FMO DATABASE

FMODB ID: R5RV8

Calculation Name: 4C4V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C4V

Chain ID: A

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	447
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7305313.254343
FMO2-HF: Nuclear repulsion	7129516.629866
FMO2-HF: Total energy	-175796.624477
FMO2-MP2: Total energy	-176311.492234

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:347:PHE)

Summations of interaction energy for fragment #1(A:347: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.
-13.514	-3.467	10.818	-7.357	-13.507	-0.027

Interaction energy analysis for fragmet #1(A:347:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.005

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	349	VAL	0	0.043	0.034	3.847	-1.137	0.706	-0.025	-0.916	-0.902	0.001
4	A	350	ARG	1	0.889	0.965	6.412	0.616	0.616	0.000	0.000	0.000	0.000
5	A	351	LYS	1	0.928	0.946	9.212	0.350	0.350	0.000	0.000	0.000	0.000
6	A	352	ILE	0	-0.027	0.003	10.869	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	353	ARG	1	0.906	0.962	11.450	0.240	0.240	0.000	0.000	0.000	0.000
8	A	354	PHE	0	0.048	0.004	15.380	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	355	GLU	-1	-0.971	-0.981	17.309	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	356	GLY	0	0.088	0.041	19.875	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	357	ASN	0	-0.024	-0.005	22.152	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	358	ASP	-1	-0.908	-0.943	24.131	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	359	THR	0	0.015	-0.001	27.790	0.006	0.006	0.000	0.000	0.000	0.000
14	A	360	SER	0	-0.037	-0.008	25.430	0.002	0.002	0.000	0.000	0.000	0.000
15	A	361	LYS	1	0.902	0.929	26.394	0.081	0.081	0.000	0.000	0.000	0.000
16	A	362	ASP	-1	-0.869	-0.940	20.877	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	363	ALA	0	0.021	-0.010	21.958	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	364	VAL	0	-0.060	-0.033	23.186	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	365	LEU	0	0.052	0.025	20.463	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	366	ARG	1	0.848	0.949	15.345	0.240	0.240	0.000	0.000	0.000	0.000
21	A	367	ARG	1	0.925	0.967	18.943	0.109	0.109	0.000	0.000	0.000	0.000
22	A	368	GLU	-1	-0.942	-0.959	21.182	-0.177	-0.177	0.000	0.000	0.000	0.000
23	A	369	MET	0	-0.026	-0.006	15.371	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	370	ARG	1	0.892	0.957	16.219	0.300	0.300	0.000	0.000	0.000	0.000
25	A	371	GLN	0	0.101	0.038	8.499	-0.253	-0.253	0.000	0.000	0.000	0.000
26	A	372	MET	0	-0.020	-0.011	12.194	0.041	0.041	0.000	0.000	0.000	0.000
27	A	373	GLU	-1	-0.849	-0.941	10.471	-0.491	-0.491	0.000	0.000	0.000	0.000
28	A	374	GLY	0	-0.040	-0.019	9.374	0.124	0.124	0.000	0.000	0.000	0.000
29	A	375	ALA	0	-0.025	-0.009	8.500	0.155	0.155	0.000	0.000	0.000	0.000
30	A	376	TRP	0	-0.021	-0.033	3.082	-4.746	-3.230	0.428	-0.613	-1.330	0.003
31	A	377	LEU	0	-0.026	-0.006	2.919	-0.779	0.728	0.372	-0.531	-1.348	0.000
32	A	378	GLY	0	0.065	0.031	4.761	-0.620	-0.554	-0.001	-0.011	-0.055	0.000
33	A	379	SER	0	-0.009	-0.012	7.157	0.295	0.295	0.000	0.000	0.000	0.000
34	A	380	ASP	-1	-0.900	-0.942	8.984	-0.752	-0.752	0.000	0.000	0.000	0.000
35	A	381	LEU	0	-0.047	-0.038	10.121	0.145	0.145	0.000	0.000	0.000	0.000
36	A	382	VAL	0	-0.019	0.001	8.314	0.076	0.076	0.000	0.000	0.000	0.000
37	A	383	ASP	-1	-0.848	-0.926	11.663	-0.318	-0.318	0.000	0.000	0.000	0.000
38	A	384	GLN	0	-0.017	-0.017	14.436	0.077	0.077	0.000	0.000	0.000	0.000
39	A	385	GLY	0	-0.018	-0.011	15.417	0.040	0.040	0.000	0.000	0.000	0.000
40	A	386	LYS	1	0.903	0.953	15.873	0.294	0.294	0.000	0.000	0.000	0.000
41	A	387	GLU	-1	-0.847	-0.916	17.926	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	388	ARG	1	0.851	0.922	19.910	0.264	0.264	0.000	0.000	0.000	0.000
43	A	389	LEU	0	0.060	0.030	18.817	0.017	0.017	0.000	0.000	0.000	0.000
44	A	390	ASN	0	0.016	0.011	22.110	0.006	0.006	0.000	0.000	0.000	0.000
45	A	391	ARG	1	0.894	0.954	24.597	0.174	0.174	0.000	0.000	0.000	0.000
46	A	392	LEU	0	-0.013	0.002	23.830	0.010	0.010	0.000	0.000	0.000	0.000
47	A	393	GLY	0	-0.027	0.002	27.376	0.009	0.009	0.000	0.000	0.000	0.000
48	A	394	PHE	0	0.045	0.012	28.066	0.008	0.008	0.000	0.000	0.000	0.000
49	A	395	PHE	0	0.010	-0.005	24.413	0.001	0.001	0.000	0.000	0.000	0.000
50	A	396	GLU	-1	-0.935	-0.948	27.085	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	397	THR	0	-0.001	-0.002	23.713	0.002	0.002	0.000	0.000	0.000	0.000
52	A	398	VAL	0	-0.025	-0.014	18.947	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	399	ASP	-1	-0.899	-0.938	17.573	-0.135	-0.135	0.000	0.000	0.000	0.000
54	A	400	THR	0	-0.070	-0.045	12.315	0.003	0.003	0.000	0.000	0.000	0.000
55	A	401	ASP	-1	-0.813	-0.905	12.073	0.013	0.013	0.000	0.000	0.000	0.000
56	A	402	THR	0	-0.044	-0.025	6.349	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	403	GLN	0	-0.021	-0.002	8.265	0.271	0.271	0.000	0.000	0.000	0.000
58	A	404	ARG	1	0.952	0.978	2.040	-1.430	-2.555	5.846	-1.521	-3.200	0.005
59	A	405	VAL	0	-0.033	0.000	5.914	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	406	PRO	0	-0.023	-0.007	7.402	0.089	0.089	0.000	0.000	0.000	0.000
61	A	407	GLY	0	0.012	0.000	9.634	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	408	SER	0	0.003	-0.010	6.795	0.073	0.073	0.000	0.000	0.000	0.000
63	A	409	PRO	0	-0.028	-0.006	4.649	-0.394	-0.230	-0.001	-0.015	-0.147	0.000
64	A	410	ASP	-1	-0.898	-0.947	3.253	3.223	4.899	0.185	-0.645	-1.216	-0.002
65	A	411	GLN	0	-0.030	-0.025	2.423	-6.858	-3.975	2.851	-2.532	-3.203	-0.033
66	A	412	VAL	0	0.028	0.000	2.544	-1.506	-0.015	1.164	-0.568	-2.087	-0.001
67	A	413	ASP	-1	-0.884	-0.951	4.849	-0.457	-0.431	-0.001	-0.005	-0.019	0.000
68	A	414	VAL	0	-0.002	-0.009	7.268	0.068	0.068	0.000	0.000	0.000	0.000
69	A	415	VAL	0	-0.031	-0.014	9.594	0.036	0.036	0.000	0.000	0.000	0.000
70	A	416	TYR	0	-0.006	-0.018	13.000	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	417	LYS	1	0.880	0.948	15.788	0.087	0.087	0.000	0.000	0.000	0.000
72	A	418	VAL	0	-0.020	-0.009	18.562	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	419	LYS	1	0.926	0.953	21.816	0.084	0.084	0.000	0.000	0.000	0.000
74	A	420	GLU	-1	-0.785	-0.910	25.528	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	421	ARG	1	0.846	0.933	28.425	0.098	0.098	0.000	0.000	0.000	0.000
76	A	422	ASN	0	-0.021	0.002	31.310	0.002	0.002	0.000	0.000	0.000	0.000
77	A	423	THR	0	-0.045	-0.025	34.382	0.002	0.002	0.000	0.000	0.000	0.000
78	A	424	GLY	0	0.038	0.024	37.072	0.001	0.001	0.000	0.000	0.000	0.000
79	A	425	SER	0	-0.011	-0.001	40.138	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	426	PHE	0	-0.004	-0.011	40.743	0.002	0.002	0.000	0.000	0.000	0.000
81	A	427	ASN	0	-0.008	-0.009	45.898	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	428	PHE	0	-0.005	-0.015	49.720	0.001	0.001	0.000	0.000	0.000	0.000
83	A	429	GLY	0	0.047	0.044	52.908	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	430	ILE	0	-0.001	0.002	56.487	0.001	0.001	0.000	0.000	0.000	0.000
85	A	431	GLY	0	0.013	0.015	59.867	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	432	TYR	0	0.007	0.007	63.171	0.000	0.000	0.000	0.000	0.000	0.000
87	A	433	GLY	0	-0.009	-0.030	66.925	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	434	THR	0	0.008	0.012	69.315	0.000	0.000	0.000	0.000	0.000	0.000
89	A	435	GLU	-1	-0.895	-0.923	72.309	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	436	SER	0	-0.014	-0.025	67.902	0.000	0.000	0.000	0.000	0.000	0.000
91	A	437	GLY	0	0.046	0.056	68.393	0.000	0.000	0.000	0.000	0.000	0.000
92	A	438	VAL	0	-0.094	-0.056	64.323	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	439	SER	0	0.017	0.013	62.477	0.000	0.000	0.000	0.000	0.000	0.000
94	A	440	PHE	0	-0.069	-0.049	59.020	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	441	GLN	0	0.001	-0.018	56.841	0.001	0.001	0.000	0.000	0.000	0.000
96	A	442	ALA	0	-0.024	-0.010	52.735	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	443	GLY	0	-0.012	-0.016	50.667	0.001	0.001	0.000	0.000	0.000	0.000
98	A	444	VAL	0	-0.052	-0.022	44.117	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	445	GLN	0	0.014	0.015	42.835	0.003	0.003	0.000	0.000	0.000	0.000
100	A	446	GLN	0	-0.019	-0.035	36.480	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	447	ASP	-1	-0.841	-0.931	38.845	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	448	ASN	0	0.006	0.003	31.951	0.000	0.000	0.000	0.000	0.000	0.000
103	A	449	TRP	0	0.003	0.027	35.393	0.000	0.000	0.000	0.000	0.000	0.000
104	A	450	LEU	0	-0.050	-0.042	34.879	0.002	0.002	0.000	0.000	0.000	0.000
105	A	451	GLY	0	0.026	0.021	32.931	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	452	THR	0	-0.083	-0.033	33.950	0.000	0.000	0.000	0.000	0.000	0.000
107	A	453	GLY	0	0.000	0.011	36.945	0.001	0.001	0.000	0.000	0.000	0.000
108	A	454	TYR	0	-0.056	-0.045	37.531	0.000	0.000	0.000	0.000	0.000	0.000
109	A	455	ALA	0	0.012	0.018	40.139	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	456	VAL	0	-0.011	-0.013	42.361	0.002	0.002	0.000	0.000	0.000	0.000
111	A	457	GLY	0	0.037	0.019	43.900	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	458	ILE	0	-0.044	0.004	46.641	0.002	0.002	0.000	0.000	0.000	0.000
113	A	459	ASN	0	-0.019	-0.027	49.334	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	460	GLY	0	0.056	0.025	52.433	0.001	0.001	0.000	0.000	0.000	0.000
115	A	461	THR	0	-0.056	-0.038	55.754	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	462	LYS	1	0.956	0.992	59.207	0.018	0.018	0.000	0.000	0.000	0.000
117	A	463	ASN	0	-0.010	0.008	62.184	0.000	0.000	0.000	0.000	0.000	0.000
118	A	464	ASP	-1	-0.860	-0.931	65.573	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	465	TYR	0	0.055	0.034	67.827	0.000	0.000	0.000	0.000	0.000	0.000
120	A	466	GLN	0	-0.050	-0.020	64.032	0.000	0.000	0.000	0.000	0.000	0.000
121	A	467	THR	0	-0.078	-0.038	62.325	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	468	TYR	0	0.031	0.015	56.663	0.001	0.001	0.000	0.000	0.000	0.000
123	A	469	ALA	0	-0.006	-0.013	55.580	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	470	GLU	-1	-0.920	-0.961	52.882	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	471	LEU	0	-0.004	0.011	48.097	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	472	SER	0	0.022	0.007	48.635	0.000	0.000	0.000	0.000	0.000	0.000
127	A	473	VAL	0	0.006	-0.012	44.419	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	474	THR	0	0.023	0.017	45.501	0.002	0.002	0.000	0.000	0.000	0.000
129	A	475	ASN	0	0.041	0.017	41.924	0.000	0.000	0.000	0.000	0.000	0.000
130	A	476	PRO	0	0.033	0.031	41.644	0.001	0.001	0.000	0.000	0.000	0.000
131	A	477	TYR	0	-0.004	-0.009	40.326	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	478	PHE	0	-0.073	-0.015	40.066	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	479	THR	0	-0.059	-0.043	42.285	0.001	0.001	0.000	0.000	0.000	0.000
134	A	480	VAL	0	-0.014	-0.021	43.277	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	481	ASP	-1	-0.791	-0.877	44.327	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	482	GLY	0	-0.011	0.014	45.087	0.000	0.000	0.000	0.000	0.000	0.000
137	A	483	VAL	0	-0.056	-0.040	46.094	0.001	0.001	0.000	0.000	0.000	0.000
138	A	484	SER	0	-0.035	-0.030	46.406	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	485	LEU	0	0.020	0.018	47.795	0.002	0.002	0.000	0.000	0.000	0.000
140	A	486	GLY	0	-0.017	-0.015	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	487	GLY	0	-0.004	0.002	49.640	0.001	0.001	0.000	0.000	0.000	0.000
142	A	488	ARG	1	0.850	0.914	50.808	0.018	0.018	0.000	0.000	0.000	0.000
143	A	489	LEU	0	0.014	0.006	51.900	0.001	0.001	0.000	0.000	0.000	0.000
144	A	490	PHE	0	-0.016	0.000	54.443	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	491	TYR	0	0.006	0.003	57.222	0.001	0.001	0.000	0.000	0.000	0.000
146	A	492	ASN	0	-0.005	-0.022	59.818	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	493	ASP	-1	-0.925	-0.959	62.839	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	494	PHE	0	-0.008	-0.005	65.874	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	495	GLN	0	-0.001	-0.019	68.851	0.001	0.001	0.000	0.000	0.000	0.000
150	A	496	ALA	0	0.000	-0.002	71.950	0.000	0.000	0.000	0.000	0.000	0.000
151	A	497	ASP	-1	-0.863	-0.921	74.656	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	498	ASP	-1	-0.908	-0.948	72.504	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	499	ALA	0	-0.110	-0.066	72.250	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	500	ASP	-1	-0.886	-0.927	73.857	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	501	SER	0	-0.125	-0.058	76.611	0.000	0.000	0.000	0.000	0.000	0.000
156	A	502	SER	0	-0.020	-0.019	78.409	0.000	0.000	0.000	0.000	0.000	0.000
157	A	503	ASP	-1	-0.786	-0.907	78.050	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	504	TYR	0	-0.008	-0.019	72.995	0.000	0.000	0.000	0.000	0.000	0.000
159	A	505	THR	0	-0.049	-0.001	71.260	0.000	0.000	0.000	0.000	0.000	0.000
160	A	506	ASN	0	0.030	-0.003	69.228	0.001	0.001	0.000	0.000	0.000	0.000
161	A	507	LYS	1	0.910	0.977	66.280	0.012	0.012	0.000	0.000	0.000	0.000
162	A	508	SER	0	0.001	-0.017	64.139	0.000	0.000	0.000	0.000	0.000	0.000
163	A	509	TYR	0	-0.039	-0.025	60.780	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	510	GLY	0	0.044	0.039	59.790	0.001	0.001	0.000	0.000	0.000	0.000
165	A	511	THR	0	-0.098	-0.056	54.848	0.000	0.000	0.000	0.000	0.000	0.000
166	A	512	ASP	-1	-0.823	-0.893	55.561	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	513	VAL	0	-0.007	-0.007	52.304	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	514	THR	0	-0.016	-0.020	53.430	0.001	0.001	0.000	0.000	0.000	0.000
169	A	515	LEU	0	-0.014	-0.003	51.159	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	516	GLY	0	0.010	-0.009	51.596	0.001	0.001	0.000	0.000	0.000	0.000
171	A	517	PHE	0	-0.009	-0.004	51.192	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	518	PRO	0	0.043	0.017	49.388	0.001	0.001	0.000	0.000	0.000	0.000
173	A	519	ILE	0	-0.046	-0.026	52.677	0.000	0.000	0.000	0.000	0.000	0.000
174	A	520	ASN	0	-0.060	-0.039	54.585	0.000	0.000	0.000	0.000	0.000	0.000
175	A	521	GLU	-1	-0.852	-0.912	52.428	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	522	GLU	-1	-0.910	-0.949	53.696	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	523	ASN	0	-0.082	-0.055	56.332	0.002	0.002	0.000	0.000	0.000	0.000
178	A	524	SER	0	0.014	0.021	55.117	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	525	LEU	0	0.000	-0.008	55.955	0.001	0.001	0.000	0.000	0.000	0.000
180	A	526	ARG	1	0.875	0.959	56.109	0.020	0.020	0.000	0.000	0.000	0.000
181	A	527	ALA	0	-0.001	-0.020	56.446	0.001	0.001	0.000	0.000	0.000	0.000
182	A	528	GLY	0	0.024	0.014	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	529	LEU	0	-0.024	0.000	57.218	0.001	0.001	0.000	0.000	0.000	0.000
184	A	530	GLY	0	0.020	0.012	58.280	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	531	TYR	0	-0.072	-0.042	59.790	0.001	0.001	0.000	0.000	0.000	0.000
186	A	532	VAL	0	-0.014	-0.008	61.213	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	533	HIS	0	-0.032	-0.019	63.768	0.000	0.000	0.000	0.000	0.000	0.000
188	A	534	ASN	0	0.008	-0.008	65.557	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	535	SER	0	-0.007	-0.006	68.401	0.001	0.001	0.000	0.000	0.000	0.000
190	A	536	LEU	0	0.023	0.021	70.140	0.000	0.000	0.000	0.000	0.000	0.000
191	A	537	SER	0	-0.042	-0.033	73.448	0.001	0.001	0.000	0.000	0.000	0.000
192	A	538	ASN	0	0.000	-0.013	75.341	0.000	0.000	0.000	0.000	0.000	0.000
193	A	539	MET	0	-0.006	0.020	77.672	0.000	0.000	0.000	0.000	0.000	0.000
194	A	540	GLN	0	0.043	0.023	79.716	0.000	0.000	0.000	0.000	0.000	0.000
195	A	541	PRO	0	-0.003	0.011	83.020	0.000	0.000	0.000	0.000	0.000	0.000
196	A	542	GLN	0	0.057	0.035	81.718	0.000	0.000	0.000	0.000	0.000	0.000
197	A	543	VAL	0	-0.010	-0.023	86.316	0.000	0.000	0.000	0.000	0.000	0.000
198	A	544	ALA	0	-0.014	-0.005	83.703	0.000	0.000	0.000	0.000	0.000	0.000
199	A	545	MET	0	0.016	0.016	79.442	0.000	0.000	0.000	0.000	0.000	0.000
200	A	546	TRP	0	0.036	0.005	81.967	0.000	0.000	0.000	0.000	0.000	0.000
201	A	547	ARG	1	0.789	0.905	83.990	0.009	0.009	0.000	0.000	0.000	0.000
202	A	548	TYR	0	0.017	-0.019	74.932	0.000	0.000	0.000	0.000	0.000	0.000
203	A	549	LEU	0	0.019	0.027	78.849	0.000	0.000	0.000	0.000	0.000	0.000
204	A	550	TYR	0	-0.018	-0.015	81.592	0.000	0.000	0.000	0.000	0.000	0.000
205	A	551	SER	0	-0.097	-0.058	81.066	0.000	0.000	0.000	0.000	0.000	0.000
206	A	552	MET	0	-0.004	0.013	76.264	0.000	0.000	0.000	0.000	0.000	0.000
207	A	553	GLY	0	-0.096	-0.040	79.780	0.000	0.000	0.000	0.000	0.000	0.000
208	A	554	GLU	-1	-0.935	-0.965	78.152	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	555	HIS	0	0.003	-0.007	81.610	0.000	0.000	0.000	0.000	0.000	0.000
210	A	556	PRO	0	0.012	0.023	82.497	0.000	0.000	0.000	0.000	0.000	0.000
211	A	557	SER	0	-0.049	-0.034	84.759	0.000	0.000	0.000	0.000	0.000	0.000
212	A	558	THR	0	0.021	-0.010	86.449	0.000	0.000	0.000	0.000	0.000	0.000
213	A	559	SER	0	-0.087	-0.038	88.736	0.000	0.000	0.000	0.000	0.000	0.000
214	A	560	ASP	-1	-0.901	-0.963	86.325	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	561	GLN	0	-0.011	0.000	80.790	0.000	0.000	0.000	0.000	0.000	0.000
216	A	562	ASP	-1	-0.951	-0.953	80.338	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	563	ASN	0	-0.053	-0.043	79.563	0.000	0.000	0.000	0.000	0.000	0.000
218	A	564	SER	0	-0.024	-0.023	74.843	0.000	0.000	0.000	0.000	0.000	0.000
219	A	565	PHE	0	-0.018	-0.009	75.114	0.000	0.000	0.000	0.000	0.000	0.000
220	A	566	LYS	1	0.901	0.957	68.479	0.010	0.010	0.000	0.000	0.000	0.000
221	A	567	THR	0	0.042	0.037	70.319	0.000	0.000	0.000	0.000	0.000	0.000
222	A	568	ASP	-1	-0.809	-0.886	66.384	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	569	ASP	-1	-0.788	-0.872	66.442	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	570	PHE	0	0.003	-0.021	61.409	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	571	THR	0	-0.032	-0.023	63.269	0.000	0.000	0.000	0.000	0.000	0.000
226	A	572	PHE	0	-0.021	-0.012	60.501	0.000	0.000	0.000	0.000	0.000	0.000
227	A	573	ASN	0	0.015	-0.009	59.539	0.001	0.001	0.000	0.000	0.000	0.000
228	A	574	TYR	0	-0.002	0.008	60.909	0.000	0.000	0.000	0.000	0.000	0.000
229	A	575	GLY	0	0.021	-0.006	61.004	0.000	0.000	0.000	0.000	0.000	0.000
230	A	576	TRP	0	-0.041	-0.017	60.424	0.000	0.000	0.000	0.000	0.000	0.000
231	A	577	THR	0	-0.046	-0.040	58.559	0.000	0.000	0.000	0.000	0.000	0.000
232	A	578	TYR	0	0.023	0.037	59.142	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	579	ASN	0	-0.019	-0.048	58.207	0.000	0.000	0.000	0.000	0.000	0.000
234	A	580	LYS	1	0.984	1.007	59.000	0.023	0.023	0.000	0.000	0.000	0.000
235	A	581	LEU	0	-0.067	-0.017	60.534	0.000	0.000	0.000	0.000	0.000	0.000
236	A	582	ASP	-1	-0.752	-0.840	59.232	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	583	ARG	1	0.817	0.905	57.994	0.024	0.024	0.000	0.000	0.000	0.000
238	A	584	GLY	0	0.029	0.006	57.289	0.001	0.001	0.000	0.000	0.000	0.000
239	A	585	TYR	0	-0.029	-0.026	55.478	0.001	0.001	0.000	0.000	0.000	0.000
240	A	586	PHE	0	0.004	-0.013	60.383	0.000	0.000	0.000	0.000	0.000	0.000
241	A	587	PRO	0	0.009	0.033	62.526	0.000	0.000	0.000	0.000	0.000	0.000
242	A	588	THR	0	-0.068	-0.051	64.067	0.000	0.000	0.000	0.000	0.000	0.000
243	A	589	ASP	-1	-0.847	-0.916	64.890	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	590	GLY	0	0.039	0.030	64.202	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	591	SER	0	-0.021	-0.032	64.753	0.001	0.001	0.000	0.000	0.000	0.000
246	A	592	ARG	1	0.922	0.957	61.636	0.019	0.019	0.000	0.000	0.000	0.000
247	A	593	VAL	0	-0.019	-0.004	63.911	0.001	0.001	0.000	0.000	0.000	0.000
248	A	594	ASN	0	-0.021	-0.019	62.031	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	595	LEU	0	0.027	0.030	64.335	0.001	0.001	0.000	0.000	0.000	0.000
250	A	596	THR	0	-0.036	-0.035	62.486	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	597	GLY	0	0.032	0.032	64.948	0.000	0.000	0.000	0.000	0.000	0.000
252	A	598	LYS	1	0.876	0.947	64.286	0.014	0.014	0.000	0.000	0.000	0.000
253	A	599	VAL	0	-0.015	-0.022	66.388	0.000	0.000	0.000	0.000	0.000	0.000
254	A	600	THR	0	-0.012	0.038	66.892	0.000	0.000	0.000	0.000	0.000	0.000
255	A	601	ILE	0	-0.020	-0.006	63.420	0.000	0.000	0.000	0.000	0.000	0.000
256	A	602	PRO	0	0.000	-0.025	67.860	0.000	0.000	0.000	0.000	0.000	0.000
257	A	603	GLY	0	-0.044	-0.014	67.794	0.000	0.000	0.000	0.000	0.000	0.000
258	A	604	SER	0	-0.081	-0.018	67.982	0.000	0.000	0.000	0.000	0.000	0.000
259	A	605	ASP	-1	-0.879	-0.923	69.369	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	606	ASN	0	0.003	-0.006	71.138	0.000	0.000	0.000	0.000	0.000	0.000
261	A	607	GLU	-1	-0.820	-0.906	72.149	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	608	TYR	0	-0.073	-0.041	68.890	0.000	0.000	0.000	0.000	0.000	0.000
263	A	609	TYR	0	-0.024	-0.017	71.277	0.000	0.000	0.000	0.000	0.000	0.000
264	A	610	LYS	1	0.878	0.933	69.339	0.014	0.014	0.000	0.000	0.000	0.000
265	A	611	VAL	0	-0.030	-0.020	68.942	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	612	THR	0	0.029	0.012	67.903	0.000	0.000	0.000	0.000	0.000	0.000
267	A	613	LEU	0	-0.023	-0.017	68.393	0.000	0.000	0.000	0.000	0.000	0.000
268	A	614	ASP	-1	-0.868	-0.929	66.864	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	615	THR	0	-0.042	-0.012	67.425	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	616	ALA	0	0.006	-0.002	66.590	0.000	0.000	0.000	0.000	0.000	0.000
271	A	617	THR	0	-0.004	-0.010	67.813	0.000	0.000	0.000	0.000	0.000	0.000
272	A	618	TYR	0	0.003	0.019	66.263	0.000	0.000	0.000	0.000	0.000	0.000
273	A	619	VAL	0	0.045	0.017	69.228	0.000	0.000	0.000	0.000	0.000	0.000
274	A	620	PRO	0	0.014	0.017	68.342	0.000	0.000	0.000	0.000	0.000	0.000
275	A	621	ILE	0	-0.060	-0.038	71.385	0.000	0.000	0.000	0.000	0.000	0.000
276	A	622	ASP	-1	-0.806	-0.917	72.019	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	623	ASP	-1	-0.927	-0.944	70.723	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	624	ASP	-1	-0.998	-1.001	68.144	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	625	HIS	0	-0.027	-0.022	66.122	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	626	LYS	1	0.855	0.925	67.264	0.023	0.023	0.000	0.000	0.000	0.000
281	A	627	TRP	0	-0.027	-0.013	71.219	0.000	0.000	0.000	0.000	0.000	0.000
282	A	628	VAL	0	0.005	0.004	69.265	0.000	0.000	0.000	0.000	0.000	0.000
283	A	629	VAL	0	-0.036	-0.006	72.655	0.000	0.000	0.000	0.000	0.000	0.000
284	A	630	LEU	0	-0.020	-0.001	69.451	0.000	0.000	0.000	0.000	0.000	0.000
285	A	631	GLY	0	0.019	0.001	72.273	0.001	0.001	0.000	0.000	0.000	0.000
286	A	632	ARG	1	0.854	0.914	70.119	0.016	0.016	0.000	0.000	0.000	0.000
287	A	633	THR	0	-0.063	-0.038	71.927	0.001	0.001	0.000	0.000	0.000	0.000
288	A	634	ARG	1	0.909	0.951	68.822	0.015	0.015	0.000	0.000	0.000	0.000
289	A	635	TRP	0	0.044	0.004	72.266	0.000	0.000	0.000	0.000	0.000	0.000
290	A	636	GLY	0	-0.011	-0.001	72.272	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	637	TYR	0	-0.023	-0.008	73.695	0.000	0.000	0.000	0.000	0.000	0.000
292	A	638	GLY	0	0.059	0.030	73.837	0.000	0.000	0.000	0.000	0.000	0.000
293	A	639	ASP	-1	-0.839	-0.917	75.386	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	640	GLY	0	0.026	0.004	76.355	0.000	0.000	0.000	0.000	0.000	0.000
295	A	641	LEU	0	-0.054	-0.037	74.008	0.000	0.000	0.000	0.000	0.000	0.000
296	A	642	GLY	0	0.002	0.004	76.995	0.000	0.000	0.000	0.000	0.000	0.000
297	A	643	GLY	0	-0.021	-0.008	79.008	0.000	0.000	0.000	0.000	0.000	0.000
298	A	644	LYS	1	0.888	0.941	76.410	0.008	0.008	0.000	0.000	0.000	0.000
299	A	645	GLU	-1	-0.790	-0.881	80.028	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	646	MET	0	-0.039	-0.031	74.294	0.000	0.000	0.000	0.000	0.000	0.000
301	A	647	PRO	0	-0.002	0.013	72.191	0.000	0.000	0.000	0.000	0.000	0.000
302	A	648	PHE	0	0.060	0.020	74.699	0.000	0.000	0.000	0.000	0.000	0.000
303	A	649	TYR	0	0.025	0.015	69.663	0.000	0.000	0.000	0.000	0.000	0.000
304	A	650	GLU	-1	-0.897	-0.948	68.160	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	651	ASN	0	-0.013	0.001	71.987	0.000	0.000	0.000	0.000	0.000	0.000
306	A	652	PHE	0	-0.080	-0.031	71.255	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	653	TYR	0	0.086	0.035	72.428	0.000	0.000	0.000	0.000	0.000	0.000
308	A	654	ALA	0	-0.043	-0.028	74.623	0.000	0.000	0.000	0.000	0.000	0.000
309	A	655	GLY	0	0.005	0.002	76.524	0.000	0.000	0.000	0.000	0.000	0.000
310	A	656	GLY	0	0.099	0.046	74.899	0.000	0.000	0.000	0.000	0.000	0.000
311	A	657	SER	0	-0.029	-0.044	71.349	0.000	0.000	0.000	0.000	0.000	0.000
312	A	658	SER	0	-0.033	-0.004	69.096	0.000	0.000	0.000	0.000	0.000	0.000
313	A	659	THR	0	-0.005	-0.002	70.910	0.000	0.000	0.000	0.000	0.000	0.000
314	A	660	VAL	0	0.019	0.043	73.948	0.000	0.000	0.000	0.000	0.000	0.000
315	A	661	ARG	1	0.881	0.958	72.212	0.017	0.017	0.000	0.000	0.000	0.000
316	A	662	GLY	0	0.001	0.012	77.633	0.000	0.000	0.000	0.000	0.000	0.000
317	A	663	PHE	0	-0.055	-0.039	79.778	0.001	0.001	0.000	0.000	0.000	0.000
318	A	664	GLN	0	0.062	0.026	78.380	0.000	0.000	0.000	0.000	0.000	0.000
319	A	665	SER	0	0.015	-0.015	72.908	0.000	0.000	0.000	0.000	0.000	0.000
320	A	666	ASN	0	-0.030	-0.011	73.266	0.000	0.000	0.000	0.000	0.000	0.000
321	A	667	THR	0	0.031	0.037	77.104	0.001	0.001	0.000	0.000	0.000	0.000
322	A	668	ILE	0	-0.066	-0.035	80.029	0.000	0.000	0.000	0.000	0.000	0.000
323	A	669	GLY	0	0.027	0.011	80.706	0.000	0.000	0.000	0.000	0.000	0.000
324	A	670	PRO	0	-0.046	-0.022	82.050	0.000	0.000	0.000	0.000	0.000	0.000
325	A	671	LYS	1	0.835	0.921	83.350	0.011	0.011	0.000	0.000	0.000	0.000
326	A	672	ALA	0	0.011	0.024	84.078	0.000	0.000	0.000	0.000	0.000	0.000
327	A	673	ILE	0	-0.063	-0.036	85.945	0.000	0.000	0.000	0.000	0.000	0.000
328	A	674	TYR	0	0.076	0.019	83.453	0.000	0.000	0.000	0.000	0.000	0.000
329	A	675	PHE	0	-0.028	0.001	87.906	0.000	0.000	0.000	0.000	0.000	0.000
330	A	676	PRO	0	0.014	0.012	89.693	0.000	0.000	0.000	0.000	0.000	0.000
331	A	677	HIS	0	-0.017	-0.027	91.304	0.000	0.000	0.000	0.000	0.000	0.000
332	A	678	GLN	0	0.027	0.020	87.144	0.000	0.000	0.000	0.000	0.000	0.000
333	A	679	ALA	0	0.055	0.026	86.921	0.000	0.000	0.000	0.000	0.000	0.000
334	A	680	SER	0	-0.057	-0.020	87.353	0.000	0.000	0.000	0.000	0.000	0.000
335	A	696	ALA	0	0.036	-0.003	96.047	0.000	0.000	0.000	0.000	0.000	0.000
336	A	697	LYS	1	0.870	0.933	97.977	0.006	0.006	0.000	0.000	0.000	0.000
337	A	698	ASP	-1	-0.936	-0.967	97.658	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	699	LEU	0	0.048	0.036	93.041	0.000	0.000	0.000	0.000	0.000	0.000
339	A	700	CYS	0	-0.079	-0.030	92.037	0.000	0.000	0.000	0.000	0.000	0.000
340	A	701	LYS	1	0.909	0.957	91.039	0.009	0.009	0.000	0.000	0.000	0.000
341	A	702	SER	0	-0.005	0.013	86.850	0.000	0.000	0.000	0.000	0.000	0.000
342	A	703	ASP	-1	-1.000	-1.015	86.459	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	704	ASP	-1	-0.815	-0.897	82.656	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	705	ALA	0	-0.037	-0.018	80.189	0.000	0.000	0.000	0.000	0.000	0.000
345	A	706	VAL	0	0.004	-0.006	79.828	0.000	0.000	0.000	0.000	0.000	0.000
346	A	707	GLY	0	0.011	0.015	77.921	0.000	0.000	0.000	0.000	0.000	0.000
347	A	708	GLY	0	0.008	-0.014	78.047	0.000	0.000	0.000	0.000	0.000	0.000
348	A	709	ASN	0	0.076	0.045	77.306	0.000	0.000	0.000	0.000	0.000	0.000
349	A	710	ALA	0	0.012	0.010	77.310	0.000	0.000	0.000	0.000	0.000	0.000
350	A	711	MET	0	-0.043	-0.009	72.838	0.000	0.000	0.000	0.000	0.000	0.000
351	A	712	ALA	0	-0.011	0.000	76.945	0.000	0.000	0.000	0.000	0.000	0.000
352	A	713	VAL	0	0.001	-0.012	75.259	0.000	0.000	0.000	0.000	0.000	0.000
353	A	714	ALA	0	-0.007	0.004	75.979	0.000	0.000	0.000	0.000	0.000	0.000
354	A	715	SER	0	-0.060	-0.049	74.845	0.000	0.000	0.000	0.000	0.000	0.000
355	A	716	LEU	0	-0.014	0.015	75.696	0.000	0.000	0.000	0.000	0.000	0.000
356	A	717	GLU	-1	-0.809	-0.895	72.551	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	718	PHE	0	0.004	-0.011	75.570	0.000	0.000	0.000	0.000	0.000	0.000
358	A	719	ILE	0	-0.009	-0.002	70.072	0.000	0.000	0.000	0.000	0.000	0.000
359	A	720	THR	0	0.038	0.018	73.582	0.000	0.000	0.000	0.000	0.000	0.000
360	A	721	PRO	0	-0.005	-0.007	72.410	0.000	0.000	0.000	0.000	0.000	0.000
361	A	722	THR	0	0.010	-0.007	70.602	0.001	0.001	0.000	0.000	0.000	0.000
362	A	723	PRO	0	0.017	0.022	73.684	0.000	0.000	0.000	0.000	0.000	0.000
363	A	724	PHE	0	-0.025	-0.039	75.697	0.000	0.000	0.000	0.000	0.000	0.000
364	A	725	ILE	0	-0.044	0.006	69.483	0.000	0.000	0.000	0.000	0.000	0.000
365	A	726	SER	0	0.008	0.014	72.176	0.000	0.000	0.000	0.000	0.000	0.000
366	A	727	ASP	-1	-0.865	-0.951	67.459	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	728	LYS	1	0.934	0.958	59.418	0.031	0.031	0.000	0.000	0.000	0.000
368	A	729	TYR	0	0.014	0.005	63.764	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	730	ALA	0	0.033	0.014	65.549	0.000	0.000	0.000	0.000	0.000	0.000
370	A	731	ASN	0	-0.054	-0.022	61.485	0.001	0.001	0.000	0.000	0.000	0.000
371	A	732	SER	0	-0.013	-0.005	63.126	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	733	VAL	0	-0.026	-0.013	64.111	0.000	0.000	0.000	0.000	0.000	0.000
373	A	734	ARG	1	0.872	0.941	66.526	0.022	0.022	0.000	0.000	0.000	0.000
374	A	735	THR	0	0.008	-0.002	69.448	0.000	0.000	0.000	0.000	0.000	0.000
375	A	736	SER	0	-0.066	-0.057	72.868	0.000	0.000	0.000	0.000	0.000	0.000
376	A	737	PHE	0	0.007	0.002	74.879	0.000	0.000	0.000	0.000	0.000	0.000
377	A	738	PHE	0	-0.005	-0.009	76.508	0.000	0.000	0.000	0.000	0.000	0.000
378	A	739	TRP	0	-0.012	-0.014	78.550	0.000	0.000	0.000	0.000	0.000	0.000
379	A	740	ASP	-1	-0.750	-0.866	76.871	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	741	MET	0	-0.054	-0.041	79.357	0.001	0.001	0.000	0.000	0.000	0.000
381	A	742	GLY	0	0.031	0.006	79.434	0.000	0.000	0.000	0.000	0.000	0.000
382	A	743	THR	0	-0.038	-0.013	80.629	0.000	0.000	0.000	0.000	0.000	0.000
383	A	744	VAL	0	0.035	0.003	78.933	0.000	0.000	0.000	0.000	0.000	0.000
384	A	745	TRP	0	-0.034	-0.007	81.040	0.000	0.000	0.000	0.000	0.000	0.000
385	A	746	ASP	-1	-0.799	-0.927	81.831	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	747	THR	0	-0.066	-0.037	82.034	0.000	0.000	0.000	0.000	0.000	0.000
387	A	748	ASN	0	-0.039	-0.013	82.058	0.000	0.000	0.000	0.000	0.000	0.000
388	A	749	TRP	0	-0.035	-0.002	85.795	0.000	0.000	0.000	0.000	0.000	0.000
389	A	750	ASP	-1	-0.897	-0.957	88.183	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	751	SER	0	0.040	-0.045	91.507	0.000	0.000	0.000	0.000	0.000	0.000
391	A	752	SER	0	-0.041	-0.051	94.265	0.000	0.000	0.000	0.000	0.000	0.000
392	A	753	GLN	0	0.111	0.029	93.425	0.000	0.000	0.000	0.000	0.000	0.000
393	A	754	TYR	0	-0.151	-0.004	94.159	0.000	0.000	0.000	0.000	0.000	0.000
394	A	755	SER	0	-0.092	0.008	95.714	0.000	0.000	0.000	0.000	0.000	0.000
395	A	756	GLY	0	-0.047	-0.024	98.171	0.000	0.000	0.000	0.000	0.000	0.000
396	A	757	TYR	0	-0.028	-0.007	93.364	0.000	0.000	0.000	0.000	0.000	0.000
397	A	758	PRO	0	0.003	-0.024	91.429	0.000	0.000	0.000	0.000	0.000	0.000
398	A	759	ASP	-1	-0.788	-0.879	91.663	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	760	TYR	0	0.020	-0.003	86.588	0.000	0.000	0.000	0.000	0.000	0.000
400	A	761	SER	0	0.003	0.006	86.448	0.000	0.000	0.000	0.000	0.000	0.000
401	A	762	ASP	-1	-0.868	-0.917	87.704	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	763	PRO	0	-0.022	-0.008	84.880	0.000	0.000	0.000	0.000	0.000	0.000
403	A	764	SER	0	-0.077	-0.075	86.353	0.000	0.000	0.000	0.000	0.000	0.000
404	A	765	ASN	0	0.015	0.025	88.466	0.000	0.000	0.000	0.000	0.000	0.000
405	A	766	ILE	0	-0.032	-0.005	84.015	0.000	0.000	0.000	0.000	0.000	0.000
406	A	767	ARG	1	0.817	0.926	83.822	0.011	0.011	0.000	0.000	0.000	0.000
407	A	768	MET	0	-0.025	-0.016	83.276	0.000	0.000	0.000	0.000	0.000	0.000
408	A	769	SER	0	-0.030	-0.030	80.643	0.000	0.000	0.000	0.000	0.000	0.000
409	A	770	ALA	0	0.028	0.017	82.386	0.000	0.000	0.000	0.000	0.000	0.000
410	A	771	GLY	0	0.002	0.000	80.445	0.000	0.000	0.000	0.000	0.000	0.000
411	A	772	ILE	0	-0.032	0.008	77.202	0.000	0.000	0.000	0.000	0.000	0.000
412	A	773	ALA	0	0.031	0.004	73.173	0.000	0.000	0.000	0.000	0.000	0.000
413	A	774	LEU	0	-0.004	-0.001	71.805	0.000	0.000	0.000	0.000	0.000	0.000
414	A	775	GLN	0	0.006	0.014	66.678	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	776	TRP	0	0.048	0.002	64.826	0.000	0.000	0.000	0.000	0.000	0.000
416	A	777	MET	0	0.000	0.017	58.698	0.000	0.000	0.000	0.000	0.000	0.000
417	A	778	SER	0	-0.037	-0.048	61.894	0.000	0.000	0.000	0.000	0.000	0.000
418	A	779	PRO	0	-0.005	-0.021	60.018	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	780	LEU	0	-0.007	0.004	59.298	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	781	GLY	0	0.032	0.034	59.152	0.000	0.000	0.000	0.000	0.000	0.000
421	A	782	PRO	0	-0.021	0.018	59.012	0.001	0.001	0.000	0.000	0.000	0.000
422	A	783	LEU	0	0.007	0.022	62.143	0.001	0.001	0.000	0.000	0.000	0.000
423	A	784	VAL	0	-0.010	-0.022	65.849	0.000	0.000	0.000	0.000	0.000	0.000
424	A	785	PHE	0	-0.014	0.005	68.682	0.000	0.000	0.000	0.000	0.000	0.000
425	A	786	SER	0	0.001	0.007	72.414	0.000	0.000	0.000	0.000	0.000	0.000
426	A	787	TYR	0	0.011	0.002	75.431	0.000	0.000	0.000	0.000	0.000	0.000
427	A	788	ALA	0	0.026	0.011	79.212	0.000	0.000	0.000	0.000	0.000	0.000
428	A	789	GLN	0	0.011	-0.003	81.410	0.000	0.000	0.000	0.000	0.000	0.000
429	A	790	PRO	0	0.017	0.010	84.069	0.000	0.000	0.000	0.000	0.000	0.000
430	A	791	PHE	0	-0.067	-0.036	85.273	0.000	0.000	0.000	0.000	0.000	0.000
431	A	792	LYS	1	0.891	0.963	87.351	0.011	0.011	0.000	0.000	0.000	0.000
432	A	793	LYS	1	0.974	0.997	86.739	0.011	0.011	0.000	0.000	0.000	0.000
433	A	794	TYR	0	-0.060	-0.051	87.758	0.000	0.000	0.000	0.000	0.000	0.000
434	A	795	ASP	-1	-0.906	-0.976	89.520	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	796	GLY	0	0.022	0.017	88.649	0.000	0.000	0.000	0.000	0.000	0.000
436	A	797	ASP	-1	-0.796	-0.871	85.265	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	798	LYS	1	0.933	0.970	83.052	0.011	0.011	0.000	0.000	0.000	0.000
438	A	799	ALA	0	-0.033	-0.032	83.018	0.000	0.000	0.000	0.000	0.000	0.000
439	A	800	GLU	-1	-0.863	-0.950	77.544	-0.014	-0.014	0.000	0.000	0.000	0.000
440	A	801	GLN	0	-0.057	-0.018	79.755	0.000	0.000	0.000	0.000	0.000	0.000
441	A	802	PHE	0	-0.028	-0.019	74.573	0.000	0.000	0.000	0.000	0.000	0.000
442	A	803	GLN	0	0.063	0.051	74.379	0.000	0.000	0.000	0.000	0.000	0.000
443	A	804	PHE	0	-0.006	-0.019	68.744	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	805	ASN	0	0.054	0.008	66.939	0.001	0.001	0.000	0.000	0.000	0.000
445	A	806	ILE	0	-0.037	-0.016	63.752	0.000	0.000	0.000	0.000	0.000	0.000
446	A	807	GLY	0	-0.048	-0.041	61.068	0.000	0.000	0.000	0.000	0.000	0.000
447	A	808	LYS	1	0.918	1.002	57.548	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:347:PHE)