FMO DATABASE

FMODB ID: 7MMVK

Calculation Name: 5UGQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UGQ

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHR3

Base Structure: X-ray

Registration Date: 2023-09-27

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	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8325584.018563
FMO2-HF: Nuclear repulsion	8149754.176812
FMO2-HF: Total energy	-175829.841751
FMO2-MP2: Total energy	-176340.744159

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:50:VAL)

Summations of interaction energy for fragment #1(A:50:VAL)

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.
-10.367	-2.758	11.39	-5.081	-13.917	-0.033

Interaction energy analysis for fragmet #1(A:50:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / 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	52	TRP	0	-0.008	-0.013	2.752	-3.982	0.460	2.270	-1.610	-5.102	-0.006
4	A	53	THR	0	-0.028	-0.016	3.871	0.525	0.613	0.004	-0.011	-0.081	0.000
5	A	54	PRO	0	0.043	0.030	7.307	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	55	CYS	0	-0.061	-0.040	6.028	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	56	ARG	1	0.981	0.998	11.421	0.170	0.170	0.000	0.000	0.000	0.000
8	A	65	PRO	0	-0.013	-0.032	15.709	0.003	0.003	0.000	0.000	0.000	0.000
9	A	66	GLY	0	0.072	0.040	15.651	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	67	GLY	0	-0.042	-0.011	14.042	0.022	0.022	0.000	0.000	0.000	0.000
11	A	68	ALA	0	-0.058	-0.026	10.985	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	69	LEU	0	0.014	0.009	6.262	0.017	0.017	0.000	0.000	0.000	0.000
13	A	71	GLY	0	0.086	0.042	2.538	-0.529	-0.348	0.981	-0.528	-0.634	0.001
14	A	72	LYS	1	0.764	0.889	2.625	-0.459	-0.144	0.437	0.165	-0.916	-0.001
15	A	73	LEU	0	0.056	0.025	2.386	-3.981	-1.712	4.155	-2.162	-4.262	-0.027
16	A	74	ALA	0	-0.034	0.001	3.662	-0.176	-0.094	0.013	-0.014	-0.080	0.000
17	A	75	VAL	0	0.013	0.010	7.062	0.001	0.001	0.000	0.000	0.000	0.000
18	A	76	PRO	0	0.027	0.033	9.542	0.013	0.013	0.000	0.000	0.000	0.000
19	A	77	VAL	0	-0.014	-0.015	13.218	-0.055	-0.055	0.000	0.000	0.000	0.000
20	A	78	ASP	-1	-0.749	-0.870	15.633	0.080	0.080	0.000	0.000	0.000	0.000
21	A	79	TYR	0	-0.011	-0.055	11.905	0.037	0.037	0.000	0.000	0.000	0.000
22	A	80	ASP	-1	-0.905	-0.940	17.372	0.102	0.102	0.000	0.000	0.000	0.000
23	A	81	ARG	1	0.706	0.836	19.570	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	82	PRO	0	-0.011	-0.009	16.171	0.015	0.015	0.000	0.000	0.000	0.000
25	A	83	ASP	-1	-0.957	-0.963	15.413	0.438	0.438	0.000	0.000	0.000	0.000
26	A	84	GLY	0	0.024	0.008	16.819	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	85	ASP	-1	-0.952	-0.968	16.842	0.214	0.214	0.000	0.000	0.000	0.000
28	A	86	VAL	0	-0.008	-0.009	10.705	0.008	0.008	0.000	0.000	0.000	0.000
29	A	87	ALA	0	-0.020	-0.002	11.586	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	88	ALA	0	-0.006	-0.012	8.001	0.071	0.071	0.000	0.000	0.000	0.000
31	A	89	LEU	0	0.043	0.015	6.483	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	90	ALA	0	-0.046	-0.029	6.087	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	91	LEU	0	0.012	0.015	2.391	-0.781	-0.337	1.259	-0.334	-1.369	0.001
34	A	92	ILE	0	0.005	-0.001	5.809	0.015	0.015	0.000	0.000	0.000	0.000
35	A	93	ARG	1	0.873	0.927	5.939	1.474	1.474	0.000	0.000	0.000	0.000
36	A	94	PHE	0	-0.018	-0.028	8.064	0.035	0.035	0.000	0.000	0.000	0.000
37	A	95	PRO	0	-0.035	-0.016	10.163	0.024	0.024	0.000	0.000	0.000	0.000
38	A	96	ALA	0	0.041	0.026	12.193	0.066	0.066	0.000	0.000	0.000	0.000
39	A	97	THR	0	-0.063	-0.040	15.441	0.016	0.016	0.000	0.000	0.000	0.000
40	A	98	GLY	0	-0.036	-0.013	18.686	0.028	0.028	0.000	0.000	0.000	0.000
41	A	99	ASP	-1	-0.912	-0.931	18.621	-0.274	-0.274	0.000	0.000	0.000	0.000
42	A	100	LYS	1	0.851	0.949	9.772	0.922	0.922	0.000	0.000	0.000	0.000
43	A	101	ILE	0	-0.054	-0.020	16.466	0.015	0.015	0.000	0.000	0.000	0.000
44	A	102	GLY	0	0.052	0.004	13.038	0.006	0.006	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.088	-0.083	9.447	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	104	LEU	0	-0.030	-0.001	11.546	0.060	0.060	0.000	0.000	0.000	0.000
47	A	105	VAL	0	0.017	0.005	9.283	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	106	ILE	0	-0.006	-0.003	11.869	0.069	0.069	0.000	0.000	0.000	0.000
49	A	107	ASN	0	-0.029	-0.034	13.237	0.002	0.002	0.000	0.000	0.000	0.000
50	A	108	PRO	0	0.035	0.028	15.779	0.012	0.012	0.000	0.000	0.000	0.000
51	A	109	GLY	0	0.053	0.026	18.437	0.017	0.017	0.000	0.000	0.000	0.000
52	A	110	GLY	0	-0.001	0.009	19.963	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	111	PRO	0	-0.016	-0.008	20.520	0.006	0.006	0.000	0.000	0.000	0.000
54	A	112	GLY	0	-0.015	-0.013	19.416	0.009	0.009	0.000	0.000	0.000	0.000
55	A	113	GLU	-1	-0.852	-0.933	19.123	-0.106	-0.106	0.000	0.000	0.000	0.000
56	A	114	SER	0	-0.062	-0.046	13.843	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	115	GLY	0	0.087	0.018	13.178	0.001	0.001	0.000	0.000	0.000	0.000
58	A	116	ILE	0	-0.070	-0.031	8.823	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	117	GLU	-1	-0.886	-0.957	12.146	-0.157	-0.157	0.000	0.000	0.000	0.000
60	A	118	ALA	0	0.021	0.011	15.759	0.005	0.005	0.000	0.000	0.000	0.000
61	A	119	ALA	0	0.003	-0.003	12.566	0.005	0.005	0.000	0.000	0.000	0.000
62	A	120	LEU	0	-0.016	-0.010	14.082	0.000	0.000	0.000	0.000	0.000	0.000
63	A	121	GLY	0	0.005	0.016	16.123	0.015	0.015	0.000	0.000	0.000	0.000
64	A	122	VAL	0	0.055	0.010	17.220	0.006	0.006	0.000	0.000	0.000	0.000
65	A	123	PHE	0	-0.049	-0.021	15.707	0.001	0.001	0.000	0.000	0.000	0.000
66	A	124	GLN	0	-0.101	-0.052	17.973	0.017	0.017	0.000	0.000	0.000	0.000
67	A	125	THR	0	-0.043	-0.036	21.328	0.010	0.010	0.000	0.000	0.000	0.000
68	A	126	LEU	0	-0.032	0.006	17.035	0.006	0.006	0.000	0.000	0.000	0.000
69	A	127	PRO	0	0.029	0.019	21.193	0.007	0.007	0.000	0.000	0.000	0.000
70	A	128	LYS	1	0.883	0.908	22.083	0.155	0.155	0.000	0.000	0.000	0.000
71	A	129	ARG	1	0.788	0.847	22.472	0.141	0.141	0.000	0.000	0.000	0.000
72	A	130	VAL	0	0.001	0.007	18.421	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	131	HIS	0	0.090	0.037	15.432	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	132	GLU	-1	-0.854	-0.906	17.888	-0.225	-0.225	0.000	0.000	0.000	0.000
75	A	133	ARG	1	0.808	0.878	18.885	0.227	0.227	0.000	0.000	0.000	0.000
76	A	134	PHE	0	-0.003	-0.002	14.929	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	135	ASP	-1	-0.748	-0.839	9.820	-0.942	-0.942	0.000	0.000	0.000	0.000
78	A	136	LEU	0	0.018	0.025	12.225	0.011	0.011	0.000	0.000	0.000	0.000
79	A	137	VAL	0	-0.009	-0.015	7.155	-0.086	-0.086	0.000	0.000	0.000	0.000
80	A	138	GLY	0	0.028	0.035	9.413	0.098	0.098	0.000	0.000	0.000	0.000
81	A	139	PHE	0	0.002	-0.014	8.101	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	140	ASP	-1	-0.736	-0.850	9.557	-0.179	-0.179	0.000	0.000	0.000	0.000
83	A	141	PRO	0	0.034	0.019	10.913	0.013	0.013	0.000	0.000	0.000	0.000
84	A	142	ARG	1	0.808	0.852	12.676	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	143	GLY	0	0.006	0.009	13.457	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	144	VAL	0	-0.011	0.008	14.789	0.004	0.004	0.000	0.000	0.000	0.000
87	A	145	ALA	0	0.055	0.023	14.422	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	146	SER	0	-0.020	0.004	11.341	0.035	0.035	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.053	-0.039	10.834	0.020	0.020	0.000	0.000	0.000	0.000
90	A	148	ARG	1	0.741	0.907	11.517	0.012	0.012	0.000	0.000	0.000	0.000
91	A	149	PRO	0	0.094	0.030	12.571	0.031	0.031	0.000	0.000	0.000	0.000
92	A	150	ALA	0	0.012	-0.005	16.043	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	151	ILE	0	0.021	-0.012	17.611	0.013	0.013	0.000	0.000	0.000	0.000
94	A	152	TRP	0	-0.002	-0.001	20.037	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	153	CYS	0	-0.087	-0.029	23.866	0.009	0.009	0.000	0.000	0.000	0.000
96	A	154	ASN	0	0.033	0.016	27.477	0.009	0.009	0.000	0.000	0.000	0.000
97	A	155	SER	0	-0.089	-0.060	28.123	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	156	ASP	-1	-0.758	-0.901	28.228	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	157	ALA	0	-0.027	-0.018	30.687	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	158	ASP	-1	-0.821	-0.884	32.322	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	159	ASN	0	0.010	0.031	28.686	0.000	0.000	0.000	0.000	0.000	0.000
102	A	160	ASP	-1	-0.733	-0.828	32.993	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	161	ARG	1	0.851	0.914	35.592	0.005	0.005	0.000	0.000	0.000	0.000
104	A	162	LEU	0	0.013	0.005	34.550	0.001	0.001	0.000	0.000	0.000	0.000
105	A	163	ARG	1	0.770	0.847	32.662	0.039	0.039	0.000	0.000	0.000	0.000
106	A	164	ALA	0	-0.008	0.024	37.643	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	165	GLU	-1	-0.757	-0.834	40.936	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	166	PRO	0	0.023	0.012	41.824	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	167	GLN	0	-0.088	-0.053	37.699	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	168	VAL	0	0.052	0.033	42.976	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	169	ASP	-1	-0.842	-0.893	45.821	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	170	TYR	0	0.025	0.005	42.164	0.001	0.001	0.000	0.000	0.000	0.000
113	A	171	SER	0	-0.021	-0.015	48.107	0.001	0.001	0.000	0.000	0.000	0.000
114	A	172	ARG	1	0.997	0.986	49.340	0.005	0.005	0.000	0.000	0.000	0.000
115	A	173	GLU	-1	-0.979	-0.977	49.204	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	174	GLY	0	0.046	0.025	47.594	0.000	0.000	0.000	0.000	0.000	0.000
117	A	175	VAL	0	0.002	-0.002	44.592	0.000	0.000	0.000	0.000	0.000	0.000
118	A	176	ALA	0	-0.020	-0.012	44.224	0.001	0.001	0.000	0.000	0.000	0.000
119	A	177	HIS	0	-0.070	-0.047	42.788	0.003	0.003	0.000	0.000	0.000	0.000
120	A	178	ILE	0	0.081	0.033	39.752	0.001	0.001	0.000	0.000	0.000	0.000
121	A	179	GLU	-1	-0.757	-0.871	39.793	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	180	ASN	0	-0.090	-0.045	39.954	0.003	0.003	0.000	0.000	0.000	0.000
123	A	181	GLH	0	-0.029	-0.043	38.042	0.001	0.001	0.000	0.000	0.000	0.000
124	A	182	THR	0	-0.032	-0.006	35.026	0.000	0.000	0.000	0.000	0.000	0.000
125	A	183	LYS	1	0.925	0.977	34.969	0.000	0.000	0.000	0.000	0.000	0.000
126	A	184	GLN	0	-0.025	-0.010	35.624	0.001	0.001	0.000	0.000	0.000	0.000
127	A	185	PHE	0	-0.013	0.003	28.274	0.003	0.003	0.000	0.000	0.000	0.000
128	A	186	VAL	0	0.017	-0.011	30.966	0.002	0.002	0.000	0.000	0.000	0.000
129	A	187	GLY	0	-0.015	-0.006	30.980	0.004	0.004	0.000	0.000	0.000	0.000
130	A	188	ARG	1	0.911	0.950	30.484	0.003	0.003	0.000	0.000	0.000	0.000
131	A	190	VAL	0	-0.014	-0.018	26.657	0.006	0.006	0.000	0.000	0.000	0.000
132	A	191	ASP	-1	-0.946	-0.962	27.847	0.039	0.039	0.000	0.000	0.000	0.000
133	A	192	LYS	1	0.805	0.898	25.357	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	193	MET	0	-0.068	0.003	21.751	0.006	0.006	0.000	0.000	0.000	0.000
135	A	194	GLY	0	0.027	0.024	23.025	0.011	0.011	0.000	0.000	0.000	0.000
136	A	195	LYS	1	0.885	0.916	24.385	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	196	ASN	0	-0.003	0.004	20.934	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	197	PHE	0	0.052	0.018	15.471	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	198	LEU	0	0.009	-0.006	20.207	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	199	ALA	0	-0.019	-0.006	22.776	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	200	HIS	0	-0.004	0.016	18.418	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	201	VAL	0	-0.002	-0.012	17.510	0.001	0.001	0.000	0.000	0.000	0.000
143	A	202	GLY	0	0.059	0.031	18.730	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	203	THR	0	0.034	-0.018	18.478	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	204	VAL	0	-0.028	0.008	18.013	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	205	ASN	0	-0.013	-0.013	16.078	0.003	0.003	0.000	0.000	0.000	0.000
147	A	206	VAL	0	-0.027	-0.002	13.550	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	207	ALA	0	0.018	0.002	13.273	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	208	LYS	1	0.854	0.909	13.886	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	209	ASP	-1	-0.744	-0.827	9.923	0.020	0.020	0.000	0.000	0.000	0.000
151	A	210	LEU	0	-0.038	-0.006	8.989	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	211	ASP	-1	-0.779	-0.825	9.788	-0.223	-0.223	0.000	0.000	0.000	0.000
153	A	212	ALA	0	0.017	0.004	7.370	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	213	ILE	0	-0.009	-0.017	5.024	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	214	ARG	1	0.770	0.857	5.641	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	215	ALA	0	-0.029	-0.016	7.558	-0.113	-0.113	0.000	0.000	0.000	0.000
157	A	216	ALA	0	-0.035	-0.016	2.070	0.007	-0.610	2.267	-0.486	-1.164	-0.001
158	A	217	LEU	0	-0.066	-0.026	3.999	-1.522	-1.117	0.004	-0.101	-0.309	0.000
159	A	218	GLY	0	-0.043	-0.011	5.698	0.096	0.096	0.000	0.000	0.000	0.000
160	A	219	ASP	-1	-0.826	-0.874	8.595	-0.582	-0.582	0.000	0.000	0.000	0.000
161	A	220	ASP	-1	-0.844	-0.927	11.167	-0.130	-0.130	0.000	0.000	0.000	0.000
162	A	221	LYS	1	0.842	0.923	14.026	0.197	0.197	0.000	0.000	0.000	0.000
163	A	222	LEU	0	0.016	0.013	11.177	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	223	THR	0	0.001	0.011	13.556	0.066	0.066	0.000	0.000	0.000	0.000
165	A	224	TYR	0	-0.035	-0.036	13.667	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	225	LEU	0	-0.004	0.007	15.751	0.029	0.029	0.000	0.000	0.000	0.000
167	A	226	GLY	0	-0.002	-0.005	17.041	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	227	TYR	0	-0.015	-0.026	19.079	0.005	0.005	0.000	0.000	0.000	0.000
169	A	228	SER	0	0.059	0.020	21.492	0.003	0.003	0.000	0.000	0.000	0.000
170	A	229	TYR	0	-0.020	-0.003	18.390	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	230	GLY	0	0.056	0.033	18.770	0.002	0.002	0.000	0.000	0.000	0.000
172	A	231	THR	0	-0.029	-0.026	19.335	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	232	ARG	1	0.848	0.920	21.871	0.059	0.059	0.000	0.000	0.000	0.000
174	A	233	ILE	0	0.021	0.009	15.155	0.005	0.005	0.000	0.000	0.000	0.000
175	A	234	GLY	0	0.007	0.007	18.200	0.000	0.000	0.000	0.000	0.000	0.000
176	A	235	SER	0	-0.003	-0.012	19.124	0.005	0.005	0.000	0.000	0.000	0.000
177	A	236	ALA	0	0.041	0.024	19.539	0.008	0.008	0.000	0.000	0.000	0.000
178	A	237	TYR	0	-0.046	-0.060	13.347	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	238	ALA	0	-0.038	-0.030	17.970	0.004	0.004	0.000	0.000	0.000	0.000
180	A	239	GLU	-1	-0.787	-0.879	20.720	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	240	GLU	-1	-0.869	-0.896	18.341	0.003	0.003	0.000	0.000	0.000	0.000
182	A	241	PHE	0	-0.027	-0.021	15.364	0.011	0.011	0.000	0.000	0.000	0.000
183	A	242	PRO	0	0.080	0.052	18.462	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	243	GLN	0	-0.019	-0.010	18.638	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	244	ARG	1	0.804	0.871	14.565	0.125	0.125	0.000	0.000	0.000	0.000
186	A	245	VAL	0	0.054	0.044	15.922	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	246	ARG	1	0.804	0.905	17.058	0.267	0.267	0.000	0.000	0.000	0.000
188	A	247	ALA	0	-0.014	-0.013	18.064	0.018	0.018	0.000	0.000	0.000	0.000
189	A	248	MET	0	0.004	-0.002	18.032	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	249	ILE	0	-0.033	-0.006	19.981	0.018	0.018	0.000	0.000	0.000	0.000
191	A	250	LEU	0	-0.011	-0.012	20.705	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	251	ASP	-1	-0.677	-0.843	23.056	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	252	GLY	0	0.061	0.036	24.666	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	253	ALA	0	-0.036	-0.011	25.908	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	254	VAL	0	0.030	0.002	25.506	0.008	0.008	0.000	0.000	0.000	0.000
196	A	255	ASP	-1	-0.814	-0.903	27.204	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	256	PRO	0	-0.026	-0.017	26.152	0.005	0.005	0.000	0.000	0.000	0.000
198	A	257	ASN	0	-0.014	-0.007	28.684	0.009	0.009	0.000	0.000	0.000	0.000
199	A	258	ALA	0	-0.054	-0.012	31.987	0.003	0.003	0.000	0.000	0.000	0.000
200	A	259	ASP	-1	-0.833	-0.927	33.628	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	260	PRO	0	-0.027	-0.020	33.312	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	261	ILE	0	0.082	0.053	34.759	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	262	GLU	-1	-0.831	-0.903	38.145	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	263	ALA	0	-0.105	-0.048	33.490	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	264	GLU	-1	-0.895	-0.936	34.499	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	265	LEU	0	0.007	0.005	36.301	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	266	ARG	1	0.859	0.934	35.446	0.040	0.040	0.000	0.000	0.000	0.000
208	A	267	GLN	0	-0.049	-0.025	30.973	0.000	0.000	0.000	0.000	0.000	0.000
209	A	268	ALA	0	0.021	0.011	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	269	LYS	1	0.861	0.900	39.098	0.040	0.040	0.000	0.000	0.000	0.000
211	A	270	GLY	0	-0.001	0.005	37.187	0.000	0.000	0.000	0.000	0.000	0.000
212	A	271	PHE	0	0.037	0.004	32.750	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	272	GLN	0	0.004	0.014	38.490	0.001	0.001	0.000	0.000	0.000	0.000
214	A	273	ASP	-1	-0.830	-0.898	41.037	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	274	ALA	0	0.000	0.004	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	275	PHE	0	-0.032	-0.014	39.981	0.000	0.000	0.000	0.000	0.000	0.000
217	A	276	ASN	0	-0.011	-0.018	42.376	0.002	0.002	0.000	0.000	0.000	0.000
218	A	277	ASN	0	-0.042	-0.030	41.026	0.003	0.003	0.000	0.000	0.000	0.000
219	A	278	TYR	0	0.016	-0.014	40.761	0.001	0.001	0.000	0.000	0.000	0.000
220	A	279	ALA	0	0.028	0.013	42.664	0.001	0.001	0.000	0.000	0.000	0.000
221	A	280	ALA	0	-0.033	-0.022	46.204	0.002	0.002	0.000	0.000	0.000	0.000
222	A	281	ASP	-1	-0.973	-0.991	43.958	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	282	CYS	0	-0.017	0.037	45.465	0.001	0.001	0.000	0.000	0.000	0.000
224	A	283	ALA	0	0.010	0.012	47.017	0.001	0.001	0.000	0.000	0.000	0.000
225	A	284	LYS	1	0.836	0.927	48.492	0.043	0.043	0.000	0.000	0.000	0.000
226	A	285	ASN	0	-0.026	-0.003	46.024	0.000	0.000	0.000	0.000	0.000	0.000
227	A	286	ALA	0	-0.026	-0.029	50.057	0.002	0.002	0.000	0.000	0.000	0.000
228	A	287	GLY	0	-0.014	-0.010	50.636	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	289	PRO	0	0.029	0.016	46.912	0.002	0.002	0.000	0.000	0.000	0.000
230	A	290	LEU	0	0.002	-0.020	45.800	0.001	0.001	0.000	0.000	0.000	0.000
231	A	291	GLY	0	-0.005	0.000	50.146	0.001	0.001	0.000	0.000	0.000	0.000
232	A	292	ALA	0	-0.004	-0.019	52.310	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	293	ASP	-1	-0.862	-0.937	54.593	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	294	PRO	0	0.034	0.014	50.379	0.000	0.000	0.000	0.000	0.000	0.000
235	A	295	ALA	0	-0.055	-0.020	51.131	0.000	0.000	0.000	0.000	0.000	0.000
236	A	296	LYS	1	0.813	0.884	53.660	0.026	0.026	0.000	0.000	0.000	0.000
237	A	297	ALA	0	0.046	0.039	48.599	0.001	0.001	0.000	0.000	0.000	0.000
238	A	298	VAL	0	0.027	0.012	47.593	0.000	0.000	0.000	0.000	0.000	0.000
239	A	299	GLU	-1	-0.845	-0.905	49.568	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	300	VAL	0	0.010	0.014	51.286	0.001	0.001	0.000	0.000	0.000	0.000
241	A	301	TYR	0	0.014	-0.011	42.083	0.001	0.001	0.000	0.000	0.000	0.000
242	A	302	HIS	1	0.777	0.852	47.331	0.027	0.027	0.000	0.000	0.000	0.000
243	A	303	SER	0	-0.095	-0.056	50.139	0.001	0.001	0.000	0.000	0.000	0.000
244	A	304	LEU	0	-0.003	0.002	48.600	0.001	0.001	0.000	0.000	0.000	0.000
245	A	305	VAL	0	0.011	0.003	44.672	0.000	0.000	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.803	-0.890	47.737	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	307	PRO	0	-0.042	-0.012	50.201	0.001	0.001	0.000	0.000	0.000	0.000
248	A	308	LEU	0	0.002	0.002	44.940	0.001	0.001	0.000	0.000	0.000	0.000
249	A	309	VAL	0	-0.061	-0.014	47.446	0.001	0.001	0.000	0.000	0.000	0.000
250	A	310	ASP	-1	-0.841	-0.933	49.855	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	311	PRO	0	-0.052	-0.021	53.152	0.000	0.000	0.000	0.000	0.000	0.000
252	A	312	ASP	-1	-0.938	-0.959	55.673	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	313	ASN	0	-0.050	-0.042	52.935	0.001	0.001	0.000	0.000	0.000	0.000
254	A	314	PRO	0	0.075	0.033	50.318	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	315	ARG	1	0.802	0.905	45.462	0.009	0.009	0.000	0.000	0.000	0.000
256	A	316	ILE	0	-0.049	-0.020	48.263	0.000	0.000	0.000	0.000	0.000	0.000
257	A	317	SER	0	-0.011	-0.002	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	ARG	1	0.768	0.881	47.816	0.018	0.018	0.000	0.000	0.000	0.000
259	A	319	PRO	0	0.008	0.008	44.878	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	320	ALA	0	0.047	0.046	45.657	0.001	0.001	0.000	0.000	0.000	0.000
261	A	321	ARG	1	0.937	0.965	45.730	0.025	0.025	0.000	0.000	0.000	0.000
262	A	322	THR	0	-0.011	-0.002	41.767	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	323	LYS	1	0.868	0.928	39.957	0.036	0.036	0.000	0.000	0.000	0.000
264	A	324	ASP	-1	-0.844	-0.895	37.250	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	325	PRO	0	-0.007	-0.023	39.405	0.001	0.001	0.000	0.000	0.000	0.000
266	A	326	ARG	1	0.729	0.822	34.639	0.039	0.039	0.000	0.000	0.000	0.000
267	A	327	GLY	0	0.016	0.024	41.210	0.002	0.002	0.000	0.000	0.000	0.000
268	A	328	LEU	0	-0.038	-0.014	40.257	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	329	SER	0	0.063	0.017	40.474	0.001	0.001	0.000	0.000	0.000	0.000
270	A	330	TYR	0	0.044	0.007	42.417	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	331	SER	0	-0.001	-0.008	39.233	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	332	ASP	-1	-0.758	-0.868	36.558	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	333	ALA	0	-0.002	0.006	38.243	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	334	ILE	0	0.003	0.014	39.057	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	335	VAL	0	0.014	0.009	33.651	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	336	GLY	0	0.013	0.003	35.125	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	337	THR	0	0.010	-0.007	36.298	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	338	ILE	0	0.001	0.004	33.640	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	339	MET	0	-0.037	-0.001	28.810	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	340	ALA	0	0.000	-0.006	32.756	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	341	LEU	0	-0.039	-0.013	35.217	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	342	TYR	0	-0.012	-0.011	28.374	0.000	0.000	0.000	0.000	0.000	0.000
283	A	343	SER	0	0.004	-0.014	30.984	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	344	PRO	0	0.083	0.046	33.128	0.002	0.002	0.000	0.000	0.000	0.000
285	A	345	ASN	0	-0.050	-0.023	31.054	0.005	0.005	0.000	0.000	0.000	0.000
286	A	346	LEU	0	-0.037	-0.013	30.981	0.000	0.000	0.000	0.000	0.000	0.000
287	A	347	TRP	0	0.033	0.017	35.252	0.004	0.004	0.000	0.000	0.000	0.000
288	A	348	GLN	0	-0.066	-0.026	38.713	0.003	0.003	0.000	0.000	0.000	0.000
289	A	349	HIS	0	0.086	0.034	35.168	0.003	0.003	0.000	0.000	0.000	0.000
290	A	350	LEU	0	0.002	0.020	38.733	0.003	0.003	0.000	0.000	0.000	0.000
291	A	351	THR	0	0.038	0.022	40.256	0.003	0.003	0.000	0.000	0.000	0.000
292	A	352	ASP	-1	-0.856	-0.904	41.277	-0.048	-0.048	0.000	0.000	0.000	0.000
293	A	353	GLY	0	-0.014	-0.016	41.614	0.002	0.002	0.000	0.000	0.000	0.000
294	A	354	LEU	0	-0.016	-0.018	42.487	0.003	0.003	0.000	0.000	0.000	0.000
295	A	355	SER	0	-0.012	-0.029	45.524	0.003	0.003	0.000	0.000	0.000	0.000
296	A	356	GLU	-1	-0.822	-0.875	42.708	-0.040	-0.040	0.000	0.000	0.000	0.000
297	A	357	LEU	0	0.020	0.016	44.792	0.002	0.002	0.000	0.000	0.000	0.000
298	A	358	VAL	0	-0.045	0.000	48.032	0.002	0.002	0.000	0.000	0.000	0.000
299	A	359	ASP	-1	-0.970	-0.969	50.393	-0.027	-0.027	0.000	0.000	0.000	0.000
300	A	360	ASN	0	-0.068	-0.047	49.948	0.000	0.000	0.000	0.000	0.000	0.000
301	A	361	ARG	1	0.742	0.845	44.877	0.033	0.033	0.000	0.000	0.000	0.000
302	A	362	GLY	0	0.111	0.028	43.652	0.000	0.000	0.000	0.000	0.000	0.000
303	A	363	ASP	-1	-0.796	-0.887	40.864	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	364	THR	0	-0.032	-0.054	38.078	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	365	LEU	0	0.010	0.004	37.538	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	366	LEU	0	-0.023	0.008	37.010	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	367	ALA	0	-0.011	0.000	34.572	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	368	LEU	0	-0.035	-0.009	33.025	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	369	ALA	0	0.046	0.018	32.548	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	370	ASP	-1	-0.753	-0.841	31.351	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	371	MET	0	-0.064	-0.025	27.841	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	372	TYR	0	0.008	-0.008	27.691	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	373	MET	0	-0.073	-0.041	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	374	ARG	1	0.838	0.931	21.202	0.110	0.110	0.000	0.000	0.000	0.000
315	A	375	ARG	1	0.820	0.904	26.145	0.039	0.039	0.000	0.000	0.000	0.000
316	A	376	ASP	-1	-0.750	-0.860	25.993	-0.058	-0.058	0.000	0.000	0.000	0.000
317	A	377	SER	0	0.027	-0.005	28.103	0.004	0.004	0.000	0.000	0.000	0.000
318	A	378	HIS	0	-0.129	-0.072	28.973	0.003	0.003	0.000	0.000	0.000	0.000
319	A	379	GLY	0	-0.008	-0.012	30.963	0.005	0.005	0.000	0.000	0.000	0.000
320	A	380	ARG	1	0.787	0.892	25.742	0.052	0.052	0.000	0.000	0.000	0.000
321	A	381	TYR	0	-0.005	-0.022	26.332	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	382	ASN	0	0.021	0.030	20.567	0.011	0.011	0.000	0.000	0.000	0.000
323	A	383	ASN	0	-0.015	-0.032	18.814	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	384	SER	0	-0.009	0.005	21.481	0.007	0.007	0.000	0.000	0.000	0.000
325	A	385	GLY	0	0.035	0.017	22.354	0.002	0.002	0.000	0.000	0.000	0.000
326	A	386	ASP	-1	-0.718	-0.871	24.175	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	387	ALA	0	-0.030	-0.025	20.027	0.005	0.005	0.000	0.000	0.000	0.000
328	A	388	ARG	1	0.883	0.949	22.027	0.075	0.075	0.000	0.000	0.000	0.000
329	A	389	VAL	0	0.022	0.007	23.997	0.002	0.002	0.000	0.000	0.000	0.000
330	A	390	ALA	0	0.017	0.001	22.971	0.003	0.003	0.000	0.000	0.000	0.000
331	A	391	ILE	0	-0.020	-0.016	18.657	0.004	0.004	0.000	0.000	0.000	0.000
332	A	392	ASN	0	0.021	-0.010	22.658	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	393	CYS	0	-0.108	-0.047	25.926	0.004	0.004	0.000	0.000	0.000	0.000
334	A	394	VAL	0	-0.016	0.014	22.603	0.004	0.004	0.000	0.000	0.000	0.000
335	A	395	ASP	-1	-0.754	-0.844	22.658	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	396	GLN	0	-0.003	0.003	25.494	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	397	PRO	0	-0.005	-0.013	29.228	0.003	0.003	0.000	0.000	0.000	0.000
338	A	398	PRO	0	-0.002	0.021	32.045	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	399	VAL	0	0.047	0.020	33.943	0.002	0.002	0.000	0.000	0.000	0.000
340	A	400	THR	0	-0.025	-0.027	37.308	0.000	0.000	0.000	0.000	0.000	0.000
341	A	401	ASP	-1	-0.866	-0.911	39.729	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	402	ARG	1	0.882	0.912	43.151	0.005	0.005	0.000	0.000	0.000	0.000
343	A	403	ASP	-1	-0.871	-0.936	45.193	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	404	LYS	1	0.848	0.917	42.369	0.009	0.009	0.000	0.000	0.000	0.000
345	A	405	VAL	0	0.046	0.025	40.498	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	406	ILE	0	-0.059	-0.016	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	407	ASP	-1	-0.845	-0.938	46.557	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	408	GLU	-1	-0.878	-0.953	39.104	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	409	ASP	-1	-0.795	-0.886	43.882	-0.021	-0.021	0.000	0.000	0.000	0.000
350	A	410	ARG	1	0.739	0.861	45.047	0.017	0.017	0.000	0.000	0.000	0.000
351	A	411	ARG	1	0.805	0.885	43.670	0.023	0.023	0.000	0.000	0.000	0.000
352	A	412	ALA	0	0.029	0.002	42.595	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	413	ARG	1	0.778	0.867	44.283	0.018	0.018	0.000	0.000	0.000	0.000
354	A	414	GLU	-1	-0.912	-0.954	47.110	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	415	ILE	0	-0.062	-0.020	42.758	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	416	ALA	0	-0.016	-0.017	42.380	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	417	PRO	0	0.036	0.023	44.378	0.000	0.000	0.000	0.000	0.000	0.000
358	A	418	PHE	0	-0.029	-0.002	39.407	0.001	0.001	0.000	0.000	0.000	0.000
359	A	419	MET	0	0.010	0.008	38.502	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	420	SER	0	-0.046	0.009	43.440	0.002	0.002	0.000	0.000	0.000	0.000
361	A	421	TYR	0	0.058	0.019	46.104	0.000	0.000	0.000	0.000	0.000	0.000
362	A	422	GLY	0	0.005	0.009	48.567	0.001	0.001	0.000	0.000	0.000	0.000
363	A	423	LYS	1	0.919	0.948	51.696	0.017	0.017	0.000	0.000	0.000	0.000
364	A	424	PHE	0	0.040	0.023	48.947	0.000	0.000	0.000	0.000	0.000	0.000
365	A	425	THR	0	-0.010	-0.019	50.085	0.000	0.000	0.000	0.000	0.000	0.000
366	A	426	GLY	0	-0.049	-0.016	51.339	0.001	0.001	0.000	0.000	0.000	0.000
367	A	427	ASP	-1	-0.902	-0.974	47.981	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	428	ALA	0	0.032	0.011	44.147	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	429	PRO	0	-0.043	-0.004	40.980	0.002	0.002	0.000	0.000	0.000	0.000
370	A	430	LEU	0	-0.007	-0.002	39.098	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	431	GLY	0	0.077	0.041	35.838	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	432	THR	0	0.027	-0.021	31.445	0.002	0.002	0.000	0.000	0.000	0.000
373	A	434	ALA	0	-0.018	0.010	32.501	0.003	0.003	0.000	0.000	0.000	0.000
374	A	435	PHE	0	-0.040	-0.030	34.676	0.003	0.003	0.000	0.000	0.000	0.000
375	A	436	TRP	0	0.048	0.028	25.607	0.003	0.003	0.000	0.000	0.000	0.000
376	A	437	PRO	0	-0.050	-0.016	29.442	0.002	0.002	0.000	0.000	0.000	0.000
377	A	438	VAL	0	-0.010	-0.016	25.584	0.007	0.007	0.000	0.000	0.000	0.000
378	A	439	PRO	0	0.011	0.014	28.068	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	440	PRO	0	-0.016	0.001	27.349	0.002	0.002	0.000	0.000	0.000	0.000
380	A	441	THR	0	-0.008	-0.006	23.210	0.001	0.001	0.000	0.000	0.000	0.000
381	A	442	SER	0	-0.029	-0.024	24.088	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	443	GLN	0	0.028	0.005	26.402	0.005	0.005	0.000	0.000	0.000	0.000
383	A	444	PRO	0	0.005	0.019	29.390	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	445	HIS	1	0.756	0.842	26.196	0.041	0.041	0.000	0.000	0.000	0.000
385	A	446	ALA	0	0.013	0.017	30.372	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	447	VAL	0	-0.029	-0.014	25.674	0.002	0.002	0.000	0.000	0.000	0.000
387	A	448	SER	0	-0.046	-0.028	27.848	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	449	ALA	0	0.055	0.021	24.669	0.003	0.003	0.000	0.000	0.000	0.000
389	A	450	PRO	0	-0.020	-0.020	26.713	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	451	GLY	0	-0.042	-0.017	27.141	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	452	LEU	0	-0.042	0.005	21.646	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	453	VAL	0	-0.008	0.005	21.615	0.006	0.006	0.000	0.000	0.000	0.000
393	A	454	PRO	0	0.034	0.006	24.725	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	455	THR	0	0.014	0.033	22.983	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	456	VAL	0	-0.015	-0.013	24.424	0.011	0.011	0.000	0.000	0.000	0.000
396	A	457	VAL	0	-0.007	0.001	25.131	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	458	VAL	0	-0.017	-0.011	26.306	0.006	0.006	0.000	0.000	0.000	0.000
398	A	459	SER	0	-0.012	-0.006	28.437	0.000	0.000	0.000	0.000	0.000	0.000
399	A	460	THR	0	0.033	0.018	30.986	0.001	0.001	0.000	0.000	0.000	0.000
400	A	461	THR	0	-0.070	-0.069	33.397	0.002	0.002	0.000	0.000	0.000	0.000
401	A	462	HIS	0	-0.067	-0.033	36.789	0.007	0.007	0.000	0.000	0.000	0.000
402	A	463	ASP	-1	-0.739	-0.860	30.455	-0.086	-0.086	0.000	0.000	0.000	0.000
403	A	464	PRO	0	-0.027	-0.008	33.369	0.003	0.003	0.000	0.000	0.000	0.000
404	A	465	ALA	0	0.025	0.019	29.868	0.004	0.004	0.000	0.000	0.000	0.000
405	A	466	THR	0	-0.050	-0.024	27.540	0.001	0.001	0.000	0.000	0.000	0.000
406	A	467	PRO	0	0.034	0.019	30.930	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	468	TYR	0	0.051	0.035	33.312	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	469	LYS	1	0.860	0.895	34.291	0.044	0.044	0.000	0.000	0.000	0.000
409	A	470	ALA	0	0.052	0.034	31.483	0.001	0.001	0.000	0.000	0.000	0.000
410	A	471	GLY	0	0.051	0.011	30.283	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	472	VAL	0	-0.045	-0.026	31.324	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	473	ASP	-1	-0.825	-0.890	33.386	-0.049	-0.049	0.000	0.000	0.000	0.000
413	A	474	LEU	0	0.018	0.017	25.419	0.001	0.001	0.000	0.000	0.000	0.000
414	A	475	ALA	0	0.022	0.008	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	476	ASN	0	-0.041	-0.040	30.449	0.003	0.003	0.000	0.000	0.000	0.000
416	A	477	GLN	0	-0.074	-0.044	30.073	0.003	0.003	0.000	0.000	0.000	0.000
417	A	478	LEU	0	-0.011	-0.009	24.978	0.001	0.001	0.000	0.000	0.000	0.000
418	A	479	ARG	1	0.855	0.948	28.557	0.048	0.048	0.000	0.000	0.000	0.000
419	A	480	GLY	0	0.019	0.026	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	481	SER	0	-0.049	-0.030	28.977	0.007	0.007	0.000	0.000	0.000	0.000
421	A	482	LEU	0	-0.037	-0.013	29.699	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	483	LEU	0	-0.027	-0.002	29.078	0.002	0.002	0.000	0.000	0.000	0.000
423	A	484	THR	0	-0.032	-0.034	31.651	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	485	PHE	0	0.004	0.000	32.200	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	486	ASP	-1	-0.873	-0.912	34.210	-0.060	-0.060	0.000	0.000	0.000	0.000
426	A	487	GLY	0	0.047	0.021	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	488	THR	0	-0.050	-0.016	36.850	0.003	0.003	0.000	0.000	0.000	0.000
428	A	489	GLN	0	-0.001	-0.014	30.098	0.005	0.005	0.000	0.000	0.000	0.000
429	A	490	HIS	0	-0.057	-0.021	27.102	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	491	THR	0	-0.082	-0.022	24.893	-0.012	-0.012	0.000	0.000	0.000	0.000
431	A	492	VAL	0	0.014	-0.011	26.803	0.005	0.005	0.000	0.000	0.000	0.000
432	A	493	VAL	0	-0.034	-0.014	22.828	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	494	PHE	0	-0.021	-0.015	19.485	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	495	GLN	0	-0.056	-0.015	23.970	0.001	0.001	0.000	0.000	0.000	0.000
435	A	496	GLY	0	0.022	0.018	26.594	0.010	0.010	0.000	0.000	0.000	0.000
436	A	497	ASP	-1	-0.808	-0.900	29.269	-0.098	-0.098	0.000	0.000	0.000	0.000
437	A	498	SER	0	0.042	0.008	30.085	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	520	CYS	0	-0.053	0.002	30.987	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	500	ILE	0	0.038	0.005	27.617	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	501	ASP	-1	-0.761	-0.894	26.267	-0.165	-0.165	0.000	0.000	0.000	0.000
441	A	502	GLU	-1	-0.852	-0.851	26.879	-0.144	-0.144	0.000	0.000	0.000	0.000
442	A	503	TYR	0	0.009	-0.019	28.691	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	504	VAL	0	0.016	0.015	23.109	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	505	THR	0	-0.040	-0.040	23.912	-0.020	-0.020	0.000	0.000	0.000	0.000
445	A	506	ALA	0	-0.037	-0.018	24.686	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	507	TYR	0	-0.002	-0.021	22.128	-0.007	-0.007	0.000	0.000	0.000	0.000
447	A	508	LEU	0	-0.004	0.008	18.780	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	509	ILE	0	-0.028	-0.010	21.137	-0.015	-0.015	0.000	0.000	0.000	0.000
449	A	510	GLY	0	-0.017	-0.010	23.065	0.001	0.001	0.000	0.000	0.000	0.000
450	A	511	GLY	0	0.018	0.023	24.752	0.009	0.009	0.000	0.000	0.000	0.000
451	A	512	THR	0	-0.102	-0.048	25.598	0.013	0.013	0.000	0.000	0.000	0.000
452	A	513	THR	0	0.027	0.015	27.931	-0.006	-0.006	0.000	0.000	0.000	0.000
453	A	514	PRO	0	-0.006	-0.005	28.980	0.004	0.004	0.000	0.000	0.000	0.000
454	A	515	PRO	0	-0.021	0.011	32.213	0.003	0.003	0.000	0.000	0.000	0.000
455	A	516	SER	0	0.053	0.008	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	517	GLY	0	-0.024	-0.011	37.071	0.002	0.002	0.000	0.000	0.000	0.000
457	A	518	ALA	0	0.013	0.012	34.285	0.001	0.001	0.000	0.000	0.000	0.000
458	A	519	LYS	1	0.908	0.954	35.572	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:VAL)