FMO DATABASE

FMODB ID: MVG5Z

Calculation Name: 2HZ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZ7

Chain ID: A

ChEMBL ID:

UniProt ID: P56926

Base Structure: X-ray

Registration Date: 2023-09-20

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	562
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11490593.573373
FMO2-HF: Nuclear repulsion	11267823.787601
FMO2-HF: Total energy	-222769.785773
FMO2-MP2: Total energy	-223429.892565

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:43:ALA)

Summations of interaction energy for fragment #1(A:43: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.
-1.651	-0.327	-0.005	-0.673	-0.646	0.002

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	45	PRO	0	-0.013	0.000	3.821	-1.871	-0.547	-0.005	-0.673	-0.646	0.002
4	A	46	LEU	0	0.000	0.005	6.146	0.401	0.401	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.017	-0.012	7.691	0.264	0.264	0.000	0.000	0.000	0.000
6	A	48	ALA	0	0.036	0.028	10.722	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	49	PRO	0	0.029	0.010	11.234	0.052	0.052	0.000	0.000	0.000	0.000
8	A	50	ASN	0	0.021	0.009	14.322	0.101	0.101	0.000	0.000	0.000	0.000
9	A	51	PHE	0	0.007	-0.023	17.540	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	52	ILE	0	0.037	0.021	18.571	0.010	0.010	0.000	0.000	0.000	0.000
11	A	53	THR	0	0.007	-0.006	13.974	0.010	0.010	0.000	0.000	0.000	0.000
12	A	54	GLU	-1	-0.861	-0.906	16.673	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	55	ILE	0	-0.059	-0.024	19.277	0.011	0.011	0.000	0.000	0.000	0.000
14	A	56	ILE	0	0.020	0.017	17.063	0.008	0.008	0.000	0.000	0.000	0.000
15	A	57	GLU	-1	-0.812	-0.892	13.686	-0.543	-0.543	0.000	0.000	0.000	0.000
16	A	58	ARG	1	0.786	0.879	18.019	0.212	0.212	0.000	0.000	0.000	0.000
17	A	59	ASP	-1	-0.804	-0.914	21.606	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	60	LEU	0	-0.067	-0.035	17.059	0.007	0.007	0.000	0.000	0.000	0.000
19	A	61	GLU	-1	-1.005	-0.990	20.339	-0.182	-0.182	0.000	0.000	0.000	0.000
20	A	62	ALA	0	-0.002	-0.004	21.729	0.014	0.014	0.000	0.000	0.000	0.000
21	A	63	GLY	0	-0.028	-0.012	23.848	0.014	0.014	0.000	0.000	0.000	0.000
22	A	64	LYS	1	0.808	0.923	25.156	0.153	0.153	0.000	0.000	0.000	0.000
23	A	65	TYR	0	-0.012	-0.036	23.271	0.009	0.009	0.000	0.000	0.000	0.000
24	A	66	PRO	0	-0.015	0.005	23.234	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.835	0.905	17.979	0.247	0.247	0.000	0.000	0.000	0.000
26	A	68	VAL	0	0.045	0.034	17.133	0.014	0.014	0.000	0.000	0.000	0.000
27	A	69	VAL	0	-0.006	0.003	19.605	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	70	THR	0	0.006	-0.008	18.714	0.012	0.012	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.835	0.888	21.540	0.134	0.134	0.000	0.000	0.000	0.000
30	A	72	PHE	0	0.016	0.030	22.003	0.002	0.002	0.000	0.000	0.000	0.000
31	A	73	PRO	0	-0.037	-0.011	23.803	0.005	0.005	0.000	0.000	0.000	0.000
32	A	74	PRO	0	-0.027	-0.006	26.221	0.007	0.007	0.000	0.000	0.000	0.000
33	A	75	ASP	-1	-0.748	-0.846	28.999	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	76	PRO	0	-0.023	0.007	32.509	0.003	0.003	0.000	0.000	0.000	0.000
35	A	77	SER	0	0.023	-0.040	33.660	0.005	0.005	0.000	0.000	0.000	0.000
36	A	78	GLY	0	-0.102	-0.060	34.095	0.005	0.005	0.000	0.000	0.000	0.000
37	A	79	TYR	0	-0.038	-0.033	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	80	ALA	0	0.060	0.040	26.139	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	HIS	0	0.011	-0.006	27.305	0.009	0.009	0.000	0.000	0.000	0.000
40	A	82	LEU	0	0.030	0.007	23.453	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	83	GLY	0	-0.044	-0.012	24.154	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	84	HIS	0	0.020	0.010	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	85	VAL	0	0.002	0.031	19.266	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	86	PHE	0	0.021	0.005	18.450	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	87	ALA	0	0.016	0.008	19.206	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	88	SER	0	0.030	0.003	20.266	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	89	LEU	0	0.019	0.002	14.531	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	90	LEU	0	-0.016	0.011	15.469	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	91	ASP	-1	-0.800	-0.918	16.700	-0.198	-0.198	0.000	0.000	0.000	0.000
50	A	92	PHE	0	-0.025	0.003	13.356	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	93	ASN	0	-0.016	-0.021	11.383	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	94	THR	0	-0.019	-0.026	12.016	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	95	ALA	0	0.015	0.019	14.085	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	96	ARG	1	0.777	0.878	10.346	0.306	0.306	0.000	0.000	0.000	0.000
55	A	97	GLN	0	-0.006	-0.010	8.666	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	98	TYR	0	-0.055	-0.050	10.283	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.003	0.013	12.403	0.055	0.055	0.000	0.000	0.000	0.000
58	A	100	GLY	0	0.013	0.013	14.080	0.053	0.053	0.000	0.000	0.000	0.000
59	A	101	GLN	0	-0.096	-0.064	17.025	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	102	PHE	0	-0.008	-0.002	18.012	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	103	ASN	0	0.041	0.013	19.906	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	104	LEU	0	-0.048	-0.019	23.177	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.779	0.861	25.018	0.109	0.109	0.000	0.000	0.000	0.000
64	A	106	MET	0	-0.001	0.004	28.328	0.005	0.005	0.000	0.000	0.000	0.000
65	A	107	ASP	-1	-0.802	-0.891	31.309	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	108	ASP	-1	-0.781	-0.899	33.375	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	109	THR	0	-0.037	-0.025	36.316	0.005	0.005	0.000	0.000	0.000	0.000
68	A	110	ASN	0	0.025	0.009	38.851	0.004	0.004	0.000	0.000	0.000	0.000
69	A	111	PRO	0	0.024	0.015	40.870	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	GLU	-1	-0.865	-0.916	43.350	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	113	LEU	0	-0.110	-0.043	39.794	0.002	0.002	0.000	0.000	0.000	0.000
72	A	114	ALA	0	0.044	0.041	37.652	0.001	0.001	0.000	0.000	0.000	0.000
73	A	115	ARG	1	0.834	0.895	37.437	0.031	0.031	0.000	0.000	0.000	0.000
74	A	116	GLN	0	0.026	-0.005	35.177	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	117	GLU	-1	-0.768	-0.846	35.403	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	118	TYR	0	-0.097	-0.035	33.418	0.001	0.001	0.000	0.000	0.000	0.000
77	A	119	VAL	0	0.047	0.020	31.687	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	120	ASP	-1	-0.862	-0.911	30.614	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	121	SER	0	-0.066	-0.062	30.183	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	122	ILE	0	0.026	0.008	26.768	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	123	ALA	0	0.024	0.021	26.001	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	124	ASP	-1	-0.734	-0.833	25.088	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	125	ASP	-1	-0.799	-0.894	24.600	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	126	LEU	0	-0.008	-0.007	21.873	0.000	0.000	0.000	0.000	0.000	0.000
85	A	127	LYS	1	0.877	0.955	20.362	0.095	0.095	0.000	0.000	0.000	0.000
86	A	128	TRP	0	-0.011	-0.011	20.062	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.028	-0.016	17.841	0.007	0.007	0.000	0.000	0.000	0.000
88	A	130	GLY	0	0.021	0.008	15.852	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	131	LEU	0	-0.061	-0.013	15.910	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	132	ASP	-1	-0.841	-0.924	16.193	-0.185	-0.185	0.000	0.000	0.000	0.000
91	A	133	TRP	0	0.053	0.028	18.012	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	134	GLY	0	-0.014	-0.009	20.489	0.003	0.003	0.000	0.000	0.000	0.000
93	A	135	GLU	-1	-0.905	-0.954	22.152	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	136	HIS	0	-0.021	0.025	22.818	0.014	0.014	0.000	0.000	0.000	0.000
95	A	137	PHE	0	-0.036	-0.027	25.415	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	138	TYR	0	-0.008	-0.029	26.926	0.007	0.007	0.000	0.000	0.000	0.000
97	A	139	TYR	0	0.015	0.000	30.480	0.003	0.003	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.054	0.021	33.648	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	141	SER	0	-0.061	-0.073	35.328	0.001	0.001	0.000	0.000	0.000	0.000
100	A	142	ASP	-1	-0.849	-0.898	36.050	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	143	TYR	0	-0.043	-0.011	32.139	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	PHE	0	0.022	0.018	38.265	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	ASP	-1	-0.834	-0.934	41.339	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	146	ARG	1	0.873	0.945	36.683	0.074	0.074	0.000	0.000	0.000	0.000
105	A	147	TYR	0	0.007	-0.030	35.361	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	TYR	0	-0.023	-0.025	41.286	0.002	0.002	0.000	0.000	0.000	0.000
107	A	149	ALA	0	-0.004	-0.001	43.368	0.002	0.002	0.000	0.000	0.000	0.000
108	A	150	TYR	0	0.048	0.024	38.215	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	ALA	0	0.008	0.009	43.492	0.001	0.001	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.751	-0.842	45.964	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	153	GLN	0	-0.061	-0.028	43.112	0.001	0.001	0.000	0.000	0.000	0.000
112	A	154	LEU	0	0.023	-0.001	43.110	0.001	0.001	0.000	0.000	0.000	0.000
113	A	155	ILE	0	-0.029	-0.013	47.326	0.002	0.002	0.000	0.000	0.000	0.000
114	A	156	ARG	1	0.830	0.894	50.228	0.042	0.042	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.069	-0.031	45.256	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	GLY	0	-0.010	0.009	50.512	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.788	-0.878	46.831	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	160	ALA	0	-0.005	-0.008	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	161	TYR	0	-0.093	-0.057	49.719	0.001	0.001	0.000	0.000	0.000	0.000
120	A	162	VAL	0	0.035	0.020	51.809	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	163	GLU	-1	-0.814	-0.866	53.461	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	164	SER	0	0.029	-0.006	55.125	0.000	0.000	0.000	0.000	0.000	0.000
123	A	165	VAL	0	-0.011	-0.001	56.736	0.001	0.001	0.000	0.000	0.000	0.000
124	A	166	SER	0	0.022	0.000	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	167	PRO	0	0.057	0.011	53.218	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	168	GLU	-1	-0.891	-0.922	54.379	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	169	GLU	-1	-0.794	-0.863	56.765	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.031	-0.009	50.912	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	171	SER	0	-0.005	-0.009	52.492	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	172	ARG	1	0.774	0.850	53.500	0.021	0.021	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.023	-0.014	56.106	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	ARG	1	0.794	0.910	46.001	0.037	0.037	0.000	0.000	0.000	0.000
133	A	175	GLY	0	0.050	0.043	52.163	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	176	ASN	0	-0.088	-0.062	51.105	0.001	0.001	0.000	0.000	0.000	0.000
135	A	177	ALA	0	0.055	0.009	48.394	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	THR	0	-0.019	-0.010	50.334	0.000	0.000	0.000	0.000	0.000	0.000
137	A	179	THR	0	-0.001	0.001	53.874	0.001	0.001	0.000	0.000	0.000	0.000
138	A	180	PRO	0	0.009	0.019	53.789	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	181	GLY	0	0.038	0.021	53.607	0.001	0.001	0.000	0.000	0.000	0.000
140	A	182	THR	0	-0.100	-0.060	54.788	0.001	0.001	0.000	0.000	0.000	0.000
141	A	183	PRO	0	0.021	-0.003	56.736	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	SER	0	0.013	-0.008	57.087	0.001	0.001	0.000	0.000	0.000	0.000
143	A	185	PRO	0	-0.042	-0.031	58.922	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	TYR	0	-0.032	-0.023	57.948	0.001	0.001	0.000	0.000	0.000	0.000
145	A	187	ARG	1	0.781	0.870	51.673	0.034	0.034	0.000	0.000	0.000	0.000
146	A	188	ASP	-1	-0.899	-0.974	55.870	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	189	ARG	1	0.794	0.881	57.424	0.029	0.029	0.000	0.000	0.000	0.000
148	A	190	SER	0	-0.026	-0.032	57.950	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	191	VAL	0	0.024	0.016	54.538	0.000	0.000	0.000	0.000	0.000	0.000
150	A	192	GLU	-1	-0.849	-0.919	56.367	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.830	-0.912	58.463	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	194	ASN	0	0.023	0.009	54.187	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	LEU	0	-0.043	-0.012	52.092	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	196	ASP	-1	-0.905	-0.942	54.797	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	197	LEU	0	0.021	0.015	56.653	0.000	0.000	0.000	0.000	0.000	0.000
156	A	198	LEU	0	0.026	0.006	48.695	0.000	0.000	0.000	0.000	0.000	0.000
157	A	199	ARG	1	0.873	0.926	52.353	0.035	0.035	0.000	0.000	0.000	0.000
158	A	200	ARG	1	0.761	0.828	53.890	0.026	0.026	0.000	0.000	0.000	0.000
159	A	201	MET	0	-0.056	-0.014	51.651	0.001	0.001	0.000	0.000	0.000	0.000
160	A	202	LYS	1	0.782	0.896	47.339	0.041	0.041	0.000	0.000	0.000	0.000
161	A	203	ALA	0	-0.008	-0.017	51.627	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	GLY	0	0.010	0.003	54.564	0.001	0.001	0.000	0.000	0.000	0.000
163	A	205	GLU	-1	-0.873	-0.889	55.477	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	206	PHE	0	-0.019	-0.005	56.568	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.045	0.016	56.447	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	208	ASP	-1	-0.813	-0.908	52.061	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	209	GLY	0	-0.071	-0.031	52.806	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	GLU	-1	-0.880	-0.917	53.729	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	211	HIS	0	0.049	0.028	55.065	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	VAL	0	-0.076	-0.038	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	213	LEU	0	0.018	0.021	47.033	0.001	0.001	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.826	0.890	48.116	0.033	0.033	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.063	0.034	45.269	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	LYS	1	0.786	0.907	47.422	0.038	0.038	0.000	0.000	0.000	0.000
175	A	217	ILE	0	-0.020	-0.013	44.036	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.792	-0.873	47.970	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.012	-0.005	49.057	0.000	0.000	0.000	0.000	0.000	0.000
178	A	220	THR	0	-0.059	-0.057	51.527	0.002	0.002	0.000	0.000	0.000	0.000
179	A	221	ALA	0	0.041	0.041	46.132	0.001	0.001	0.000	0.000	0.000	0.000
180	A	222	PRO	0	0.007	0.004	45.077	0.001	0.001	0.000	0.000	0.000	0.000
181	A	223	ASN	0	0.034	0.022	39.917	0.003	0.003	0.000	0.000	0.000	0.000
182	A	224	MET	0	0.025	0.009	43.968	0.000	0.000	0.000	0.000	0.000	0.000
183	A	225	LYS	1	0.833	0.907	38.882	0.052	0.052	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.044	0.009	41.797	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	ARG	1	0.754	0.883	44.704	0.033	0.033	0.000	0.000	0.000	0.000
186	A	228	ASP	-1	-0.689	-0.794	47.993	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	229	PRO	0	-0.035	0.009	43.444	0.002	0.002	0.000	0.000	0.000	0.000
188	A	230	VAL	0	-0.004	-0.010	45.708	0.000	0.000	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.026	-0.008	42.823	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	232	TYR	0	0.059	0.022	43.659	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	233	ARG	1	0.930	0.962	46.036	0.037	0.037	0.000	0.000	0.000	0.000
192	A	234	ILE	0	0.012	0.028	48.344	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	235	VAL	0	-0.035	-0.028	47.102	0.001	0.001	0.000	0.000	0.000	0.000
194	A	236	ASN	0	-0.014	-0.008	49.664	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	237	LYS	1	0.794	0.877	47.976	0.028	0.028	0.000	0.000	0.000	0.000
196	A	238	PRO	0	0.017	0.026	48.165	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	239	HIS	0	0.017	0.000	39.535	0.002	0.002	0.000	0.000	0.000	0.000
198	A	240	PHE	0	-0.066	-0.044	36.795	0.001	0.001	0.000	0.000	0.000	0.000
199	A	241	ARG	1	0.805	0.899	36.639	0.054	0.054	0.000	0.000	0.000	0.000
200	A	242	THR	0	0.051	0.006	41.711	0.000	0.000	0.000	0.000	0.000	0.000
201	A	243	SER	0	-0.008	-0.002	44.198	0.002	0.002	0.000	0.000	0.000	0.000
202	A	244	ASP	-1	-0.872	-0.951	47.281	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	245	GLU	-1	-0.877	-0.915	47.001	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	246	TRP	0	-0.035	-0.020	44.829	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	247	HIS	1	0.819	0.927	48.328	0.030	0.030	0.000	0.000	0.000	0.000
206	A	248	ILE	0	-0.034	-0.013	47.476	0.001	0.001	0.000	0.000	0.000	0.000
207	A	249	TYR	0	0.038	0.009	42.971	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	250	PRO	0	-0.004	0.003	40.185	0.002	0.002	0.000	0.000	0.000	0.000
209	A	251	ALA	0	-0.021	-0.013	41.391	0.001	0.001	0.000	0.000	0.000	0.000
210	A	252	TYR	0	0.057	0.029	31.911	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	253	ASP	-1	-0.808	-0.894	36.554	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	254	PHE	0	-0.039	-0.025	38.281	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	255	GLU	-1	-0.812	-0.939	34.696	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	256	HIS	0	0.047	0.068	29.753	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	257	PRO	0	-0.048	-0.031	32.314	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	258	LEU	0	-0.010	0.008	33.388	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	259	GLN	0	0.020	0.007	31.465	0.001	0.001	0.000	0.000	0.000	0.000
218	A	260	ASP	-1	-0.716	-0.804	28.792	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	261	ALA	0	0.010	0.005	29.456	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	262	ILE	0	-0.094	-0.041	31.830	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.775	-0.849	27.761	-0.111	-0.111	0.000	0.000	0.000	0.000
222	A	264	GLY	0	-0.019	0.000	27.489	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	265	VAL	0	-0.062	-0.033	24.666	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	266	THR	0	-0.010	-0.020	22.433	0.004	0.004	0.000	0.000	0.000	0.000
225	A	267	HIS	0	-0.062	-0.026	21.475	0.001	0.001	0.000	0.000	0.000	0.000
226	A	268	SER	0	-0.013	-0.016	23.103	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	269	MET	0	-0.023	-0.007	18.883	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	270	CYS	0	-0.018	0.011	24.564	0.005	0.005	0.000	0.000	0.000	0.000
229	A	271	SER	0	0.024	-0.005	26.603	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	272	LEU	0	0.014	-0.008	28.294	0.001	0.001	0.000	0.000	0.000	0.000
231	A	273	GLU	-1	-0.804	-0.869	30.782	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	274	PHE	0	0.012	0.012	30.740	0.003	0.003	0.000	0.000	0.000	0.000
233	A	275	VAL	0	-0.008	-0.001	31.683	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	276	ASP	-1	-0.909	-0.951	33.756	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	277	ASN	0	-0.037	-0.051	35.153	0.003	0.003	0.000	0.000	0.000	0.000
236	A	278	ARG	1	0.898	0.956	31.247	0.087	0.087	0.000	0.000	0.000	0.000
237	A	279	ALA	0	-0.006	0.001	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	ILE	0	-0.023	-0.016	38.324	0.002	0.002	0.000	0.000	0.000	0.000
239	A	281	TYR	0	-0.032	-0.047	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	282	ASP	-1	-0.821	-0.908	33.883	-0.092	-0.092	0.000	0.000	0.000	0.000
241	A	283	TRP	0	0.031	0.010	36.254	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	LEU	0	-0.024	-0.010	37.962	0.002	0.002	0.000	0.000	0.000	0.000
243	A	285	MET	0	-0.034	-0.003	33.616	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	286	GLU	-1	-0.871	-0.935	36.937	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	287	LYS	1	0.832	0.896	39.422	0.053	0.053	0.000	0.000	0.000	0.000
246	A	288	LEU	0	-0.058	-0.019	39.431	0.003	0.003	0.000	0.000	0.000	0.000
247	A	289	ASN	0	-0.088	-0.037	39.931	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	PHE	0	-0.014	-0.008	34.590	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	291	ASP	-1	-0.906	-0.947	33.725	-0.104	-0.104	0.000	0.000	0.000	0.000
250	A	292	PRO	0	-0.008	-0.015	29.663	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	ARG	1	0.764	0.868	31.213	0.103	0.103	0.000	0.000	0.000	0.000
252	A	294	PRO	0	0.032	0.045	27.970	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	295	HIS	0	0.019	0.015	27.559	0.008	0.008	0.000	0.000	0.000	0.000
254	A	296	GLN	0	-0.026	-0.019	27.133	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	297	TYR	0	0.000	-0.015	24.431	0.007	0.007	0.000	0.000	0.000	0.000
256	A	298	GLU	-1	-0.792	-0.876	25.377	-0.101	-0.101	0.000	0.000	0.000	0.000
257	A	299	PHE	0	-0.031	-0.027	23.258	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	300	GLY	0	-0.059	-0.031	24.992	0.010	0.010	0.000	0.000	0.000	0.000
259	A	301	ARG	1	0.876	0.897	24.868	0.039	0.039	0.000	0.000	0.000	0.000
260	A	302	ARG	1	0.786	0.873	21.860	0.073	0.073	0.000	0.000	0.000	0.000
261	A	303	GLY	0	-0.009	0.005	25.367	0.001	0.001	0.000	0.000	0.000	0.000
262	A	304	LEU	0	0.008	0.008	24.049	0.004	0.004	0.000	0.000	0.000	0.000
263	A	305	GLU	-1	-0.834	-0.912	26.953	0.018	0.018	0.000	0.000	0.000	0.000
264	A	306	TYR	0	-0.058	-0.030	29.434	0.002	0.002	0.000	0.000	0.000	0.000
265	A	307	THR	0	-0.039	-0.021	29.198	0.001	0.001	0.000	0.000	0.000	0.000
266	A	308	ILE	0	-0.064	-0.021	31.851	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	309	THR	0	0.031	0.001	29.637	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	310	SER	0	-0.014	0.007	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	311	LYS	1	0.916	0.939	36.016	0.030	0.030	0.000	0.000	0.000	0.000
270	A	312	ARG	1	0.978	0.983	37.194	0.023	0.023	0.000	0.000	0.000	0.000
271	A	313	LYS	1	0.846	0.911	38.778	0.012	0.012	0.000	0.000	0.000	0.000
272	A	314	LEU	0	0.011	0.005	33.921	0.002	0.002	0.000	0.000	0.000	0.000
273	A	315	ARG	1	0.848	0.892	38.466	0.013	0.013	0.000	0.000	0.000	0.000
274	A	316	GLU	-1	-0.828	-0.892	41.331	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	317	LEU	0	-0.042	-0.016	38.346	0.002	0.002	0.000	0.000	0.000	0.000
276	A	318	VAL	0	0.032	0.030	39.645	0.002	0.002	0.000	0.000	0.000	0.000
277	A	319	GLN	0	-0.014	-0.004	42.187	0.000	0.000	0.000	0.000	0.000	0.000
278	A	320	ALA	0	-0.043	-0.020	45.409	0.001	0.001	0.000	0.000	0.000	0.000
279	A	321	GLY	0	0.018	0.008	44.860	0.001	0.001	0.000	0.000	0.000	0.000
280	A	322	ARG	1	0.875	0.942	42.014	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	323	VAL	0	-0.043	-0.022	37.279	0.002	0.002	0.000	0.000	0.000	0.000
282	A	324	SER	0	-0.010	-0.028	38.585	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	325	GLY	0	0.056	0.029	38.787	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	TRP	0	-0.003	-0.014	35.290	0.001	0.001	0.000	0.000	0.000	0.000
285	A	327	ASP	-1	-0.807	-0.886	33.007	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	328	ASP	-1	-0.722	-0.811	33.328	0.017	0.017	0.000	0.000	0.000	0.000
287	A	329	PRO	0	0.033	0.007	31.064	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	330	ARG	1	0.790	0.882	30.755	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	331	MET	0	-0.075	-0.022	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	332	PRO	0	0.009	-0.002	29.209	0.002	0.002	0.000	0.000	0.000	0.000
291	A	333	THR	0	-0.007	-0.034	28.225	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	334	LEU	0	0.017	0.001	23.180	0.006	0.006	0.000	0.000	0.000	0.000
293	A	335	ARG	1	0.774	0.866	26.662	0.033	0.033	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.030	0.029	29.587	0.004	0.004	0.000	0.000	0.000	0.000
295	A	337	GLN	0	0.017	0.020	24.700	0.012	0.012	0.000	0.000	0.000	0.000
296	A	338	ARG	1	0.766	0.853	24.548	0.032	0.032	0.000	0.000	0.000	0.000
297	A	339	ARG	1	0.774	0.852	26.288	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	340	LEU	0	-0.054	-0.024	26.775	0.004	0.004	0.000	0.000	0.000	0.000
299	A	341	GLY	0	0.066	0.033	26.053	0.007	0.007	0.000	0.000	0.000	0.000
300	A	342	VAL	0	-0.059	-0.020	20.961	0.011	0.011	0.000	0.000	0.000	0.000
301	A	343	THR	0	-0.003	-0.023	17.876	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	344	PRO	0	0.012	0.010	17.481	0.002	0.002	0.000	0.000	0.000	0.000
303	A	345	GLU	-1	-0.739	-0.860	13.017	0.004	0.004	0.000	0.000	0.000	0.000
304	A	346	ALA	0	0.037	0.037	14.244	0.000	0.000	0.000	0.000	0.000	0.000
305	A	347	VAL	0	-0.024	-0.010	16.549	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	348	ARG	1	0.844	0.895	12.006	0.068	0.068	0.000	0.000	0.000	0.000
307	A	349	ALA	0	0.011	0.010	12.290	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	350	PHE	0	-0.004	0.003	13.251	0.007	0.007	0.000	0.000	0.000	0.000
309	A	351	ALA	0	-0.008	-0.011	15.713	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	352	ALA	0	-0.008	-0.002	11.035	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	353	GLN	0	-0.056	-0.032	13.179	0.008	0.008	0.000	0.000	0.000	0.000
312	A	354	ILE	0	-0.070	-0.017	15.029	0.010	0.010	0.000	0.000	0.000	0.000
313	A	355	GLY	0	0.032	0.022	17.556	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	356	VAL	0	0.050	0.032	17.344	0.019	0.019	0.000	0.000	0.000	0.000
315	A	357	SER	0	-0.007	-0.006	19.819	0.003	0.003	0.000	0.000	0.000	0.000
316	A	358	ARG	1	0.981	0.997	23.223	0.111	0.111	0.000	0.000	0.000	0.000
317	A	359	THR	0	0.024	0.010	26.389	0.005	0.005	0.000	0.000	0.000	0.000
318	A	360	ASN	0	0.002	0.013	27.032	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	361	ARG	1	0.912	0.959	24.934	0.015	0.015	0.000	0.000	0.000	0.000
320	A	362	THR	0	-0.020	-0.010	27.580	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	363	VAL	0	-0.010	-0.015	21.788	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	364	ASP	-1	-0.783	-0.879	24.175	0.054	0.054	0.000	0.000	0.000	0.000
323	A	365	ILE	0	0.006	-0.012	23.977	0.001	0.001	0.000	0.000	0.000	0.000
324	A	366	ALA	0	0.009	0.017	24.309	0.006	0.006	0.000	0.000	0.000	0.000
325	A	367	VAL	0	-0.014	-0.009	18.441	0.015	0.015	0.000	0.000	0.000	0.000
326	A	368	TYR	0	-0.052	-0.049	19.272	0.007	0.007	0.000	0.000	0.000	0.000
327	A	369	GLU	-1	-0.764	-0.874	20.499	0.075	0.075	0.000	0.000	0.000	0.000
328	A	370	ASN	0	0.009	0.007	19.805	0.001	0.001	0.000	0.000	0.000	0.000
329	A	371	ALA	0	0.067	0.048	16.266	0.020	0.020	0.000	0.000	0.000	0.000
330	A	372	VAL	0	-0.016	-0.008	17.246	0.009	0.009	0.000	0.000	0.000	0.000
331	A	373	ARG	1	0.780	0.872	20.018	-0.096	-0.096	0.000	0.000	0.000	0.000
332	A	374	ASP	-1	-0.895	-0.944	16.122	0.245	0.245	0.000	0.000	0.000	0.000
333	A	375	ASP	-1	-0.838	-0.880	15.168	0.188	0.188	0.000	0.000	0.000	0.000
334	A	376	LEU	0	0.022	0.007	16.453	0.005	0.005	0.000	0.000	0.000	0.000
335	A	377	ASN	0	0.000	0.019	18.647	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	378	HIS	0	0.040	0.013	15.671	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	379	ARG	1	0.752	0.839	15.970	-0.135	-0.135	0.000	0.000	0.000	0.000
338	A	380	ALA	0	-0.013	0.018	19.505	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	381	PRO	0	0.023	0.035	23.124	0.009	0.009	0.000	0.000	0.000	0.000
340	A	382	ARG	1	0.752	0.857	22.194	-0.170	-0.170	0.000	0.000	0.000	0.000
341	A	383	VAL	0	0.007	0.008	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	384	MET	0	-0.067	-0.008	31.652	0.000	0.000	0.000	0.000	0.000	0.000
343	A	385	ALA	0	0.040	0.007	35.210	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	386	VAL	0	-0.074	-0.022	36.763	0.002	0.002	0.000	0.000	0.000	0.000
345	A	387	LEU	0	0.017	0.000	35.965	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	388	ASP	-1	-0.856	-0.914	40.093	0.034	0.034	0.000	0.000	0.000	0.000
347	A	389	PRO	0	0.009	0.005	43.598	0.001	0.001	0.000	0.000	0.000	0.000
348	A	390	VAL	0	0.009	0.008	45.420	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	391	LYS	1	0.889	0.927	47.474	-0.030	-0.030	0.000	0.000	0.000	0.000
350	A	392	VAL	0	-0.029	-0.030	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	393	THR	0	-0.007	-0.011	50.095	0.000	0.000	0.000	0.000	0.000	0.000
352	A	394	LEU	0	-0.029	-0.020	47.379	0.000	0.000	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.048	-0.046	51.944	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	396	ASN	0	-0.012	-0.002	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.019	0.010	48.613	0.001	0.001	0.000	0.000	0.000	0.000
356	A	398	ASP	-1	-0.879	-0.935	52.984	0.031	0.031	0.000	0.000	0.000	0.000
357	A	399	GLY	0	0.021	-0.002	52.247	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	400	GLU	-1	-0.861	-0.892	45.902	0.041	0.041	0.000	0.000	0.000	0.000
359	A	401	LYS	1	0.889	0.956	42.704	-0.058	-0.058	0.000	0.000	0.000	0.000
360	A	402	THR	0	0.060	0.020	40.630	0.000	0.000	0.000	0.000	0.000	0.000
361	A	403	LEU	0	-0.072	-0.033	38.991	0.001	0.001	0.000	0.000	0.000	0.000
362	A	404	SER	0	0.054	0.004	36.106	0.000	0.000	0.000	0.000	0.000	0.000
363	A	405	LEU	0	-0.058	-0.023	33.469	0.003	0.003	0.000	0.000	0.000	0.000
364	A	406	PRO	0	0.058	0.036	28.148	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	407	TYR	0	0.052	0.017	26.484	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	408	TRP	0	-0.032	-0.015	21.342	0.009	0.009	0.000	0.000	0.000	0.000
367	A	409	PRO	0	-0.015	-0.002	23.137	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	410	HIS	0	0.024	0.002	23.192	0.010	0.010	0.000	0.000	0.000	0.000
369	A	411	ASP	-1	-0.913	-0.966	20.122	0.255	0.255	0.000	0.000	0.000	0.000
370	A	412	VAL	0	0.022	0.010	18.414	0.033	0.033	0.000	0.000	0.000	0.000
371	A	413	VAL	0	-0.009	0.003	18.248	0.020	0.020	0.000	0.000	0.000	0.000
372	A	414	ARG	1	0.763	0.875	18.513	-0.337	-0.337	0.000	0.000	0.000	0.000
373	A	415	ASP	-1	-0.838	-0.912	14.652	0.475	0.475	0.000	0.000	0.000	0.000
374	A	416	SER	0	-0.021	-0.013	13.700	0.084	0.084	0.000	0.000	0.000	0.000
375	A	417	PRO	0	-0.034	-0.027	10.466	0.008	0.008	0.000	0.000	0.000	0.000
376	A	418	ASP	-1	-0.805	-0.900	12.145	0.255	0.255	0.000	0.000	0.000	0.000
377	A	419	GLY	0	-0.029	-0.004	14.863	-0.040	-0.040	0.000	0.000	0.000	0.000
378	A	420	LEU	0	-0.055	-0.007	17.776	-0.033	-0.033	0.000	0.000	0.000	0.000
379	A	421	VAL	0	0.007	0.007	18.701	0.035	0.035	0.000	0.000	0.000	0.000
380	A	422	GLY	0	0.008	0.008	20.537	-0.017	-0.017	0.000	0.000	0.000	0.000
381	A	423	MET	0	0.010	0.016	21.619	0.003	0.003	0.000	0.000	0.000	0.000
382	A	424	PRO	0	0.010	0.026	25.231	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	425	GLY	0	0.024	-0.006	26.806	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	426	GLY	0	-0.049	-0.005	26.644	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	427	GLY	0	0.019	0.001	22.545	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	428	ARG	1	0.748	0.859	16.819	-0.233	-0.233	0.000	0.000	0.000	0.000
387	A	429	VAL	0	-0.001	0.011	21.560	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	430	ALA	0	0.082	0.039	22.815	0.018	0.018	0.000	0.000	0.000	0.000
389	A	431	PRO	0	-0.001	-0.011	22.643	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	432	GLU	-1	-0.929	-0.975	25.071	0.130	0.130	0.000	0.000	0.000	0.000
391	A	433	GLU	-1	-0.915	-0.960	27.418	0.077	0.077	0.000	0.000	0.000	0.000
392	A	434	ALA	0	-0.026	0.009	25.313	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	435	VAL	0	-0.058	-0.037	27.377	0.005	0.005	0.000	0.000	0.000	0.000
394	A	436	ARG	1	0.778	0.860	30.525	-0.096	-0.096	0.000	0.000	0.000	0.000
395	A	437	ASP	-1	-0.839	-0.904	33.555	0.062	0.062	0.000	0.000	0.000	0.000
396	A	438	VAL	0	-0.065	-0.040	35.831	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	439	PRO	0	0.001	0.013	38.692	0.000	0.000	0.000	0.000	0.000	0.000
398	A	440	LEU	0	-0.021	-0.013	42.538	0.000	0.000	0.000	0.000	0.000	0.000
399	A	441	THR	0	-0.004	-0.020	44.396	0.000	0.000	0.000	0.000	0.000	0.000
400	A	442	ARG	1	0.876	0.923	47.927	-0.032	-0.032	0.000	0.000	0.000	0.000
401	A	443	GLU	-1	-0.819	-0.863	50.251	0.032	0.032	0.000	0.000	0.000	0.000
402	A	444	LEU	0	-0.015	0.004	44.921	0.001	0.001	0.000	0.000	0.000	0.000
403	A	445	TYR	0	0.010	0.006	44.137	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	446	ILE	0	0.014	-0.003	42.837	0.004	0.004	0.000	0.000	0.000	0.000
405	A	447	GLU	-1	-0.692	-0.830	38.994	0.052	0.052	0.000	0.000	0.000	0.000
406	A	448	ARG	1	0.819	0.886	42.636	-0.035	-0.035	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.843	-0.904	41.136	0.054	0.054	0.000	0.000	0.000	0.000
408	A	450	ASP	-1	-0.775	-0.850	40.503	0.066	0.066	0.000	0.000	0.000	0.000
409	A	451	PHE	0	-0.010	-0.019	43.611	0.001	0.001	0.000	0.000	0.000	0.000
410	A	452	SER	0	0.003	0.000	47.451	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	453	PRO	0	0.017	0.001	49.837	0.000	0.000	0.000	0.000	0.000	0.000
412	A	454	ALA	0	-0.012	0.008	52.219	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	455	PRO	0	-0.012	0.010	49.471	0.001	0.001	0.000	0.000	0.000	0.000
414	A	456	PRO	0	0.031	0.020	46.458	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	457	LYS	1	0.971	0.962	48.162	-0.047	-0.047	0.000	0.000	0.000	0.000
416	A	458	GLY	0	-0.004	-0.007	44.933	0.001	0.001	0.000	0.000	0.000	0.000
417	A	459	PHE	0	-0.027	-0.013	43.808	0.004	0.004	0.000	0.000	0.000	0.000
418	A	460	LYS	1	0.852	0.926	40.208	-0.074	-0.074	0.000	0.000	0.000	0.000
419	A	461	ARG	1	0.771	0.865	40.621	-0.057	-0.057	0.000	0.000	0.000	0.000
420	A	462	LEU	0	0.037	0.038	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	463	THR	0	0.028	0.003	47.429	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	464	PRO	0	0.031	0.014	50.941	0.000	0.000	0.000	0.000	0.000	0.000
423	A	465	GLY	0	-0.005	0.018	54.572	0.000	0.000	0.000	0.000	0.000	0.000
424	A	466	GLY	0	-0.023	0.000	51.456	0.001	0.001	0.000	0.000	0.000	0.000
425	A	467	THR	0	-0.045	-0.061	48.287	0.000	0.000	0.000	0.000	0.000	0.000
426	A	468	VAL	0	-0.024	-0.009	42.804	0.002	0.002	0.000	0.000	0.000	0.000
427	A	469	ARG	1	0.961	0.979	39.514	-0.075	-0.075	0.000	0.000	0.000	0.000
428	A	470	LEU	0	0.046	0.032	41.025	0.002	0.002	0.000	0.000	0.000	0.000
429	A	471	ARG	1	0.823	0.851	30.599	-0.104	-0.104	0.000	0.000	0.000	0.000
430	A	472	GLY	0	0.012	0.011	37.211	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	473	ALA	0	0.004	0.013	37.851	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	474	GLY	0	0.026	0.015	41.647	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	475	ILE	0	-0.075	-0.035	43.502	0.002	0.002	0.000	0.000	0.000	0.000
434	A	476	ILE	0	0.038	0.025	45.954	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	477	ARG	1	0.838	0.893	48.613	-0.037	-0.037	0.000	0.000	0.000	0.000
436	A	478	ALA	0	0.021	0.020	51.396	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	479	ASP	-1	-0.824	-0.881	52.945	0.037	0.037	0.000	0.000	0.000	0.000
438	A	480	ASP	-1	-0.831	-0.920	56.258	0.028	0.028	0.000	0.000	0.000	0.000
439	A	481	PHE	0	-0.036	-0.027	54.727	0.002	0.002	0.000	0.000	0.000	0.000
440	A	482	GLY	0	0.030	0.037	56.205	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	483	THR	0	-0.080	-0.063	56.151	0.002	0.002	0.000	0.000	0.000	0.000
442	A	484	ASP	-1	-0.811	-0.890	56.669	0.024	0.024	0.000	0.000	0.000	0.000
443	A	485	GLU	-1	-0.916	-0.972	59.346	0.021	0.021	0.000	0.000	0.000	0.000
444	A	486	ALA	0	-0.078	-0.025	56.633	0.000	0.000	0.000	0.000	0.000	0.000
445	A	487	GLY	0	-0.029	-0.009	56.523	0.001	0.001	0.000	0.000	0.000	0.000
446	A	488	GLN	0	-0.009	-0.005	50.121	0.003	0.003	0.000	0.000	0.000	0.000
447	A	489	VAL	0	-0.018	-0.014	50.541	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	490	THR	0	0.008	0.004	52.392	0.001	0.001	0.000	0.000	0.000	0.000
449	A	491	HIS	0	-0.032	-0.010	53.017	0.000	0.000	0.000	0.000	0.000	0.000
450	A	492	ILE	0	0.017	0.006	49.488	0.000	0.000	0.000	0.000	0.000	0.000
451	A	493	ARG	1	0.859	0.933	53.359	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	494	ALA	0	0.048	0.018	51.184	0.000	0.000	0.000	0.000	0.000	0.000
453	A	495	THR	0	-0.027	-0.010	53.134	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	496	LEU	0	-0.013	-0.011	46.679	0.002	0.002	0.000	0.000	0.000	0.000
455	A	497	LEU	0	-0.036	-0.021	49.522	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	498	GLY	0	0.044	0.019	49.425	0.001	0.001	0.000	0.000	0.000	0.000
457	A	499	GLU	-1	-0.927	-0.977	48.108	0.053	0.053	0.000	0.000	0.000	0.000
458	A	500	ASP	-1	-0.859	-0.910	48.271	0.051	0.051	0.000	0.000	0.000	0.000
459	A	501	ALA	0	-0.019	0.009	48.293	0.000	0.000	0.000	0.000	0.000	0.000
460	A	502	LYS	1	0.807	0.879	46.798	-0.049	-0.049	0.000	0.000	0.000	0.000
461	A	503	ALA	0	0.038	0.028	44.545	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	504	ALA	0	-0.001	0.007	44.013	0.003	0.003	0.000	0.000	0.000	0.000
463	A	505	GLY	0	0.011	-0.001	40.125	0.003	0.003	0.000	0.000	0.000	0.000
464	A	506	VAL	0	-0.059	-0.021	36.810	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	507	ILE	0	-0.013	0.005	38.458	0.002	0.002	0.000	0.000	0.000	0.000
466	A	508	HIS	0	0.048	0.025	36.107	0.006	0.006	0.000	0.000	0.000	0.000
467	A	509	TRP	0	-0.065	-0.038	38.186	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	510	VAL	0	0.035	0.015	38.921	0.002	0.002	0.000	0.000	0.000	0.000
469	A	511	SER	0	0.005	-0.020	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	512	ALA	0	0.004	-0.022	44.513	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	513	GLU	-1	-0.873	-0.915	47.097	0.034	0.034	0.000	0.000	0.000	0.000
472	A	514	ARG	1	0.782	0.850	43.634	-0.037	-0.037	0.000	0.000	0.000	0.000
473	A	515	ALA	0	-0.035	-0.002	41.509	0.001	0.001	0.000	0.000	0.000	0.000
474	A	516	LEU	0	0.022	0.021	37.929	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	517	PRO	0	0.011	0.002	41.276	0.002	0.002	0.000	0.000	0.000	0.000
476	A	518	ALA	0	0.027	0.010	38.778	0.000	0.000	0.000	0.000	0.000	0.000
477	A	519	GLU	-1	-0.783	-0.858	40.160	0.021	0.021	0.000	0.000	0.000	0.000
478	A	520	PHE	0	-0.005	0.004	36.090	0.001	0.001	0.000	0.000	0.000	0.000
479	A	521	ARG	1	0.702	0.834	35.717	-0.023	-0.023	0.000	0.000	0.000	0.000
480	A	522	LEU	0	-0.022	-0.020	34.744	0.004	0.004	0.000	0.000	0.000	0.000
481	A	523	TYR	0	0.071	0.032	32.105	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	524	ASP	-1	-0.823	-0.896	32.769	0.052	0.052	0.000	0.000	0.000	0.000
483	A	525	ARG	1	0.807	0.881	28.084	-0.061	-0.061	0.000	0.000	0.000	0.000
484	A	526	LEU	0	0.025	0.022	32.953	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	527	PHE	0	-0.024	-0.030	34.596	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	528	ARG	1	0.926	0.963	34.902	-0.016	-0.016	0.000	0.000	0.000	0.000
487	A	529	VAL	0	-0.047	-0.025	36.295	0.001	0.001	0.000	0.000	0.000	0.000
488	A	530	PRO	0	0.069	0.037	32.261	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	531	HIS	0	0.012	-0.011	32.653	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	532	PRO	0	-0.001	0.015	34.585	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	533	GLU	-1	-0.824	-0.932	35.461	-0.015	-0.015	0.000	0.000	0.000	0.000
492	A	534	GLY	0	-0.015	0.003	38.368	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	535	GLU	-1	-0.882	-0.940	36.093	0.003	0.003	0.000	0.000	0.000	0.000
494	A	536	ASN	0	-0.044	-0.006	36.356	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	565	GLY	0	0.044	0.012	46.311	0.000	0.000	0.000	0.000	0.000	0.000
496	A	566	PHE	0	0.046	0.004	40.416	0.002	0.002	0.000	0.000	0.000	0.000
497	A	567	MET	0	0.020	0.012	41.817	0.002	0.002	0.000	0.000	0.000	0.000
498	A	568	ARG	1	0.921	0.981	43.512	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	569	TYR	0	-0.012	-0.011	39.381	0.002	0.002	0.000	0.000	0.000	0.000
500	A	570	LEU	0	0.007	0.017	39.040	0.001	0.001	0.000	0.000	0.000	0.000
501	A	571	THR	0	-0.013	-0.021	36.443	0.000	0.000	0.000	0.000	0.000	0.000
502	A	572	PRO	0	-0.021	-0.005	39.548	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	573	ASP	-1	-0.870	-0.958	40.670	0.028	0.028	0.000	0.000	0.000	0.000
504	A	574	SER	0	-0.042	-0.013	36.723	0.001	0.001	0.000	0.000	0.000	0.000
505	A	575	LEU	0	0.003	0.001	36.594	0.001	0.001	0.000	0.000	0.000	0.000
506	A	576	ARG	1	0.949	0.998	38.555	-0.040	-0.040	0.000	0.000	0.000	0.000
507	A	577	VAL	0	-0.001	-0.009	39.108	0.001	0.001	0.000	0.000	0.000	0.000
508	A	578	LEU	0	-0.032	-0.006	39.584	0.000	0.000	0.000	0.000	0.000	0.000
509	A	579	ARG	1	0.851	0.904	41.788	-0.025	-0.025	0.000	0.000	0.000	0.000
510	A	580	GLY	0	0.039	0.023	42.242	0.000	0.000	0.000	0.000	0.000	0.000
511	A	581	TYR	0	-0.031	-0.005	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	582	VAL	0	0.033	0.011	35.011	0.004	0.004	0.000	0.000	0.000	0.000
513	A	583	GLU	-1	-0.760	-0.846	34.208	0.071	0.071	0.000	0.000	0.000	0.000
514	A	584	PRO	0	0.019	-0.004	37.303	0.000	0.000	0.000	0.000	0.000	0.000
515	A	585	SER	0	-0.029	-0.024	34.190	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	586	VAL	0	0.038	0.013	32.569	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	587	ALA	0	-0.036	-0.020	34.399	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	588	GLY	0	-0.015	0.003	35.009	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	589	ASP	-1	-0.815	-0.870	30.348	0.065	0.065	0.000	0.000	0.000	0.000
520	A	590	PRO	0	0.013	0.006	27.893	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	591	ALA	0	0.034	0.021	30.189	0.004	0.004	0.000	0.000	0.000	0.000
522	A	592	ASP	-1	-0.910	-0.962	25.067	0.040	0.040	0.000	0.000	0.000	0.000
523	A	593	THR	0	-0.034	-0.027	25.990	0.009	0.009	0.000	0.000	0.000	0.000
524	A	594	ARG	1	0.813	0.912	22.670	-0.058	-0.058	0.000	0.000	0.000	0.000
525	A	595	TYR	0	-0.010	-0.058	25.876	0.005	0.005	0.000	0.000	0.000	0.000
526	A	596	GLN	0	-0.024	-0.016	24.684	0.000	0.000	0.000	0.000	0.000	0.000
527	A	597	PHE	0	0.015	0.012	27.457	0.000	0.000	0.000	0.000	0.000	0.000
528	A	598	GLU	-1	-0.726	-0.844	30.202	0.106	0.106	0.000	0.000	0.000	0.000
529	A	599	ARG	1	0.684	0.774	31.303	-0.080	-0.080	0.000	0.000	0.000	0.000
530	A	600	GLN	0	-0.029	-0.011	32.410	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	601	GLY	0	-0.048	-0.044	29.197	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	602	TYR	0	-0.016	-0.016	21.695	0.003	0.003	0.000	0.000	0.000	0.000
533	A	603	PHE	0	-0.023	-0.018	27.239	-0.009	-0.009	0.000	0.000	0.000	0.000
534	A	604	TRP	0	0.019	0.020	26.997	0.007	0.007	0.000	0.000	0.000	0.000
535	A	605	ARG	1	0.934	0.983	29.498	-0.045	-0.045	0.000	0.000	0.000	0.000
536	A	606	ASP	-1	-0.769	-0.853	31.314	0.018	0.018	0.000	0.000	0.000	0.000
537	A	607	PRO	0	0.044	0.020	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	608	VAL	0	0.004	-0.009	32.876	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	609	GLU	-1	-0.800	-0.898	35.742	0.013	0.013	0.000	0.000	0.000	0.000
540	A	610	LEU	0	-0.004	0.012	33.212	0.001	0.001	0.000	0.000	0.000	0.000
541	A	611	GLU	-1	-0.949	-0.963	34.884	0.002	0.002	0.000	0.000	0.000	0.000
542	A	612	ARG	1	0.813	0.916	37.830	-0.011	-0.011	0.000	0.000	0.000	0.000
543	A	613	VAL	0	0.004	0.000	41.305	0.001	0.001	0.000	0.000	0.000	0.000
544	A	614	ASP	-1	-0.894	-0.946	44.752	0.009	0.009	0.000	0.000	0.000	0.000
545	A	615	SER	0	-0.071	-0.048	44.477	0.000	0.000	0.000	0.000	0.000	0.000
546	A	616	ARG	1	0.790	0.859	39.977	-0.016	-0.016	0.000	0.000	0.000	0.000
547	A	617	GLU	-1	-0.860	-0.903	39.651	0.022	0.022	0.000	0.000	0.000	0.000
548	A	618	ASP	-1	-0.972	-0.973	41.466	0.020	0.020	0.000	0.000	0.000	0.000
549	A	619	ALA	0	-0.023	-0.009	43.604	0.002	0.002	0.000	0.000	0.000	0.000
550	A	620	LEU	0	-0.008	-0.015	36.563	0.001	0.001	0.000	0.000	0.000	0.000
551	A	621	VAL	0	-0.026	-0.004	36.073	0.002	0.002	0.000	0.000	0.000	0.000
552	A	622	PHE	0	0.027	0.006	32.458	0.001	0.001	0.000	0.000	0.000	0.000
553	A	623	GLY	0	-0.029	-0.016	32.593	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	624	ARG	1	0.830	0.894	30.242	-0.051	-0.051	0.000	0.000	0.000	0.000
555	A	625	ILE	0	-0.011	0.004	24.426	-0.003	-0.003	0.000	0.000	0.000	0.000
556	A	626	ILE	0	-0.021	-0.013	23.921	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	627	THR	0	0.002	-0.006	27.378	0.003	0.003	0.000	0.000	0.000	0.000
558	A	628	LEU	0	0.015	0.016	26.580	0.007	0.007	0.000	0.000	0.000	0.000
559	A	629	LYS	1	0.926	0.964	25.848	-0.095	-0.095	0.000	0.000	0.000	0.000
560	A	630	ASP	-1	-0.725	-0.849	26.722	0.066	0.066	0.000	0.000	0.000	0.000
561	A	631	THR	0	-0.100	-0.062	28.299	0.001	0.001	0.000	0.000	0.000	0.000
562	A	632	TRP	0	-0.072	-0.012	31.193	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)