0.078	-0.027	36.329	0.001	0.001	0.000	0.000	0.000	0.000
330	A	359	SER	0	0.010	0.013	41.039	0.001	0.001	0.000	0.000	0.000	0.000
331	A	360	THR	0	0.003	-0.011	38.025	0.002	0.002	0.000	0.000	0.000	0.000
332	A	361	ARG	1	0.851	0.925	40.577	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	362	GLY	0	0.016	-0.003	37.017	0.000	0.000	0.000	0.000	0.000	0.000
334	A	363	VAL	0	0.054	0.034	32.999	0.000	0.000	0.000	0.000	0.000	0.000
335	A	364	GLN	0	-0.034	-0.016	33.776	0.002	0.002	0.000	0.000	0.000	0.000
336	A	365	ILE	0	0.017	0.010	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	366	ALA	0	-0.003	0.010	40.935	0.002	0.002	0.000	0.000	0.000	0.000
338	A	367	SER	0	0.001	-0.017	42.824	0.000	0.000	0.000	0.000	0.000	0.000
339	A	368	ASN	0	-0.028	-0.018	45.540	0.000	0.000	0.000	0.000	0.000	0.000
340	A	369	GLU	-1	-0.701	-0.814	44.187	0.014	0.014	0.000	0.000	0.000	0.000
341	A	370	ASN	0	0.035	0.018	47.252	0.002	0.002	0.000	0.000	0.000	0.000
342	A	371	VAL	0	-0.004	-0.037	44.318	0.000	0.000	0.000	0.000	0.000	0.000
343	A	372	GLU	-1	-0.816	-0.881	47.412	0.015	0.015	0.000	0.000	0.000	0.000
344	A	373	ALA	0	-0.022	-0.008	49.353	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	374	MET	0	-0.080	-0.026	44.217	0.000	0.000	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.776	-0.851	45.249	0.013	0.013	0.000	0.000	0.000	0.000
347	A	376	SER	0	-0.062	-0.053	40.061	0.001	0.001	0.000	0.000	0.000	0.000
348	A	377	SER	0	-0.005	-0.007	39.122	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	378	THR	0	-0.005	-0.004	35.038	0.003	0.003	0.000	0.000	0.000	0.000
350	A	379	LEU	0	-0.029	0.001	32.362	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.791	-0.892	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	381	LEU	0	-0.009	-0.020	28.121	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	382	ARG	1	0.878	0.941	27.790	0.004	0.004	0.000	0.000	0.000	0.000
354	A	383	SER	0	-0.065	-0.033	26.183	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	384	ARG	1	0.807	0.876	28.284	0.046	0.046	0.000	0.000	0.000	0.000
356	A	385	TYR	0	-0.013	-0.004	25.771	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	386	TRP	0	-0.035	-0.016	16.356	0.006	0.006	0.000	0.000	0.000	0.000
358	A	387	ALA	0	0.074	0.034	20.827	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	388	ILE	0	0.025	0.018	14.862	0.003	0.003	0.000	0.000	0.000	0.000
360	A	389	ARG	1	0.770	0.884	16.572	0.095	0.095	0.000	0.000	0.000	0.000
361	A	390	THR	0	0.013	0.015	15.687	-0.025	-0.025	0.000	0.000	0.000	0.000
362	A	391	ARG	1	0.931	0.955	11.738	0.254	0.254	0.000	0.000	0.000	0.000
363	A	392	SER	0	0.012	-0.007	17.080	0.005	0.005	0.000	0.000	0.000	0.000
364	A	393	GLY	0	0.062	0.025	19.630	0.011	0.011	0.000	0.000	0.000	0.000
365	A	394	GLY	0	-0.021	0.008	22.846	0.009	0.009	0.000	0.000	0.000	0.000
366	A	395	ASN	0	-0.029	-0.021	24.051	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	396	THR	0	0.020	-0.001	26.552	0.007	0.007	0.000	0.000	0.000	0.000
368	A	397	ASN	0	-0.041	-0.034	28.135	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	398	GLN	0	0.049	0.015	30.565	0.001	0.001	0.000	0.000	0.000	0.000
370	A	399	GLN	0	-0.005	0.025	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	400	ARG	1	0.926	0.955	27.554	0.086	0.086	0.000	0.000	0.000	0.000
372	A	401	ALA	0	0.059	0.016	33.913	0.003	0.003	0.000	0.000	0.000	0.000
373	A	402	SER	0	-0.009	0.003	36.794	0.000	0.000	0.000	0.000	0.000	0.000
374	A	403	ALA	0	0.026	0.009	39.911	0.002	0.002	0.000	0.000	0.000	0.000
375	A	404	GLY	0	-0.016	0.018	42.464	0.001	0.001	0.000	0.000	0.000	0.000
376	A	405	GLN	0	0.001	0.000	45.549	0.000	0.000	0.000	0.000	0.000	0.000
377	A	406	ILE	0	0.015	-0.006	46.032	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	407	SER	0	0.012	-0.008	50.310	0.001	0.001	0.000	0.000	0.000	0.000
379	A	408	VAL	0	0.037	0.030	53.972	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	409	GLN	0	0.022	0.008	57.208	0.001	0.001	0.000	0.000	0.000	0.000
381	A	410	PRO	0	-0.052	-0.005	59.653	0.000	0.000	0.000	0.000	0.000	0.000
382	A	411	THR	0	0.047	0.017	62.554	0.000	0.000	0.000	0.000	0.000	0.000
383	A	412	PHE	0	0.018	0.002	64.760	0.001	0.001	0.000	0.000	0.000	0.000
384	A	413	SER	0	0.005	0.010	67.985	0.000	0.000	0.000	0.000	0.000	0.000
385	A	414	VAL	0	0.031	0.004	68.545	0.000	0.000	0.000	0.000	0.000	0.000
386	A	415	GLN	0	0.003	0.006	68.666	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	416	ARG	1	0.909	0.955	63.277	0.019	0.019	0.000	0.000	0.000	0.000
388	A	417	ASN	0	0.016	0.019	61.100	0.001	0.001	0.000	0.000	0.000	0.000
389	A	418	LEU	0	0.006	-0.012	60.894	0.000	0.000	0.000	0.000	0.000	0.000
390	A	419	PRO	0	-0.011	-0.010	56.838	0.000	0.000	0.000	0.000	0.000	0.000
391	A	420	PHE	0	0.022	0.006	54.083	0.000	0.000	0.000	0.000	0.000	0.000
392	A	421	GLU	-1	-0.882	-0.925	48.981	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	422	ARG	1	0.941	0.967	50.825	0.022	0.022	0.000	0.000	0.000	0.000
394	A	423	ALA	0	0.016	0.000	48.592	0.001	0.001	0.000	0.000	0.000	0.000
395	A	424	THR	0	0.017	0.000	45.443	0.000	0.000	0.000	0.000	0.000	0.000
396	A	425	ILE	0	0.030	0.015	46.847	0.000	0.000	0.000	0.000	0.000	0.000
397	A	426	MET	0	-0.003	0.000	49.328	0.001	0.001	0.000	0.000	0.000	0.000
398	A	427	ALA	0	-0.038	-0.016	44.809	0.001	0.001	0.000	0.000	0.000	0.000
399	A	428	ALA	0	-0.006	0.001	45.158	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	429	PHE	0	0.014	0.014	46.248	0.000	0.000	0.000	0.000	0.000	0.000
401	A	430	LYS	1	0.945	0.990	44.565	0.028	0.028	0.000	0.000	0.000	0.000
402	A	431	GLY	0	-0.008	-0.008	43.604	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	432	ASN	0	-0.024	-0.009	43.902	0.000	0.000	0.000	0.000	0.000	0.000
404	A	433	THR	0	-0.074	-0.054	43.473	0.001	0.001	0.000	0.000	0.000	0.000
405	A	434	GLU	-1	-0.844	-0.915	46.458	-0.015	-0.015	0.000	0.000	0.000	0.000
406	A	435	GLY	0	-0.052	-0.014	44.436	0.001	0.001	0.000	0.000	0.000	0.000
407	A	436	ARG	1	0.928	0.946	40.040	0.014	0.014	0.000	0.000	0.000	0.000
408	A	437	THR	0	-0.022	-0.043	37.902	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	438	SER	0	0.022	0.036	40.247	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	439	ASP	-1	-0.792	-0.904	40.537	-0.031	-0.031	0.000	0.000	0.000	0.000
411	A	440	MET	0	0.011	-0.003	35.956	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	441	ARG	1	0.843	0.887	37.371	0.019	0.019	0.000	0.000	0.000	0.000
413	A	442	THR	0	-0.015	-0.009	39.250	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	443	GLU	-1	-0.814	-0.874	35.575	-0.049	-0.049	0.000	0.000	0.000	0.000
415	A	444	ILE	0	-0.035	-0.022	33.226	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	445	ILE	0	0.023	0.001	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	446	ARG	1	0.848	0.907	36.371	0.046	0.046	0.000	0.000	0.000	0.000
418	A	447	MET	0	-0.054	-0.032	31.167	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	448	MET	0	-0.103	-0.050	35.146	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	449	GLU	-1	-0.903	-0.939	36.629	-0.036	-0.036	0.000	0.000	0.000	0.000
421	A	450	SER	0	-0.071	-0.038	36.500	0.000	0.000	0.000	0.000	0.000	0.000
422	A	451	ALA	0	-0.035	0.000	34.476	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	452	ARG	1	0.849	0.914	35.543	0.045	0.045	0.000	0.000	0.000	0.000
424	A	453	PRO	0	-0.071	-0.031	35.229	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	454	GLU	-1	-0.884	-0.947	34.508	-0.046	-0.046	0.000	0.000	0.000	0.000
426	A	455	ASP	-1	-0.861	-0.909	32.155	-0.062	-0.062	0.000	0.000	0.000	0.000
427	A	456	VAL	0	-0.012	-0.005	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	457	SER	0	-0.009	-0.017	25.467	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	458	PHE	0	-0.020	-0.024	21.251	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	459	GLN	0	0.059	0.044	23.598	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	460	GLY	0	0.043	0.018	23.958	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	461	ARG	1	0.824	0.903	18.883	0.168	0.168	0.000	0.000	0.000	0.000
433	A	462	GLY	0	0.049	0.031	22.141	0.011	0.011	0.000	0.000	0.000	0.000
434	A	463	VAL	0	-0.094	-0.042	22.105	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	464	PHE	0	0.034	0.019	19.079	-0.012	-0.012	0.000	0.000	0.000	0.000
436	A	465	GLU	-1	-0.714	-0.818	23.068	-0.045	-0.045	0.000	0.000	0.000	0.000
437	A	466	LEU	0	-0.039	-0.034	22.697	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	467	SER	0	0.012	0.016	22.480	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	468	ASP	-1	-0.768	-0.860	20.349	-0.138	-0.138	0.000	0.000	0.000	0.000
440	A	469	GLU	-1	-0.745	-0.847	17.476	-0.084	-0.084	0.000	0.000	0.000	0.000
441	A	470	LYS	1	0.879	0.943	14.770	0.120	0.120	0.000	0.000	0.000	0.000
442	A	471	ALA	0	-0.001	-0.011	16.334	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	472	THR	0	-0.095	-0.067	17.953	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	473	ASN	0	-0.030	-0.027	20.922	0.002	0.002	0.000	0.000	0.000	0.000
445	A	474	PRO	0	-0.001	0.008	21.066	0.004	0.004	0.000	0.000	0.000	0.000
446	A	475	ILE	0	-0.018	-0.008	23.439	0.008	0.008	0.000	0.000	0.000	0.000
447	A	476	VAL	0	0.005	-0.005	26.354	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	477	PRO	0	-0.050	-0.009	28.110	0.004	0.004	0.000	0.000	0.000	0.000
449	A	478	SER	0	0.004	-0.003	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	479	PHE	0	-0.085	-0.073	30.381	0.002	0.002	0.000	0.000	0.000	0.000
451	A	480	ASP	-1	-0.829	-0.875	36.030	-0.042	-0.042	0.000	0.000	0.000	0.000
452	A	481	MET	0	-0.030	-0.032	36.196	0.002	0.002	0.000	0.000	0.000	0.000
453	A	482	SER	0	-0.025	-0.011	38.810	0.003	0.003	0.000	0.000	0.000	0.000
454	A	483	ASN	0	-0.067	-0.053	36.406	0.002	0.002	0.000	0.000	0.000	0.000
455	A	484	GLU	-1	-0.801	-0.893	38.676	-0.035	-0.035	0.000	0.000	0.000	0.000
456	A	485	GLY	0	0.048	0.047	39.041	0.000	0.000	0.000	0.000	0.000	0.000
457	A	486	SER	0	-0.024	-0.047	34.465	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	487	TYR	0	-0.013	-0.002	33.978	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	488	PHE	0	0.024	0.018	32.582	0.003	0.003	0.000	0.000	0.000	0.000
460	A	489	PHE	0	-0.065	-0.042	32.314	0.003	0.003	0.000	0.000	0.000	0.000
461	A	490	GLY	0	-0.003	0.007	37.164	0.000	0.000	0.000	0.000	0.000	0.000
462	A	491	ASP	-1	-0.966	-0.987	39.643	-0.012	-0.012	0.000	0.000	0.000	0.000
463	A	492	ASN	0	-0.045	-0.042	43.287	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	493	ALA	0	0.012	0.013	44.782	0.000	0.000	0.000	0.000	0.000	0.000
465	A	494	GLU	-1	-0.892	-0.934	43.405	-0.021	-0.021	0.000	0.000	0.000	0.000
466	A	495	GLU	-1	-0.861	-0.927	44.463	-0.011	-0.011	0.000	0.000	0.000	0.000
467	A	496	TYR	0	-0.057	-0.012	42.041	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)