FMO DATABASE

FMODB ID: YZ122

Calculation Name: 3W35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W35

Chain ID: A

ChEMBL ID:

UniProt ID: A7KH27

Base Structure: X-ray

Registration Date: 2023-06-22

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	459
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8828612.726725
FMO2-HF: Nuclear repulsion	8649058.096347
FMO2-HF: Total energy	-179554.630378
FMO2-MP2: Total energy	-180085.212474

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:56:PHE)

Summations of interaction energy for fragment #1(A:56:PHE)

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.
-22.301	-8.595	23.545	-9.027	-28.221	-0.001

Interaction energy analysis for fragmet #1(A:56:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.019

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	58	LEU	0	-0.003	-0.009	2.187	-5.122	-1.174	5.462	-3.721	-5.689	0.022
4	A	59	ASP	-1	-0.833	-0.866	3.119	0.820	-0.453	0.040	1.735	-0.502	0.001
5	A	60	LYS	1	0.820	0.880	6.154	0.911	0.911	0.000	0.000	0.000	0.000
6	A	61	ASP	-1	-0.835	-0.895	2.440	-4.168	-1.463	5.777	-3.066	-5.416	-0.012
7	A	62	ASN	0	0.020	0.003	3.603	-1.261	-0.275	0.043	-0.264	-0.764	0.000
8	A	63	TYR	0	0.013	-0.031	2.267	-5.502	-2.286	4.450	-2.954	-4.711	0.001
9	A	64	ILE	0	-0.050	-0.024	2.968	2.266	-0.112	0.245	2.588	-0.455	0.001
10	A	65	LYS	1	0.850	0.944	5.689	-0.207	-0.207	0.000	0.000	0.000	0.000
11	A	66	TRP	0	0.010	0.005	2.504	-6.006	-2.041	3.429	-1.618	-5.775	-0.013
12	A	67	ALA	0	-0.042	-0.005	4.415	0.118	0.237	-0.001	-0.027	-0.091	0.000
13	A	68	GLN	0	-0.001	0.011	7.025	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	78	PRO	0	0.097	0.054	16.421	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	79	THR	0	-0.015	-0.030	19.122	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	80	LEU	0	0.020	0.021	21.193	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	81	ALA	0	0.048	0.029	22.970	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	82	ILE	0	0.002	-0.012	24.129	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	83	LEU	0	-0.042	-0.022	20.740	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	84	GLY	0	0.047	0.038	24.874	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	85	PRO	0	0.004	-0.010	24.761	0.002	0.002	0.000	0.000	0.000	0.000
22	A	86	MET	0	0.048	0.035	25.788	0.006	0.006	0.000	0.000	0.000	0.000
23	A	87	ASP	-1	-0.836	-0.879	27.936	0.100	0.100	0.000	0.000	0.000	0.000
24	A	88	VAL	0	-0.016	-0.032	26.249	0.004	0.004	0.000	0.000	0.000	0.000
25	A	89	THR	0	-0.025	-0.025	26.361	0.008	0.008	0.000	0.000	0.000	0.000
26	A	90	VAL	0	0.020	0.016	26.090	0.000	0.000	0.000	0.000	0.000	0.000
27	A	91	PHE	0	0.049	0.016	21.820	0.009	0.009	0.000	0.000	0.000	0.000
28	A	92	LEU	0	0.007	0.010	21.611	0.018	0.018	0.000	0.000	0.000	0.000
29	A	93	TRP	0	-0.045	-0.025	22.850	0.008	0.008	0.000	0.000	0.000	0.000
30	A	94	ILE	0	0.010	-0.011	19.792	0.004	0.004	0.000	0.000	0.000	0.000
31	A	95	ASN	0	-0.034	-0.035	17.066	0.034	0.034	0.000	0.000	0.000	0.000
32	A	96	ARG	1	0.796	0.890	18.477	-0.104	-0.104	0.000	0.000	0.000	0.000
33	A	97	VAL	0	0.013	0.003	20.081	0.000	0.000	0.000	0.000	0.000	0.000
34	A	98	VAL	0	-0.019	-0.007	14.969	0.000	0.000	0.000	0.000	0.000	0.000
35	A	99	TRP	0	0.068	0.024	10.127	0.015	0.015	0.000	0.000	0.000	0.000
36	A	100	LEU	0	-0.042	-0.011	15.918	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	101	ALA	0	0.006	0.009	16.305	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	102	ALA	0	0.020	0.007	11.631	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	103	PHE	0	0.012	-0.003	13.109	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	104	ASP	-1	-0.738	-0.862	15.338	0.108	0.108	0.000	0.000	0.000	0.000
41	A	105	ALA	0	-0.018	-0.012	13.023	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	106	LEU	0	-0.022	-0.021	9.315	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	107	ALA	0	-0.003	0.000	13.470	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	108	PRO	0	-0.007	0.009	16.059	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	109	TYR	0	-0.006	-0.018	12.908	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	110	HIS	0	0.018	0.036	14.597	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	111	GLU	-1	-0.926	-0.956	16.755	0.036	0.036	0.000	0.000	0.000	0.000
48	A	112	THR	0	-0.047	-0.056	20.073	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	113	ALA	0	-0.006	0.008	18.247	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	114	VAL	0	-0.015	-0.003	20.386	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	115	GLY	0	0.054	0.037	20.340	0.006	0.006	0.000	0.000	0.000	0.000
52	A	116	VAL	0	-0.120	-0.076	21.209	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	117	TYR	0	-0.044	-0.050	22.512	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	118	SER	0	-0.009	-0.011	20.341	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	119	GLN	0	-0.038	-0.005	21.487	0.010	0.010	0.000	0.000	0.000	0.000
56	A	120	ILE	0	-0.004	-0.006	18.533	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	121	PRO	0	-0.011	-0.012	21.723	0.003	0.003	0.000	0.000	0.000	0.000
58	A	122	ARG	1	0.850	0.931	19.940	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	123	ARG	1	0.817	0.894	16.120	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	124	PRO	0	-0.003	0.008	18.956	0.005	0.005	0.000	0.000	0.000	0.000
61	A	125	SER	0	0.073	0.026	17.528	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	126	SER	0	0.025	0.009	16.577	0.008	0.008	0.000	0.000	0.000	0.000
63	A	127	GLU	-1	-0.827	-0.887	14.002	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	128	SER	0	0.020	0.005	12.174	0.010	0.010	0.000	0.000	0.000	0.000
65	A	129	ALA	0	-0.042	-0.007	12.619	0.022	0.022	0.000	0.000	0.000	0.000
66	A	130	THR	0	-0.034	-0.040	8.808	0.037	0.037	0.000	0.000	0.000	0.000
67	A	131	ASN	0	0.006	-0.005	5.373	-0.094	-0.094	0.000	0.000	0.000	0.000
68	A	132	ARG	1	0.867	0.939	5.210	0.914	0.914	0.000	0.000	0.000	0.000
69	A	133	ASN	0	-0.033	-0.039	6.294	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	134	LEU	0	0.031	0.017	7.681	0.023	0.023	0.000	0.000	0.000	0.000
71	A	135	ASN	0	-0.001	-0.022	3.091	-2.190	-0.531	0.432	-0.704	-1.387	-0.006
72	A	136	ILE	0	0.003	0.004	5.092	0.153	0.213	-0.001	-0.002	-0.056	0.000
73	A	137	ALA	0	-0.007	0.007	7.162	0.014	0.014	0.000	0.000	0.000	0.000
74	A	138	ALA	0	-0.012	-0.012	6.912	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	139	LEU	0	0.010	0.010	4.567	-0.241	-0.111	-0.001	-0.008	-0.122	0.000
76	A	140	HIS	0	0.076	0.025	8.624	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	141	ALA	0	-0.019	0.009	11.744	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	142	GLN	0	0.020	0.023	9.904	0.074	0.074	0.000	0.000	0.000	0.000
79	A	143	HIS	0	-0.019	-0.018	12.587	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	144	GLY	0	0.016	0.007	14.271	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	145	VAL	0	-0.010	-0.005	16.496	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	146	TRP	0	0.053	0.010	15.449	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	147	LYS	1	0.827	0.908	17.738	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	148	ARG	1	0.841	0.926	19.897	-0.134	-0.134	0.000	0.000	0.000	0.000
85	A	149	VAL	0	-0.066	-0.027	21.012	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	150	LEU	0	-0.050	-0.019	19.357	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	151	PRO	0	0.020	-0.001	20.968	0.012	0.012	0.000	0.000	0.000	0.000
88	A	152	GLN	0	-0.012	0.009	21.899	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	153	GLN	0	0.000	-0.002	18.105	0.005	0.005	0.000	0.000	0.000	0.000
90	A	154	VAL	0	0.021	-0.002	16.442	0.031	0.031	0.000	0.000	0.000	0.000
91	A	155	ASP	-1	-0.888	-0.948	16.073	0.136	0.136	0.000	0.000	0.000	0.000
92	A	156	GLN	0	-0.026	-0.019	13.667	0.023	0.023	0.000	0.000	0.000	0.000
93	A	157	LEU	0	-0.012	0.002	10.184	0.043	0.043	0.000	0.000	0.000	0.000
94	A	158	ARG	1	0.863	0.930	11.631	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	159	GLU	-1	-0.833	-0.897	12.236	0.119	0.119	0.000	0.000	0.000	0.000
96	A	160	LEU	0	-0.015	-0.002	5.614	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	161	MET	0	-0.032	-0.021	7.507	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	162	THR	0	0.019	-0.001	8.586	-0.219	-0.219	0.000	0.000	0.000	0.000
99	A	163	ALA	0	-0.081	-0.038	7.981	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	164	LEU	0	-0.027	-0.010	2.182	-1.972	-1.403	3.670	-0.986	-3.253	0.005
101	A	165	GLY	0	-0.023	-0.004	5.758	-0.252	-0.252	0.000	0.000	0.000	0.000
102	A	166	LEU	0	-0.060	-0.031	6.009	0.156	0.156	0.000	0.000	0.000	0.000
103	A	167	ASP	-1	-0.749	-0.867	9.982	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	168	PRO	0	-0.029	-0.012	12.876	0.052	0.052	0.000	0.000	0.000	0.000
105	A	169	SER	0	-0.074	-0.069	14.201	0.038	0.038	0.000	0.000	0.000	0.000
106	A	170	ASP	-1	-0.830	-0.903	15.259	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	171	GLU	-1	-0.900	-0.934	16.663	0.084	0.084	0.000	0.000	0.000	0.000
108	A	172	THR	0	-0.029	-0.007	17.127	0.007	0.007	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.784	-0.890	18.637	0.074	0.074	0.000	0.000	0.000	0.000
110	A	174	ASN	0	0.005	0.016	19.177	0.003	0.003	0.000	0.000	0.000	0.000
111	A	175	LEU	0	0.036	0.007	18.452	0.004	0.004	0.000	0.000	0.000	0.000
112	A	176	SER	0	-0.061	-0.049	18.464	0.003	0.003	0.000	0.000	0.000	0.000
113	A	177	SER	0	0.025	0.026	15.018	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	178	PRO	0	0.027	0.016	10.436	0.018	0.018	0.000	0.000	0.000	0.000
115	A	179	VAL	0	0.040	0.020	11.608	0.046	0.046	0.000	0.000	0.000	0.000
116	A	180	GLY	0	-0.009	0.007	13.316	0.019	0.019	0.000	0.000	0.000	0.000
117	A	181	ILE	0	-0.024	-0.014	14.741	0.011	0.011	0.000	0.000	0.000	0.000
118	A	182	GLY	0	0.040	0.022	13.529	0.012	0.012	0.000	0.000	0.000	0.000
119	A	183	ASN	0	-0.037	-0.034	14.451	0.028	0.028	0.000	0.000	0.000	0.000
120	A	184	VAL	0	-0.017	-0.004	17.296	0.000	0.000	0.000	0.000	0.000	0.000
121	A	185	ALA	0	-0.006	0.007	16.438	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	186	ALA	0	0.006	0.001	16.586	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	187	LYS	1	0.764	0.871	18.505	-0.066	-0.066	0.000	0.000	0.000	0.000
124	A	188	ASN	0	-0.025	-0.028	21.823	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	189	ALA	0	0.022	0.016	20.185	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	190	PHE	0	0.032	0.013	21.972	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	191	ASN	0	-0.027	-0.026	23.499	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	192	ALA	0	-0.009	0.010	25.714	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	193	LEU	0	0.005	-0.004	23.394	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	194	LYS	1	0.822	0.940	26.872	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	195	ASN	0	0.020	-0.005	28.284	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	196	ASP	-1	-0.821	-0.899	28.035	0.095	0.095	0.000	0.000	0.000	0.000
133	A	197	GLY	0	0.036	0.004	31.238	0.000	0.000	0.000	0.000	0.000	0.000
134	A	198	MET	0	0.019	0.015	28.987	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	199	ASN	0	0.010	0.006	32.381	0.000	0.000	0.000	0.000	0.000	0.000
136	A	200	PHE	0	0.044	0.042	25.918	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	201	LEU	0	0.041	0.006	29.300	0.000	0.000	0.000	0.000	0.000	0.000
138	A	202	GLY	0	-0.007	0.003	32.125	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	203	TYR	0	-0.010	-0.030	35.295	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	204	GLU	-1	-0.885	-0.930	35.807	0.057	0.057	0.000	0.000	0.000	0.000
141	A	205	GLY	0	-0.018	-0.008	38.773	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	206	ARG	1	0.777	0.886	40.080	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	207	LYS	1	0.967	0.987	41.321	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	208	TYR	0	0.049	0.011	42.290	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	209	ASN	0	0.016	0.008	41.161	0.001	0.001	0.000	0.000	0.000	0.000
146	A	210	PRO	0	0.053	0.054	36.522	0.000	0.000	0.000	0.000	0.000	0.000
147	A	211	ARG	1	0.927	0.949	36.978	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	212	PRO	0	0.048	0.027	31.488	0.000	0.000	0.000	0.000	0.000	0.000
149	A	213	TRP	0	0.015	0.011	26.364	0.000	0.000	0.000	0.000	0.000	0.000
150	A	214	ALA	0	-0.012	0.013	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	215	ASP	-1	-0.727	-0.845	37.169	0.058	0.058	0.000	0.000	0.000	0.000
152	A	216	TYR	0	-0.061	-0.044	36.389	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	217	THR	0	-0.158	-0.106	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	218	GLY	0	0.014	0.007	42.448	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	219	TYR	0	-0.089	-0.070	42.808	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	220	GLU	-1	-0.913	-0.962	44.800	0.040	0.040	0.000	0.000	0.000	0.000
157	A	221	PRO	0	-0.044	-0.002	46.078	0.000	0.000	0.000	0.000	0.000	0.000
158	A	222	VAL	0	0.033	0.006	47.973	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	223	ASN	0	-0.035	-0.010	49.622	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	224	THR	0	0.036	0.005	49.731	0.001	0.001	0.000	0.000	0.000	0.000
161	A	225	ALA	0	0.025	0.032	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	226	PHE	0	0.019	0.001	49.670	0.000	0.000	0.000	0.000	0.000	0.000
163	A	227	LYS	1	0.844	0.902	52.983	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	228	VAL	0	0.041	0.036	51.857	0.001	0.001	0.000	0.000	0.000	0.000
165	A	229	ASN	0	-0.027	-0.019	54.164	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	230	ASN	0	0.030	0.005	53.119	0.000	0.000	0.000	0.000	0.000	0.000
167	A	231	PRO	0	0.064	0.036	52.386	0.002	0.002	0.000	0.000	0.000	0.000
168	A	232	SER	0	-0.003	0.016	50.866	0.000	0.000	0.000	0.000	0.000	0.000
169	A	233	ARG	1	0.828	0.898	48.310	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	234	TRP	0	0.034	0.035	41.446	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	235	GLN	0	-0.009	-0.015	45.625	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	236	PRO	0	-0.014	0.020	44.049	0.002	0.002	0.000	0.000	0.000	0.000
173	A	237	GLN	0	-0.036	-0.043	43.292	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	238	LEU	0	0.004	-0.004	44.293	0.001	0.001	0.000	0.000	0.000	0.000
175	A	239	GLN	0	-0.027	-0.011	38.381	0.000	0.000	0.000	0.000	0.000	0.000
176	A	240	ALA	0	0.061	0.028	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	241	HIS	0	-0.027	-0.011	37.006	0.005	0.005	0.000	0.000	0.000	0.000
178	A	242	ASN	0	-0.031	-0.025	36.224	0.000	0.000	0.000	0.000	0.000	0.000
179	A	243	ALA	0	0.003	-0.001	36.096	0.004	0.004	0.000	0.000	0.000	0.000
180	A	244	ARG	1	0.754	0.825	32.040	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	245	ARG	1	0.857	0.921	27.036	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	246	ALA	0	0.050	0.011	31.689	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	247	GLY	0	0.030	0.023	31.876	0.006	0.006	0.000	0.000	0.000	0.000
184	A	248	GLY	0	-0.036	0.001	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	249	GLY	0	-0.024	-0.028	31.859	0.008	0.008	0.000	0.000	0.000	0.000
186	A	250	PRO	0	-0.051	-0.030	29.572	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	251	GLY	0	0.044	0.017	32.830	0.001	0.001	0.000	0.000	0.000	0.000
188	A	252	ASP	-1	-0.904	-0.938	36.413	0.061	0.061	0.000	0.000	0.000	0.000
189	A	253	LEU	0	0.051	0.011	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	254	GLY	0	-0.014	-0.003	41.301	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	255	ILE	0	-0.014	0.006	42.649	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	256	TYR	0	-0.026	-0.014	43.345	0.003	0.003	0.000	0.000	0.000	0.000
193	A	257	VAL	0	0.006	0.004	40.494	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	258	THR	0	-0.022	-0.012	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	259	GLN	0	-0.026	-0.004	39.177	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	260	HIS	0	0.015	-0.016	40.403	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	261	PHE	0	-0.017	-0.003	37.196	0.003	0.003	0.000	0.000	0.000	0.000
198	A	262	VAL	0	0.036	0.012	33.835	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	263	THR	0	0.029	0.026	31.857	0.001	0.001	0.000	0.000	0.000	0.000
200	A	264	PRO	0	0.041	0.054	35.178	0.002	0.002	0.000	0.000	0.000	0.000
201	A	265	GLN	0	-0.002	-0.018	33.965	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	266	THR	0	-0.023	-0.028	31.416	0.003	0.003	0.000	0.000	0.000	0.000
203	A	267	ALA	0	-0.035	-0.014	34.049	0.001	0.001	0.000	0.000	0.000	0.000
204	A	268	ARG	1	0.843	0.925	36.381	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	269	THR	0	-0.005	0.017	30.192	0.001	0.001	0.000	0.000	0.000	0.000
206	A	270	LYS	1	0.874	0.945	28.550	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	271	ALA	0	0.026	0.029	29.533	0.007	0.007	0.000	0.000	0.000	0.000
208	A	272	HIS	0	-0.088	-0.060	25.991	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	273	ILE	0	0.013	0.013	26.399	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	274	PHE	0	-0.015	-0.008	29.068	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	275	ARG	1	0.944	0.950	32.643	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	276	ASP	-1	-0.839	-0.896	35.386	0.051	0.051	0.000	0.000	0.000	0.000
213	A	277	PRO	0	0.062	0.033	35.529	0.000	0.000	0.000	0.000	0.000	0.000
214	A	278	SER	0	-0.054	-0.035	37.301	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	279	ARG	1	0.869	0.933	36.431	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	280	PHE	0	0.006	0.025	34.807	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	281	ARG	1	0.961	0.968	39.359	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	282	ILE	0	0.046	0.038	39.639	0.001	0.001	0.000	0.000	0.000	0.000
219	A	283	PRO	0	-0.015	0.004	42.971	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	284	ARG	1	0.902	0.931	45.246	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	285	PRO	0	0.036	0.028	45.258	0.000	0.000	0.000	0.000	0.000	0.000
222	A	286	GLU	-1	-0.829	-0.894	47.152	0.043	0.043	0.000	0.000	0.000	0.000
223	A	287	PHE	0	0.013	0.012	44.243	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	288	SER	0	0.053	0.031	47.688	0.001	0.001	0.000	0.000	0.000	0.000
225	A	289	ASP	-1	-0.793	-0.840	49.787	0.036	0.036	0.000	0.000	0.000	0.000
226	A	290	HIS	0	-0.003	-0.039	52.942	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	291	THR	0	-0.022	-0.025	55.356	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	292	ASN	0	-0.023	0.001	53.929	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	293	THR	0	0.002	-0.019	55.890	0.001	0.001	0.000	0.000	0.000	0.000
230	A	294	ARG	1	0.954	0.965	56.690	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	295	ALA	0	-0.025	0.003	52.533	0.000	0.000	0.000	0.000	0.000	0.000
232	A	296	TYR	0	-0.037	-0.014	51.693	0.001	0.001	0.000	0.000	0.000	0.000
233	A	297	LYS	1	0.847	0.888	52.001	-0.035	-0.035	0.000	0.000	0.000	0.000
234	A	298	ARG	1	0.848	0.916	49.023	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	299	SER	0	0.004	-0.012	47.919	0.001	0.001	0.000	0.000	0.000	0.000
236	A	300	VAL	0	-0.022	-0.012	47.807	0.002	0.002	0.000	0.000	0.000	0.000
237	A	301	ASP	-1	-0.762	-0.855	49.168	0.040	0.040	0.000	0.000	0.000	0.000
238	A	302	GLU	-1	-0.805	-0.886	46.202	0.048	0.048	0.000	0.000	0.000	0.000
239	A	303	ILE	0	-0.031	-0.006	42.864	0.002	0.002	0.000	0.000	0.000	0.000
240	A	304	ILE	0	-0.030	-0.005	45.785	0.001	0.001	0.000	0.000	0.000	0.000
241	A	305	ASP	-1	-0.847	-0.930	48.027	0.044	0.044	0.000	0.000	0.000	0.000
242	A	306	ALA	0	-0.054	-0.017	42.581	0.001	0.001	0.000	0.000	0.000	0.000
243	A	307	SER	0	-0.002	-0.004	43.629	0.001	0.001	0.000	0.000	0.000	0.000
244	A	308	ALA	0	-0.010	-0.008	44.860	0.000	0.000	0.000	0.000	0.000	0.000
245	A	309	ASN	0	-0.026	-0.005	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	310	LEU	0	-0.031	0.004	39.873	0.002	0.002	0.000	0.000	0.000	0.000
247	A	311	ASN	0	-0.034	-0.033	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	312	ASP	-1	-0.792	-0.902	37.045	0.068	0.068	0.000	0.000	0.000	0.000
249	A	313	GLU	-1	-0.822	-0.900	34.843	0.075	0.075	0.000	0.000	0.000	0.000
250	A	314	ARG	1	0.863	0.923	34.351	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	315	LYS	1	0.803	0.904	35.569	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	316	ALA	0	0.069	0.038	31.247	0.003	0.003	0.000	0.000	0.000	0.000
253	A	317	LEU	0	-0.016	-0.011	30.110	0.006	0.006	0.000	0.000	0.000	0.000
254	A	318	ALA	0	-0.005	-0.006	31.038	0.004	0.004	0.000	0.000	0.000	0.000
255	A	319	GLU	-1	-0.734	-0.853	30.229	0.101	0.101	0.000	0.000	0.000	0.000
256	A	320	ILE	0	-0.018	-0.005	25.790	0.008	0.008	0.000	0.000	0.000	0.000
257	A	321	MET	0	-0.051	-0.008	26.538	0.009	0.009	0.000	0.000	0.000	0.000
258	A	322	GLU	-1	-0.829	-0.897	28.853	0.096	0.096	0.000	0.000	0.000	0.000
259	A	323	ASN	0	-0.028	-0.009	23.522	0.007	0.007	0.000	0.000	0.000	0.000
260	A	324	LYS	1	0.800	0.849	24.108	-0.110	-0.110	0.000	0.000	0.000	0.000
261	A	325	LEU	0	-0.023	-0.006	19.967	0.008	0.008	0.000	0.000	0.000	0.000
262	A	326	TRP	0	0.012	0.017	18.786	0.011	0.011	0.000	0.000	0.000	0.000
263	A	327	GLY	0	0.038	0.015	19.552	0.010	0.010	0.000	0.000	0.000	0.000
264	A	328	ILE	0	-0.040	-0.025	20.531	0.001	0.001	0.000	0.000	0.000	0.000
265	A	329	GLY	0	0.022	0.011	17.076	0.004	0.004	0.000	0.000	0.000	0.000
266	A	330	HIS	0	0.009	-0.002	16.272	0.025	0.025	0.000	0.000	0.000	0.000
267	A	331	SER	0	0.033	0.005	17.244	0.002	0.002	0.000	0.000	0.000	0.000
268	A	332	SER	0	0.000	-0.014	16.279	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	333	ILE	0	-0.007	-0.002	12.052	0.000	0.000	0.000	0.000	0.000	0.000
270	A	334	VAL	0	-0.004	0.015	13.888	0.000	0.000	0.000	0.000	0.000	0.000
271	A	335	ILE	0	0.020	0.020	16.300	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	336	ALA	0	0.012	0.010	13.026	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	337	ASN	0	-0.097	-0.079	10.742	0.005	0.005	0.000	0.000	0.000	0.000
274	A	338	LYS	1	0.818	0.907	13.289	-0.125	-0.125	0.000	0.000	0.000	0.000
275	A	339	TYR	0	-0.060	-0.054	16.413	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	340	ASH	0	-0.025	-0.029	10.406	0.009	0.009	0.000	0.000	0.000	0.000
277	A	341	GLN	0	-0.032	-0.019	12.167	0.014	0.014	0.000	0.000	0.000	0.000
278	A	342	ASN	0	-0.102	-0.056	13.150	0.008	0.008	0.000	0.000	0.000	0.000
279	A	343	ASN	0	0.032	0.010	9.686	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	344	GLU	-1	-0.830	-0.902	12.605	0.142	0.142	0.000	0.000	0.000	0.000
281	A	345	MET	0	-0.012	0.013	12.491	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	346	GLY	0	0.040	0.034	9.946	0.018	0.018	0.000	0.000	0.000	0.000
283	A	347	VAL	0	0.019	0.012	5.409	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	348	HIS	0	-0.001	-0.014	8.228	0.025	0.025	0.000	0.000	0.000	0.000
285	A	349	GLY	0	0.038	0.023	11.842	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	350	TRP	0	0.100	0.033	9.534	0.002	0.002	0.000	0.000	0.000	0.000
287	A	351	CYS	0	-0.016	0.005	10.831	0.009	0.009	0.000	0.000	0.000	0.000
288	A	352	HIS	0	-0.051	-0.032	12.361	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	353	TRP	0	0.029	0.030	14.157	-0.018	-0.018	0.000	0.000	0.000	0.000
290	A	354	MET	0	0.002	0.008	12.019	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	355	LEU	0	-0.014	-0.007	15.291	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	356	ALA	0	0.002	-0.008	17.831	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	357	HIS	0	0.049	0.039	17.820	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	358	VAL	0	-0.002	-0.019	17.810	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	359	LEU	0	-0.063	-0.025	20.558	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	360	ALA	0	0.008	-0.010	23.126	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	361	THR	0	-0.020	-0.008	21.465	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	362	PHE	0	-0.012	-0.011	24.356	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	363	GLU	-1	-0.683	-0.828	25.887	0.094	0.094	0.000	0.000	0.000	0.000
300	A	364	PRO	0	0.001	-0.002	27.642	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	365	LEU	0	-0.014	-0.002	27.696	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	366	ILE	0	0.016	0.022	29.642	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	367	ALA	0	-0.010	-0.008	33.253	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	368	ALA	0	0.007	0.004	33.922	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	369	TRP	0	0.033	-0.010	33.095	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	370	HIS	0	0.017	0.024	36.831	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	371	HIS	0	-0.031	-0.025	38.652	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	372	LYS	1	0.801	0.909	35.600	-0.076	-0.076	0.000	0.000	0.000	0.000
309	A	373	THR	0	-0.024	-0.032	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	374	ARG	1	0.829	0.932	42.587	-0.052	-0.052	0.000	0.000	0.000	0.000
311	A	375	PHE	0	-0.024	-0.022	43.219	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	376	ASP	-1	-0.753	-0.830	44.416	0.048	0.048	0.000	0.000	0.000	0.000
313	A	377	ALA	0	0.009	0.018	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	378	VAL	0	-0.005	0.008	44.586	0.002	0.002	0.000	0.000	0.000	0.000
315	A	379	ARG	1	0.848	0.903	37.303	-0.068	-0.068	0.000	0.000	0.000	0.000
316	A	380	PRO	0	0.053	0.019	42.713	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	381	VAL	0	0.057	0.035	44.716	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	382	THR	0	-0.024	-0.004	46.718	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	383	ALA	0	0.015	0.013	48.705	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	384	ILE	0	0.037	0.007	47.189	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	385	ARG	1	0.893	0.951	47.465	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	386	HIS	0	-0.017	0.003	52.932	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	387	VAL	0	-0.020	0.003	54.278	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	388	TYR	0	-0.006	-0.037	53.899	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	389	GLY	0	0.013	0.015	56.052	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	390	ASN	0	0.004	0.002	56.021	0.002	0.002	0.000	0.000	0.000	0.000
327	A	391	ARG	1	0.873	0.946	58.400	-0.033	-0.033	0.000	0.000	0.000	0.000
328	A	392	LYS	1	0.787	0.890	55.747	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	393	ILE	0	-0.011	0.000	51.199	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	394	ARG	1	0.842	0.896	52.473	-0.039	-0.039	0.000	0.000	0.000	0.000
331	A	395	ALA	0	0.009	-0.002	48.083	0.001	0.001	0.000	0.000	0.000	0.000
332	A	396	TRP	0	0.008	0.014	41.144	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	397	GLY	0	-0.032	-0.026	46.549	0.000	0.000	0.000	0.000	0.000	0.000
334	A	398	GLY	0	0.019	0.013	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	399	VAL	0	-0.001	-0.019	40.419	0.000	0.000	0.000	0.000	0.000	0.000
336	A	400	GLY	0	0.004	0.003	42.560	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	401	MET	0	-0.066	-0.020	43.971	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	402	GLY	0	0.018	0.019	45.750	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	403	THR	0	-0.048	-0.037	46.917	0.000	0.000	0.000	0.000	0.000	0.000
340	A	404	VAL	0	-0.013	0.000	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	405	ASP	-1	-0.781	-0.857	52.242	0.037	0.037	0.000	0.000	0.000	0.000
342	A	406	ILE	0	0.009	0.014	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	407	ARG	1	0.860	0.918	53.388	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	408	ALA	0	0.041	0.016	52.095	0.002	0.002	0.000	0.000	0.000	0.000
345	A	409	SER	0	-0.041	-0.044	51.388	0.002	0.002	0.000	0.000	0.000	0.000
346	A	410	GLU	-1	-0.815	-0.914	51.351	0.039	0.039	0.000	0.000	0.000	0.000
347	A	411	TRP	0	-0.027	-0.006	44.219	0.002	0.002	0.000	0.000	0.000	0.000
348	A	412	SER	0	-0.018	-0.019	43.618	0.000	0.000	0.000	0.000	0.000	0.000
349	A	413	SER	0	-0.062	-0.031	40.337	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	414	TYR	0	-0.024	-0.031	35.301	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	415	LEU	0	0.000	0.012	33.603	0.003	0.003	0.000	0.000	0.000	0.000
352	A	416	PRO	0	0.031	0.019	35.032	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	417	VAL	0	0.009	0.003	36.834	0.002	0.002	0.000	0.000	0.000	0.000
354	A	418	GLY	0	0.032	0.021	36.371	0.000	0.000	0.000	0.000	0.000	0.000
355	A	419	ASP	-1	-0.812	-0.880	35.817	0.077	0.077	0.000	0.000	0.000	0.000
356	A	420	HIS	0	0.040	0.006	34.096	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	421	PRO	0	0.021	0.029	38.751	0.000	0.000	0.000	0.000	0.000	0.000
358	A	422	GLU	-1	-0.798	-0.860	39.714	0.065	0.065	0.000	0.000	0.000	0.000
359	A	423	TYR	0	-0.016	-0.012	39.644	0.003	0.003	0.000	0.000	0.000	0.000
360	A	424	PRO	0	0.003	-0.001	36.880	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	425	SER	0	0.060	0.001	34.503	0.003	0.003	0.000	0.000	0.000	0.000
362	A	426	GLY	0	0.030	0.009	32.844	0.002	0.002	0.000	0.000	0.000	0.000
363	A	427	SER	0	0.020	0.011	29.751	0.006	0.006	0.000	0.000	0.000	0.000
364	A	428	THR	0	0.074	0.029	29.543	0.003	0.003	0.000	0.000	0.000	0.000
365	A	429	SER	0	-0.033	-0.029	31.265	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	430	LEU	0	-0.002	0.003	25.241	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	431	CYM	-1	-0.691	-0.698	26.481	0.123	0.123	0.000	0.000	0.000	0.000
368	A	432	SER	0	-0.011	-0.001	27.291	0.002	0.002	0.000	0.000	0.000	0.000
369	A	433	ALA	0	-0.015	0.001	27.713	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	434	THR	0	-0.015	-0.033	21.916	0.004	0.004	0.000	0.000	0.000	0.000
371	A	435	SER	0	0.020	-0.002	23.928	0.004	0.004	0.000	0.000	0.000	0.000
372	A	436	GLN	0	-0.012	0.005	26.106	0.001	0.001	0.000	0.000	0.000	0.000
373	A	437	ALA	0	-0.042	-0.022	23.056	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	438	ALA	0	0.002	-0.001	21.746	0.001	0.001	0.000	0.000	0.000	0.000
375	A	439	ARG	1	0.796	0.871	22.743	-0.086	-0.086	0.000	0.000	0.000	0.000
376	A	440	ARG	1	0.752	0.835	25.688	-0.079	-0.079	0.000	0.000	0.000	0.000
377	A	441	TYR	0	-0.096	-0.052	16.053	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	442	PHE	0	-0.025	-0.025	16.450	0.004	0.004	0.000	0.000	0.000	0.000
379	A	443	ASP	-1	-0.923	-0.941	22.106	0.072	0.072	0.000	0.000	0.000	0.000
380	A	444	SER	0	0.006	0.008	23.953	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	445	ASP	-1	-0.736	-0.830	25.225	0.093	0.093	0.000	0.000	0.000	0.000
382	A	446	GLU	-1	-0.833	-0.871	22.852	0.106	0.106	0.000	0.000	0.000	0.000
383	A	447	LEU	0	-0.058	-0.048	21.262	0.006	0.006	0.000	0.000	0.000	0.000
384	A	448	ASP	-1	-0.863	-0.930	21.738	0.120	0.120	0.000	0.000	0.000	0.000
385	A	449	TRP	0	0.007	0.018	20.925	0.008	0.008	0.000	0.000	0.000	0.000
386	A	450	THR	0	0.004	-0.015	22.883	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	451	ILE	0	-0.065	-0.025	23.090	0.013	0.013	0.000	0.000	0.000	0.000
388	A	452	ASN	0	0.028	0.014	25.001	-0.014	-0.014	0.000	0.000	0.000	0.000
389	A	453	TYR	0	-0.041	-0.045	26.343	0.010	0.010	0.000	0.000	0.000	0.000
390	A	454	PRO	0	0.051	0.024	27.483	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	455	ALA	0	0.039	0.030	30.468	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	456	GLY	0	-0.067	-0.020	33.500	0.002	0.002	0.000	0.000	0.000	0.000
393	A	457	SER	0	-0.025	-0.039	29.330	0.002	0.002	0.000	0.000	0.000	0.000
394	A	458	THR	0	-0.043	-0.037	30.526	0.004	0.004	0.000	0.000	0.000	0.000
395	A	459	VAL	0	-0.021	-0.018	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	460	VAL	0	-0.068	-0.029	32.448	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	461	GLU	-1	-0.781	-0.855	35.889	0.061	0.061	0.000	0.000	0.000	0.000
398	A	462	PRO	0	0.055	0.047	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	463	GLY	0	-0.047	-0.033	35.351	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	464	ILE	0	-0.080	-0.033	37.204	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	465	THR	0	-0.039	-0.022	36.452	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	466	PRO	0	-0.012	0.005	33.204	0.003	0.003	0.000	0.000	0.000	0.000
403	A	467	GLY	0	0.059	0.031	36.271	0.000	0.000	0.000	0.000	0.000	0.000
404	A	468	LYS	1	0.791	0.889	37.469	-0.065	-0.065	0.000	0.000	0.000	0.000
405	A	469	ASP	-1	-0.832	-0.914	31.336	0.099	0.099	0.000	0.000	0.000	0.000
406	A	470	LEU	0	-0.033	-0.016	31.749	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	471	SER	0	-0.024	-0.023	27.910	0.006	0.006	0.000	0.000	0.000	0.000
408	A	472	ILE	0	-0.002	0.002	28.684	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	473	HIS	0	0.025	0.012	24.866	0.010	0.010	0.000	0.000	0.000	0.000
410	A	474	ILE	0	0.006	0.018	25.819	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	475	PRO	0	0.001	0.005	25.839	0.006	0.006	0.000	0.000	0.000	0.000
412	A	476	THR	0	0.001	-0.026	26.535	0.002	0.002	0.000	0.000	0.000	0.000
413	A	477	TRP	0	0.020	-0.005	20.344	0.003	0.003	0.000	0.000	0.000	0.000
414	A	478	THR	0	-0.040	-0.046	27.025	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	479	ASP	-1	-0.844	-0.922	30.244	0.086	0.086	0.000	0.000	0.000	0.000
416	A	480	PHE	0	0.037	0.018	24.255	0.001	0.001	0.000	0.000	0.000	0.000
417	A	481	THR	0	-0.008	-0.004	28.397	0.001	0.001	0.000	0.000	0.000	0.000
418	A	482	ARG	1	0.836	0.906	30.462	-0.070	-0.070	0.000	0.000	0.000	0.000
419	A	483	THR	0	0.024	0.000	31.156	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	484	CYS	0	-0.110	-0.105	29.243	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	485	ALA	0	-0.004	-0.005	31.304	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	486	THR	0	-0.016	-0.031	34.593	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	487	SER	0	-0.011	-0.008	32.874	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	488	ARG	1	0.799	0.879	32.044	-0.095	-0.095	0.000	0.000	0.000	0.000
425	A	489	VAL	0	-0.020	0.001	36.225	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	490	TRP	0	0.021	0.001	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	491	GLY	0	0.043	0.017	37.045	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	492	GLY	0	-0.007	-0.001	37.897	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	493	VAL	0	-0.035	-0.021	36.351	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	494	HIS	0	-0.078	-0.035	36.477	0.003	0.003	0.000	0.000	0.000	0.000
431	A	495	PHE	0	0.002	0.004	40.117	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	496	GLN	0	0.026	-0.005	40.405	0.003	0.003	0.000	0.000	0.000	0.000
433	A	497	THR	0	0.011	-0.006	41.727	0.001	0.001	0.000	0.000	0.000	0.000
434	A	498	THR	0	-0.058	-0.059	39.180	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	499	VAL	0	-0.025	0.008	36.824	0.002	0.002	0.000	0.000	0.000	0.000
436	A	500	ASP	-1	-0.737	-0.837	37.289	0.063	0.063	0.000	0.000	0.000	0.000
437	A	501	ARG	1	0.852	0.902	38.745	-0.048	-0.048	0.000	0.000	0.000	0.000
438	A	502	THR	0	-0.071	-0.057	34.490	0.001	0.001	0.000	0.000	0.000	0.000
439	A	503	ILE	0	0.012	0.018	33.756	0.004	0.004	0.000	0.000	0.000	0.000
440	A	504	ASP	-1	-0.865	-0.919	34.676	0.062	0.062	0.000	0.000	0.000	0.000
441	A	505	PHE	0	-0.078	-0.043	35.219	0.000	0.000	0.000	0.000	0.000	0.000
442	A	506	GLY	0	0.012	0.003	32.688	0.001	0.001	0.000	0.000	0.000	0.000
443	A	507	GLU	-1	-0.832	-0.902	31.222	0.077	0.077	0.000	0.000	0.000	0.000
444	A	508	GLN	0	-0.027	-0.041	30.998	0.000	0.000	0.000	0.000	0.000	0.000
445	A	509	PHE	0	-0.040	-0.027	29.541	0.000	0.000	0.000	0.000	0.000	0.000
446	A	510	GLY	0	0.063	0.032	26.639	0.005	0.005	0.000	0.000	0.000	0.000
447	A	511	ASP	-1	-0.781	-0.858	26.568	0.080	0.080	0.000	0.000	0.000	0.000
448	A	512	LEU	0	-0.044	-0.023	28.177	0.001	0.001	0.000	0.000	0.000	0.000
449	A	513	ALA	0	-0.014	-0.004	24.296	0.000	0.000	0.000	0.000	0.000	0.000
450	A	514	HIS	0	0.092	0.048	23.226	0.011	0.011	0.000	0.000	0.000	0.000
451	A	515	GLU	-1	-0.815	-0.895	23.986	0.070	0.070	0.000	0.000	0.000	0.000
452	A	516	PHE	0	-0.068	-0.032	23.138	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	517	VAL	0	0.022	0.018	19.137	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	518	GLN	0	0.046	0.030	21.839	-0.008	-0.008	0.000	0.000	0.000	0.000
455	A	519	ARG	1	0.861	0.922	23.661	-0.078	-0.078	0.000	0.000	0.000	0.000
456	A	520	HIS	1	0.822	0.913	21.652	-0.098	-0.098	0.000	0.000	0.000	0.000
457	A	521	VAL	0	0.009	0.009	18.600	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	522	LYS	1	0.869	0.944	21.138	-0.082	-0.082	0.000	0.000	0.000	0.000
459	A	523	GLY	0	-0.003	0.017	24.392	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:PHE)