FMO DATABASE

FMODB ID: K3NM3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7319378.89452
FMO2-HF: Nuclear repulsion	7143576.160441
FMO2-HF: Total energy	-175802.734079
FMO2-MP2: Total energy	-176317.597665

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.
-19.385	-9.406	11.948	-7.974	-13.953	-0.043

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 : -0.009 / q_NPA : -0.004

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	0.022	0.019	3.889	-1.085	0.520	-0.017	-0.819	-0.770	0.001
4	A	350	ARG	1	0.833	0.906	6.556	0.909	0.909	0.000	0.000	0.000	0.000
5	A	351	LYS	1	0.830	0.880	8.808	0.542	0.542	0.000	0.000	0.000	0.000
6	A	352	ILE	0	-0.005	0.013	10.383	-0.123	-0.123	0.000	0.000	0.000	0.000
7	A	353	ARG	1	0.777	0.870	11.929	0.420	0.420	0.000	0.000	0.000	0.000
8	A	354	PHE	0	0.040	0.003	15.364	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	355	GLU	-1	-0.844	-0.923	16.415	-0.236	-0.236	0.000	0.000	0.000	0.000
10	A	356	GLY	0	0.104	0.048	19.814	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	357	ASN	0	-0.101	-0.046	22.443	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	358	ASP	-1	-0.903	-0.935	24.222	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	359	THR	0	-0.004	-0.024	27.717	0.010	0.010	0.000	0.000	0.000	0.000
14	A	360	SER	0	-0.043	-0.034	25.134	0.005	0.005	0.000	0.000	0.000	0.000
15	A	361	LYS	1	0.876	0.921	26.446	0.110	0.110	0.000	0.000	0.000	0.000
16	A	362	ASP	-1	-0.722	-0.833	20.051	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	363	ALA	0	0.013	-0.002	21.995	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	364	VAL	0	-0.059	-0.025	23.817	0.008	0.008	0.000	0.000	0.000	0.000
19	A	365	LEU	0	0.050	0.026	20.530	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	366	ARG	1	0.793	0.859	15.632	0.265	0.265	0.000	0.000	0.000	0.000
21	A	367	ARG	1	0.864	0.935	19.500	0.121	0.121	0.000	0.000	0.000	0.000
22	A	368	GLU	-1	-0.819	-0.879	21.122	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	369	MET	0	0.008	0.013	15.394	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	370	ARG	1	0.858	0.912	15.529	0.270	0.270	0.000	0.000	0.000	0.000
25	A	371	GLN	0	0.074	0.045	8.283	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	372	MET	0	-0.003	0.000	12.233	0.049	0.049	0.000	0.000	0.000	0.000
27	A	373	GLU	-1	-0.783	-0.889	10.744	-0.521	-0.521	0.000	0.000	0.000	0.000
28	A	374	GLY	0	-0.035	-0.019	9.581	0.128	0.128	0.000	0.000	0.000	0.000
29	A	375	ALA	0	-0.020	-0.005	8.563	0.192	0.192	0.000	0.000	0.000	0.000
30	A	376	TRP	0	-0.015	-0.026	2.341	-8.466	-8.298	4.504	-1.751	-2.920	0.013
31	A	377	LEU	0	-0.008	0.001	2.943	-0.556	0.671	0.155	-0.342	-1.040	-0.001
32	A	378	GLY	0	0.051	0.031	4.928	-0.176	-0.087	-0.001	-0.006	-0.082	0.000
33	A	379	SER	0	-0.017	-0.019	7.740	0.124	0.124	0.000	0.000	0.000	0.000
34	A	380	ASP	-1	-0.853	-0.925	9.452	-0.558	-0.558	0.000	0.000	0.000	0.000
35	A	381	LEU	0	-0.049	-0.018	9.913	0.128	0.128	0.000	0.000	0.000	0.000
36	A	382	VAL	0	-0.005	0.003	8.612	0.070	0.070	0.000	0.000	0.000	0.000
37	A	383	ASP	-1	-0.780	-0.880	11.750	-0.407	-0.407	0.000	0.000	0.000	0.000
38	A	384	GLN	0	-0.019	-0.013	14.526	0.105	0.105	0.000	0.000	0.000	0.000
39	A	385	GLY	0	-0.019	-0.016	15.387	0.043	0.043	0.000	0.000	0.000	0.000
40	A	386	LYS	1	0.837	0.919	15.640	0.363	0.363	0.000	0.000	0.000	0.000
41	A	387	GLU	-1	-0.819	-0.912	17.916	-0.234	-0.234	0.000	0.000	0.000	0.000
42	A	388	ARG	1	0.782	0.890	19.361	0.239	0.239	0.000	0.000	0.000	0.000
43	A	389	LEU	0	0.017	-0.003	18.797	0.023	0.023	0.000	0.000	0.000	0.000
44	A	390	ASN	0	0.004	0.006	22.001	0.005	0.005	0.000	0.000	0.000	0.000
45	A	391	ARG	1	0.834	0.922	24.044	0.178	0.178	0.000	0.000	0.000	0.000
46	A	392	LEU	0	-0.016	-0.006	23.824	0.012	0.012	0.000	0.000	0.000	0.000
47	A	393	GLY	0	-0.019	0.011	27.355	0.009	0.009	0.000	0.000	0.000	0.000
48	A	394	PHE	0	0.017	-0.003	28.267	0.006	0.006	0.000	0.000	0.000	0.000
49	A	395	PHE	0	0.000	-0.001	24.637	0.001	0.001	0.000	0.000	0.000	0.000
50	A	396	GLU	-1	-0.879	-0.924	27.462	-0.114	-0.114	0.000	0.000	0.000	0.000
51	A	397	THR	0	-0.008	-0.005	23.762	0.003	0.003	0.000	0.000	0.000	0.000
52	A	398	VAL	0	-0.032	-0.021	19.170	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	399	ASP	-1	-0.890	-0.936	18.002	-0.226	-0.226	0.000	0.000	0.000	0.000
54	A	400	THR	0	-0.033	-0.030	12.621	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	401	ASP	-1	-0.810	-0.873	12.260	-0.271	-0.271	0.000	0.000	0.000	0.000
56	A	402	THR	0	-0.009	-0.007	6.488	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	403	GLN	0	-0.042	-0.031	7.763	0.185	0.185	0.000	0.000	0.000	0.000
58	A	404	ARG	1	0.855	0.913	2.741	-0.320	1.278	0.699	-0.525	-1.771	-0.002
59	A	405	VAL	0	-0.008	0.010	6.714	0.028	0.028	0.000	0.000	0.000	0.000
60	A	406	PRO	0	-0.016	-0.004	8.202	0.001	0.001	0.000	0.000	0.000	0.000
61	A	407	GLY	0	0.030	0.005	10.303	0.009	0.009	0.000	0.000	0.000	0.000
62	A	408	SER	0	-0.015	0.001	6.552	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	409	PRO	0	0.029	0.024	4.729	-0.424	-0.243	-0.001	-0.028	-0.153	0.000
64	A	410	ASP	-1	-0.864	-0.935	2.359	-3.060	-0.742	1.625	-1.409	-2.534	-0.012
65	A	411	GLN	0	-0.026	-0.026	2.386	-5.037	-3.352	4.710	-2.868	-3.528	-0.041
66	A	412	VAL	0	0.022	0.000	2.713	-0.663	0.416	0.275	-0.225	-1.129	-0.001
67	A	413	ASP	-1	-0.767	-0.843	5.053	-0.649	-0.620	-0.001	-0.001	-0.026	0.000
68	A	414	VAL	0	-0.013	-0.013	7.758	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	415	VAL	0	-0.035	-0.017	9.751	0.075	0.075	0.000	0.000	0.000	0.000
70	A	416	TYR	0	0.000	-0.015	13.048	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	417	LYS	1	0.824	0.911	15.457	0.269	0.269	0.000	0.000	0.000	0.000
72	A	418	VAL	0	-0.018	-0.004	18.695	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	419	LYS	1	0.890	0.935	22.185	0.132	0.132	0.000	0.000	0.000	0.000
74	A	420	GLU	-1	-0.755	-0.855	25.912	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	421	ARG	1	0.853	0.924	28.767	0.122	0.122	0.000	0.000	0.000	0.000
76	A	422	ASN	0	-0.035	-0.020	31.812	0.005	0.005	0.000	0.000	0.000	0.000
77	A	423	THR	0	-0.038	-0.022	34.767	0.000	0.000	0.000	0.000	0.000	0.000
78	A	424	GLY	0	0.015	0.007	37.474	0.002	0.002	0.000	0.000	0.000	0.000
79	A	425	SER	0	0.002	0.009	40.639	0.001	0.001	0.000	0.000	0.000	0.000
80	A	426	PHE	0	-0.014	-0.017	41.141	0.002	0.002	0.000	0.000	0.000	0.000
81	A	427	ASN	0	-0.015	-0.005	46.171	0.000	0.000	0.000	0.000	0.000	0.000
82	A	428	PHE	0	-0.021	-0.023	49.959	0.001	0.001	0.000	0.000	0.000	0.000
83	A	429	GLY	0	0.029	0.032	53.063	0.000	0.000	0.000	0.000	0.000	0.000
84	A	430	ILE	0	-0.034	-0.021	56.494	0.001	0.001	0.000	0.000	0.000	0.000
85	A	431	GLY	0	-0.001	0.007	60.016	0.000	0.000	0.000	0.000	0.000	0.000
86	A	432	TYR	0	-0.004	0.002	63.422	0.000	0.000	0.000	0.000	0.000	0.000
87	A	433	GLY	0	-0.011	-0.025	67.030	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	434	THR	0	-0.037	-0.022	69.556	0.000	0.000	0.000	0.000	0.000	0.000
89	A	435	GLU	-1	-0.902	-0.938	72.300	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	436	SER	0	0.008	-0.006	68.441	0.000	0.000	0.000	0.000	0.000	0.000
91	A	437	GLY	0	0.042	0.057	68.627	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	438	VAL	0	-0.071	-0.053	64.493	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	439	SER	0	-0.009	0.013	62.989	0.000	0.000	0.000	0.000	0.000	0.000
94	A	440	PHE	0	-0.033	-0.035	59.441	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	441	GLN	0	0.020	0.000	57.011	0.001	0.001	0.000	0.000	0.000	0.000
96	A	442	ALA	0	-0.023	-0.017	53.067	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	443	GLY	0	0.019	0.005	50.642	0.001	0.001	0.000	0.000	0.000	0.000
98	A	444	VAL	0	-0.068	-0.026	44.063	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	445	GLN	0	-0.001	-0.008	42.772	0.003	0.003	0.000	0.000	0.000	0.000
100	A	446	GLN	0	-0.023	-0.029	36.716	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	447	ASP	-1	-0.778	-0.877	39.266	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	448	ASN	0	0.036	0.036	31.986	0.000	0.000	0.000	0.000	0.000	0.000
103	A	449	TRP	0	-0.004	0.016	35.220	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	450	LEU	0	-0.023	-0.037	35.021	0.003	0.003	0.000	0.000	0.000	0.000
105	A	451	GLY	0	0.007	0.007	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	452	THR	0	-0.066	-0.017	33.527	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	453	GLY	0	-0.015	-0.002	36.539	0.001	0.001	0.000	0.000	0.000	0.000
108	A	454	TYR	0	-0.060	-0.032	37.311	0.002	0.002	0.000	0.000	0.000	0.000
109	A	455	ALA	0	-0.005	0.003	40.556	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	456	VAL	0	-0.017	-0.023	42.553	0.003	0.003	0.000	0.000	0.000	0.000
111	A	457	GLY	0	0.055	0.032	43.970	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	458	ILE	0	-0.055	-0.012	46.680	0.002	0.002	0.000	0.000	0.000	0.000
113	A	459	ASN	0	-0.007	-0.017	49.446	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	460	GLY	0	0.061	0.031	52.580	0.001	0.001	0.000	0.000	0.000	0.000
115	A	461	THR	0	-0.084	-0.050	56.064	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	462	LYS	1	0.847	0.924	59.296	0.028	0.028	0.000	0.000	0.000	0.000
117	A	463	ASN	0	0.025	0.015	62.587	0.000	0.000	0.000	0.000	0.000	0.000
118	A	464	ASP	-1	-0.831	-0.907	65.860	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	465	TYR	0	0.039	0.016	68.386	0.000	0.000	0.000	0.000	0.000	0.000
120	A	466	GLN	0	-0.051	-0.020	64.302	0.000	0.000	0.000	0.000	0.000	0.000
121	A	467	THR	0	-0.086	-0.046	62.712	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	468	TYR	0	-0.030	-0.051	56.859	0.001	0.001	0.000	0.000	0.000	0.000
123	A	469	ALA	0	-0.005	-0.011	55.804	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	470	GLU	-1	-0.837	-0.897	53.056	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	471	LEU	0	-0.011	0.005	47.696	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	472	SER	0	0.019	0.013	49.245	0.001	0.001	0.000	0.000	0.000	0.000
127	A	473	VAL	0	0.017	-0.002	44.582	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	474	THR	0	0.009	-0.002	45.329	0.002	0.002	0.000	0.000	0.000	0.000
129	A	475	ASN	0	0.019	0.013	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	476	PRO	0	0.037	0.029	42.070	0.002	0.002	0.000	0.000	0.000	0.000
131	A	477	TYR	0	-0.006	0.003	40.387	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	478	PHE	0	-0.022	-0.011	39.923	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	479	THR	0	-0.063	-0.039	41.935	0.004	0.004	0.000	0.000	0.000	0.000
134	A	480	VAL	0	-0.016	-0.014	42.792	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	481	ASP	-1	-0.807	-0.886	44.676	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	482	GLY	0	-0.021	-0.020	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	483	VAL	0	-0.054	-0.035	46.240	0.001	0.001	0.000	0.000	0.000	0.000
138	A	484	SER	0	-0.024	-0.019	46.369	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	485	LEU	0	-0.036	-0.011	47.267	0.003	0.003	0.000	0.000	0.000	0.000
140	A	486	GLY	0	0.034	0.015	47.453	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	487	GLY	0	-0.021	-0.011	49.585	0.002	0.002	0.000	0.000	0.000	0.000
142	A	488	ARG	1	0.794	0.889	50.685	0.032	0.032	0.000	0.000	0.000	0.000
143	A	489	LEU	0	0.002	0.007	52.748	0.001	0.001	0.000	0.000	0.000	0.000
144	A	490	PHE	0	0.000	-0.006	54.369	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	491	TYR	0	0.004	-0.002	57.149	0.001	0.001	0.000	0.000	0.000	0.000
146	A	492	ASN	0	0.021	0.010	59.992	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	493	ASP	-1	-0.853	-0.900	63.014	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	494	PHE	0	0.006	-0.001	66.058	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	495	GLN	0	0.020	0.029	69.057	0.001	0.001	0.000	0.000	0.000	0.000
150	A	496	ALA	0	0.027	0.009	72.281	0.000	0.000	0.000	0.000	0.000	0.000
151	A	497	ASP	-1	-0.883	-0.935	75.083	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	498	ASP	-1	-0.935	-0.968	72.958	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	499	ALA	0	-0.046	-0.030	72.817	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	500	ASP	-1	-0.836	-0.896	74.544	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	501	SER	0	-0.088	-0.051	76.959	0.001	0.001	0.000	0.000	0.000	0.000
156	A	502	SER	0	-0.029	-0.029	78.936	0.000	0.000	0.000	0.000	0.000	0.000
157	A	503	ASP	-1	-0.784	-0.875	77.711	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	504	TYR	0	0.029	0.005	73.080	0.000	0.000	0.000	0.000	0.000	0.000
159	A	505	THR	0	-0.009	0.002	71.937	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	506	ASN	0	0.003	-0.021	69.244	0.001	0.001	0.000	0.000	0.000	0.000
161	A	507	LYS	1	0.787	0.895	66.274	0.024	0.024	0.000	0.000	0.000	0.000
162	A	508	SER	0	0.000	-0.027	64.922	0.001	0.001	0.000	0.000	0.000	0.000
163	A	509	TYR	0	-0.045	-0.036	60.969	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	510	GLY	0	0.060	0.036	59.740	0.001	0.001	0.000	0.000	0.000	0.000
165	A	511	THR	0	-0.103	-0.051	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	512	ASP	-1	-0.819	-0.880	55.486	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	513	VAL	0	-0.015	-0.013	52.229	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	514	THR	0	-0.028	-0.023	53.188	0.002	0.002	0.000	0.000	0.000	0.000
169	A	515	LEU	0	-0.014	0.001	50.917	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	516	GLY	0	0.011	-0.005	51.669	0.001	0.001	0.000	0.000	0.000	0.000
171	A	517	PHE	0	-0.001	-0.013	51.187	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	518	PRO	0	0.058	0.031	49.332	0.002	0.002	0.000	0.000	0.000	0.000
173	A	519	ILE	0	-0.045	-0.028	52.585	0.000	0.000	0.000	0.000	0.000	0.000
174	A	520	ASN	0	-0.003	-0.018	54.455	0.002	0.002	0.000	0.000	0.000	0.000
175	A	521	GLU	-1	-0.849	-0.900	52.277	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	522	GLU	-1	-0.815	-0.877	53.761	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	523	ASN	0	-0.058	-0.047	56.384	0.002	0.002	0.000	0.000	0.000	0.000
178	A	524	SER	0	-0.004	0.003	54.535	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	525	LEU	0	-0.012	-0.006	56.114	0.001	0.001	0.000	0.000	0.000	0.000
180	A	526	ARG	1	0.844	0.911	55.945	0.029	0.029	0.000	0.000	0.000	0.000
181	A	527	ALA	0	0.008	-0.002	56.688	0.001	0.001	0.000	0.000	0.000	0.000
182	A	528	GLY	0	0.025	0.013	56.521	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	529	LEU	0	-0.023	0.002	57.452	0.001	0.001	0.000	0.000	0.000	0.000
184	A	530	GLY	0	0.004	0.002	58.055	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	531	TYR	0	-0.076	-0.056	59.807	0.001	0.001	0.000	0.000	0.000	0.000
186	A	532	VAL	0	-0.009	-0.013	61.046	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	533	HIS	0	0.044	0.038	63.563	0.001	0.001	0.000	0.000	0.000	0.000
188	A	534	ASN	0	0.005	0.008	65.546	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	535	SER	0	-0.002	-0.004	68.375	0.001	0.001	0.000	0.000	0.000	0.000
190	A	536	LEU	0	0.053	0.040	70.220	0.000	0.000	0.000	0.000	0.000	0.000
191	A	537	SER	0	-0.040	-0.032	73.373	0.000	0.000	0.000	0.000	0.000	0.000
192	A	538	ASN	0	-0.044	-0.032	75.597	0.000	0.000	0.000	0.000	0.000	0.000
193	A	539	MET	0	-0.022	0.019	76.988	0.000	0.000	0.000	0.000	0.000	0.000
194	A	540	GLN	0	0.079	0.042	79.817	0.000	0.000	0.000	0.000	0.000	0.000
195	A	541	PRO	0	-0.009	-0.004	83.115	0.000	0.000	0.000	0.000	0.000	0.000
196	A	542	GLN	0	0.057	0.021	82.054	0.001	0.001	0.000	0.000	0.000	0.000
197	A	543	VAL	0	0.014	-0.008	85.877	0.000	0.000	0.000	0.000	0.000	0.000
198	A	544	ALA	0	-0.028	-0.011	83.776	0.000	0.000	0.000	0.000	0.000	0.000
199	A	545	MET	0	-0.027	0.009	80.142	0.000	0.000	0.000	0.000	0.000	0.000
200	A	546	TRP	0	0.016	0.006	82.172	0.000	0.000	0.000	0.000	0.000	0.000
201	A	547	ARG	1	0.739	0.840	83.524	0.016	0.016	0.000	0.000	0.000	0.000
202	A	548	TYR	0	0.040	0.008	74.905	0.000	0.000	0.000	0.000	0.000	0.000
203	A	549	LEU	0	0.035	0.023	78.596	0.000	0.000	0.000	0.000	0.000	0.000
204	A	550	TYR	0	-0.013	-0.008	81.601	0.000	0.000	0.000	0.000	0.000	0.000
205	A	551	SER	0	-0.092	-0.061	81.094	0.000	0.000	0.000	0.000	0.000	0.000
206	A	552	MET	0	-0.057	-0.023	75.821	0.000	0.000	0.000	0.000	0.000	0.000
207	A	553	GLY	0	-0.020	0.003	80.177	0.000	0.000	0.000	0.000	0.000	0.000
208	A	554	GLU	-1	-0.969	-0.972	78.127	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	555	HIS	0	-0.031	-0.028	81.871	0.000	0.000	0.000	0.000	0.000	0.000
210	A	556	PRO	0	0.018	0.035	82.732	0.000	0.000	0.000	0.000	0.000	0.000
211	A	557	SER	0	-0.010	-0.019	84.682	0.001	0.001	0.000	0.000	0.000	0.000
212	A	558	THR	0	0.022	-0.016	86.461	0.000	0.000	0.000	0.000	0.000	0.000
213	A	559	SER	0	-0.080	-0.032	88.772	0.000	0.000	0.000	0.000	0.000	0.000
214	A	560	ASP	-1	-0.879	-0.930	86.319	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	561	GLN	0	0.013	-0.021	81.037	0.000	0.000	0.000	0.000	0.000	0.000
216	A	562	ASP	-1	-0.980	-0.982	80.671	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	563	ASN	0	-0.061	-0.032	80.296	0.000	0.000	0.000	0.000	0.000	0.000
218	A	564	SER	0	-0.081	-0.070	74.646	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	565	PHE	0	0.027	0.022	75.469	0.000	0.000	0.000	0.000	0.000	0.000
220	A	566	LYS	1	0.813	0.889	68.363	0.022	0.022	0.000	0.000	0.000	0.000
221	A	567	THR	0	0.036	0.027	70.708	0.000	0.000	0.000	0.000	0.000	0.000
222	A	568	ASP	-1	-0.803	-0.872	66.031	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	569	ASP	-1	-0.755	-0.861	66.644	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	570	PHE	0	0.000	-0.019	61.759	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	571	THR	0	-0.030	-0.030	63.459	0.001	0.001	0.000	0.000	0.000	0.000
226	A	572	PHE	0	-0.029	-0.003	60.451	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	573	ASN	0	0.059	0.025	59.721	0.002	0.002	0.000	0.000	0.000	0.000
228	A	574	TYR	0	-0.003	-0.003	60.994	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	575	GLY	0	0.021	0.001	61.237	0.000	0.000	0.000	0.000	0.000	0.000
230	A	576	TRP	0	-0.064	-0.030	60.577	0.000	0.000	0.000	0.000	0.000	0.000
231	A	577	THR	0	-0.019	-0.012	58.837	0.000	0.000	0.000	0.000	0.000	0.000
232	A	578	TYR	0	0.014	0.027	59.435	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	579	ASN	0	0.005	-0.032	57.683	0.001	0.001	0.000	0.000	0.000	0.000
234	A	580	LYS	1	0.835	0.909	58.754	0.029	0.029	0.000	0.000	0.000	0.000
235	A	581	LEU	0	-0.051	-0.009	61.120	0.001	0.001	0.000	0.000	0.000	0.000
236	A	582	ASP	-1	-0.747	-0.859	59.886	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	583	ARG	1	0.790	0.867	58.463	0.028	0.028	0.000	0.000	0.000	0.000
238	A	584	GLY	0	0.006	-0.001	57.740	0.001	0.001	0.000	0.000	0.000	0.000
239	A	585	TYR	0	-0.016	-0.018	55.398	0.000	0.000	0.000	0.000	0.000	0.000
240	A	586	PHE	0	-0.004	-0.008	60.648	0.000	0.000	0.000	0.000	0.000	0.000
241	A	587	PRO	0	0.004	0.034	62.764	0.000	0.000	0.000	0.000	0.000	0.000
242	A	588	THR	0	-0.056	-0.026	64.290	0.000	0.000	0.000	0.000	0.000	0.000
243	A	589	ASP	-1	-0.878	-0.932	65.275	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	590	GLY	0	0.039	0.035	64.742	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	591	SER	0	-0.020	-0.038	65.230	0.000	0.000	0.000	0.000	0.000	0.000
246	A	592	ARG	1	0.868	0.909	62.125	0.026	0.026	0.000	0.000	0.000	0.000
247	A	593	VAL	0	-0.041	-0.017	64.013	0.001	0.001	0.000	0.000	0.000	0.000
248	A	594	ASN	0	0.013	0.010	62.338	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	595	LEU	0	0.039	0.043	64.528	0.001	0.001	0.000	0.000	0.000	0.000
250	A	596	THR	0	-0.023	-0.035	63.060	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	597	GLY	0	0.046	0.027	64.955	0.001	0.001	0.000	0.000	0.000	0.000
252	A	598	LYS	1	0.842	0.933	64.561	0.025	0.025	0.000	0.000	0.000	0.000
253	A	599	VAL	0	-0.015	-0.013	66.622	0.001	0.001	0.000	0.000	0.000	0.000
254	A	600	THR	0	-0.009	0.012	67.022	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	601	ILE	0	0.001	-0.003	63.091	0.000	0.000	0.000	0.000	0.000	0.000
256	A	602	PRO	0	-0.015	-0.024	67.594	0.000	0.000	0.000	0.000	0.000	0.000
257	A	603	GLY	0	-0.045	-0.021	67.987	0.000	0.000	0.000	0.000	0.000	0.000
258	A	604	SER	0	-0.057	-0.014	68.425	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	605	ASP	-1	-0.869	-0.912	69.413	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	606	ASN	0	0.031	-0.007	71.371	0.001	0.001	0.000	0.000	0.000	0.000
261	A	607	GLU	-1	-0.790	-0.886	72.156	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	608	TYR	0	-0.088	-0.065	68.625	0.000	0.000	0.000	0.000	0.000	0.000
263	A	609	TYR	0	-0.020	-0.017	71.090	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	610	LYS	1	0.852	0.899	69.864	0.023	0.023	0.000	0.000	0.000	0.000
265	A	611	VAL	0	-0.051	-0.018	68.807	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	612	THR	0	-0.011	-0.012	68.107	0.000	0.000	0.000	0.000	0.000	0.000
267	A	613	LEU	0	-0.003	-0.005	68.623	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	614	ASP	-1	-0.798	-0.873	67.039	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	615	THR	0	-0.086	-0.043	67.489	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	616	ALA	0	0.045	0.019	67.071	0.000	0.000	0.000	0.000	0.000	0.000
271	A	617	THR	0	0.005	0.013	67.899	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	618	TYR	0	-0.004	0.005	66.247	0.001	0.001	0.000	0.000	0.000	0.000
273	A	619	VAL	0	0.027	0.010	69.655	0.000	0.000	0.000	0.000	0.000	0.000
274	A	620	PRO	0	-0.001	0.012	68.983	0.000	0.000	0.000	0.000	0.000	0.000
275	A	621	ILE	0	-0.051	-0.039	71.800	0.001	0.001	0.000	0.000	0.000	0.000
276	A	622	ASP	-1	-0.803	-0.905	72.460	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	623	ASP	-1	-0.914	-0.960	71.148	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	624	ASP	-1	-0.899	-0.942	68.500	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	625	HIS	0	0.010	0.019	66.193	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	626	LYS	1	0.759	0.867	67.459	0.023	0.023	0.000	0.000	0.000	0.000
281	A	627	TRP	0	-0.021	-0.019	71.488	0.000	0.000	0.000	0.000	0.000	0.000
282	A	628	VAL	0	-0.006	0.006	69.588	0.000	0.000	0.000	0.000	0.000	0.000
283	A	629	VAL	0	-0.040	0.001	72.973	0.000	0.000	0.000	0.000	0.000	0.000
284	A	630	LEU	0	0.000	-0.007	69.868	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	631	GLY	0	0.020	0.021	73.037	0.001	0.001	0.000	0.000	0.000	0.000
286	A	632	ARG	1	0.793	0.871	70.825	0.022	0.022	0.000	0.000	0.000	0.000
287	A	633	THR	0	0.000	-0.003	72.156	0.000	0.000	0.000	0.000	0.000	0.000
288	A	634	ARG	1	0.892	0.929	68.868	0.023	0.023	0.000	0.000	0.000	0.000
289	A	635	TRP	0	0.038	0.006	72.611	0.001	0.001	0.000	0.000	0.000	0.000
290	A	636	GLY	0	-0.002	-0.018	72.446	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	637	TYR	0	-0.042	-0.013	73.794	0.001	0.001	0.000	0.000	0.000	0.000
292	A	638	GLY	0	0.052	0.021	73.797	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	639	ASP	-1	-0.778	-0.872	75.246	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	640	GLY	0	0.049	0.031	76.221	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	641	LEU	0	-0.120	-0.047	72.985	0.000	0.000	0.000	0.000	0.000	0.000
296	A	642	GLY	0	0.006	-0.013	76.960	0.000	0.000	0.000	0.000	0.000	0.000
297	A	643	GLY	0	-0.043	-0.016	79.172	0.000	0.000	0.000	0.000	0.000	0.000
298	A	644	LYS	1	0.817	0.916	76.353	0.019	0.019	0.000	0.000	0.000	0.000
299	A	645	GLU	-1	-0.793	-0.889	79.682	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	646	MET	0	-0.046	-0.014	74.895	0.000	0.000	0.000	0.000	0.000	0.000
301	A	647	PRO	0	0.033	0.018	71.996	0.000	0.000	0.000	0.000	0.000	0.000
302	A	648	PHE	0	0.050	0.021	74.507	0.000	0.000	0.000	0.000	0.000	0.000
303	A	649	TYR	0	-0.007	0.001	69.605	0.000	0.000	0.000	0.000	0.000	0.000
304	A	650	GLU	-1	-0.820	-0.872	68.306	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	651	ASN	0	-0.010	0.002	71.991	0.000	0.000	0.000	0.000	0.000	0.000
306	A	652	PHE	0	-0.097	-0.038	71.812	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	653	TYR	0	0.089	0.036	73.646	0.000	0.000	0.000	0.000	0.000	0.000
308	A	654	ALA	0	-0.034	-0.021	75.130	0.000	0.000	0.000	0.000	0.000	0.000
309	A	655	GLY	0	0.031	0.027	76.936	0.000	0.000	0.000	0.000	0.000	0.000
310	A	656	GLY	0	0.057	0.031	74.782	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	657	SER	0	-0.027	-0.047	71.311	0.000	0.000	0.000	0.000	0.000	0.000
312	A	658	SER	0	-0.011	0.008	69.500	0.000	0.000	0.000	0.000	0.000	0.000
313	A	659	THR	0	-0.041	-0.019	71.170	0.000	0.000	0.000	0.000	0.000	0.000
314	A	660	VAL	0	0.021	0.011	74.158	0.000	0.000	0.000	0.000	0.000	0.000
315	A	661	ARG	1	0.877	0.933	72.836	0.022	0.022	0.000	0.000	0.000	0.000
316	A	662	GLY	0	0.006	0.017	78.048	0.001	0.001	0.000	0.000	0.000	0.000
317	A	663	PHE	0	-0.043	-0.029	79.959	0.001	0.001	0.000	0.000	0.000	0.000
318	A	664	GLN	0	0.036	0.005	78.287	0.000	0.000	0.000	0.000	0.000	0.000
319	A	665	SER	0	0.016	-0.002	73.360	0.000	0.000	0.000	0.000	0.000	0.000
320	A	666	ASN	0	-0.024	-0.013	73.360	0.000	0.000	0.000	0.000	0.000	0.000
321	A	667	THR	0	0.019	0.019	77.098	0.001	0.001	0.000	0.000	0.000	0.000
322	A	668	ILE	0	-0.088	-0.043	79.984	0.001	0.001	0.000	0.000	0.000	0.000
323	A	669	GLY	0	0.039	0.018	80.446	0.000	0.000	0.000	0.000	0.000	0.000
324	A	670	PRO	0	-0.031	-0.010	82.220	0.000	0.000	0.000	0.000	0.000	0.000
325	A	671	LYS	1	0.798	0.909	83.509	0.016	0.016	0.000	0.000	0.000	0.000
326	A	672	ALA	0	0.053	0.040	84.556	0.000	0.000	0.000	0.000	0.000	0.000
327	A	673	ILE	0	-0.031	-0.033	86.261	0.000	0.000	0.000	0.000	0.000	0.000
328	A	674	TYR	0	0.001	0.008	83.993	0.000	0.000	0.000	0.000	0.000	0.000
329	A	675	PHE	0	-0.014	-0.007	88.336	0.000	0.000	0.000	0.000	0.000	0.000
330	A	676	PRO	0	-0.013	0.010	89.477	0.000	0.000	0.000	0.000	0.000	0.000
331	A	677	HIS	0	-0.009	-0.050	91.345	0.000	0.000	0.000	0.000	0.000	0.000
332	A	678	GLN	0	-0.048	-0.013	86.972	0.000	0.000	0.000	0.000	0.000	0.000
333	A	679	ALA	0	0.050	0.022	86.764	0.000	0.000	0.000	0.000	0.000	0.000
334	A	680	SER	0	-0.053	-0.019	87.615	0.001	0.001	0.000	0.000	0.000	0.000
335	A	696	ALA	0	0.006	0.003	96.377	0.000	0.000	0.000	0.000	0.000	0.000
336	A	697	LYS	1	0.841	0.900	98.008	0.012	0.012	0.000	0.000	0.000	0.000
337	A	698	ASP	-1	-0.873	-0.930	97.461	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	699	LEU	0	0.050	0.042	93.370	0.000	0.000	0.000	0.000	0.000	0.000
339	A	700	CYS	0	-0.071	-0.025	92.178	0.000	0.000	0.000	0.000	0.000	0.000
340	A	701	LYS	1	0.805	0.901	91.072	0.014	0.014	0.000	0.000	0.000	0.000
341	A	702	SER	0	-0.052	-0.052	86.916	0.000	0.000	0.000	0.000	0.000	0.000
342	A	703	ASP	-1	-0.882	-0.940	87.551	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	704	ASP	-1	-0.728	-0.828	82.940	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	705	ALA	0	-0.002	0.012	79.962	0.000	0.000	0.000	0.000	0.000	0.000
345	A	706	VAL	0	-0.017	-0.012	80.172	0.000	0.000	0.000	0.000	0.000	0.000
346	A	707	GLY	0	0.031	0.025	78.233	0.000	0.000	0.000	0.000	0.000	0.000
347	A	708	GLY	0	-0.006	-0.014	78.440	0.001	0.001	0.000	0.000	0.000	0.000
348	A	709	ASN	0	0.030	0.006	77.428	0.000	0.000	0.000	0.000	0.000	0.000
349	A	710	ALA	0	-0.005	0.005	77.286	0.000	0.000	0.000	0.000	0.000	0.000
350	A	711	MET	0	-0.047	-0.002	72.613	0.000	0.000	0.000	0.000	0.000	0.000
351	A	712	ALA	0	0.002	-0.009	77.296	0.000	0.000	0.000	0.000	0.000	0.000
352	A	713	VAL	0	-0.001	0.003	75.592	0.000	0.000	0.000	0.000	0.000	0.000
353	A	714	ALA	0	-0.013	-0.013	76.300	0.000	0.000	0.000	0.000	0.000	0.000
354	A	715	SER	0	-0.049	-0.040	75.036	0.000	0.000	0.000	0.000	0.000	0.000
355	A	716	LEU	0	0.000	0.011	76.299	0.000	0.000	0.000	0.000	0.000	0.000
356	A	717	GLU	-1	-0.785	-0.859	73.031	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	718	PHE	0	-0.002	-0.010	75.784	0.000	0.000	0.000	0.000	0.000	0.000
358	A	719	ILE	0	0.000	-0.006	70.366	0.000	0.000	0.000	0.000	0.000	0.000
359	A	720	THR	0	-0.007	-0.005	73.740	0.000	0.000	0.000	0.000	0.000	0.000
360	A	721	PRO	0	0.006	0.011	72.378	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	722	THR	0	-0.019	-0.015	70.808	0.001	0.001	0.000	0.000	0.000	0.000
362	A	723	PRO	0	0.005	0.007	73.624	0.000	0.000	0.000	0.000	0.000	0.000
363	A	724	PHE	0	-0.045	-0.046	75.392	0.000	0.000	0.000	0.000	0.000	0.000
364	A	725	ILE	0	-0.017	0.026	69.521	0.000	0.000	0.000	0.000	0.000	0.000
365	A	726	SER	0	-0.021	-0.026	71.654	0.001	0.001	0.000	0.000	0.000	0.000
366	A	727	ASP	-1	-0.813	-0.905	67.700	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	728	LYS	1	0.956	0.969	59.072	0.031	0.031	0.000	0.000	0.000	0.000
368	A	729	TYR	0	0.005	0.007	62.892	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	730	ALA	0	0.032	0.020	65.637	0.000	0.000	0.000	0.000	0.000	0.000
370	A	731	ASN	0	-0.045	-0.030	62.619	0.000	0.000	0.000	0.000	0.000	0.000
371	A	732	SER	0	-0.042	-0.027	62.436	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	733	VAL	0	-0.015	-0.013	64.103	0.000	0.000	0.000	0.000	0.000	0.000
373	A	734	ARG	1	0.869	0.957	66.791	0.026	0.026	0.000	0.000	0.000	0.000
374	A	735	THR	0	0.030	-0.001	69.632	0.000	0.000	0.000	0.000	0.000	0.000
375	A	736	SER	0	-0.046	-0.050	73.244	0.000	0.000	0.000	0.000	0.000	0.000
376	A	737	PHE	0	-0.007	-0.001	75.097	0.000	0.000	0.000	0.000	0.000	0.000
377	A	738	PHE	0	0.011	-0.004	76.687	0.000	0.000	0.000	0.000	0.000	0.000
378	A	739	TRP	0	-0.023	-0.019	79.065	0.000	0.000	0.000	0.000	0.000	0.000
379	A	740	ASP	-1	-0.743	-0.838	76.448	-0.021	-0.021	0.000	0.000	0.000	0.000
380	A	741	MET	0	-0.048	-0.032	79.567	0.001	0.001	0.000	0.000	0.000	0.000
381	A	742	GLY	0	0.043	0.012	79.647	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	743	THR	0	-0.062	-0.033	80.771	0.000	0.000	0.000	0.000	0.000	0.000
383	A	744	VAL	0	0.025	0.001	78.911	0.000	0.000	0.000	0.000	0.000	0.000
384	A	745	TRP	0	-0.027	-0.001	80.943	0.000	0.000	0.000	0.000	0.000	0.000
385	A	746	ASP	-1	-0.756	-0.870	81.664	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	747	THR	0	-0.048	-0.037	82.474	0.000	0.000	0.000	0.000	0.000	0.000
387	A	748	ASN	0	-0.045	-0.020	81.822	0.001	0.001	0.000	0.000	0.000	0.000
388	A	749	TRP	0	-0.053	-0.028	85.784	0.000	0.000	0.000	0.000	0.000	0.000
389	A	750	ASP	-1	-0.791	-0.895	88.055	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	751	SER	0	0.010	0.003	91.403	0.000	0.000	0.000	0.000	0.000	0.000
391	A	752	SER	0	-0.048	-0.013	94.090	0.000	0.000	0.000	0.000	0.000	0.000
392	A	753	GLN	0	-0.110	-0.080	92.868	0.000	0.000	0.000	0.000	0.000	0.000
393	A	754	TYR	0	-0.052	-0.020	94.832	0.000	0.000	0.000	0.000	0.000	0.000
394	A	755	SER	0	-0.075	-0.041	96.662	0.000	0.000	0.000	0.000	0.000	0.000
395	A	756	GLY	0	-0.030	-0.005	98.847	0.000	0.000	0.000	0.000	0.000	0.000
396	A	757	TYR	0	0.014	0.005	93.404	0.000	0.000	0.000	0.000	0.000	0.000
397	A	758	PRO	0	-0.008	-0.017	91.578	0.000	0.000	0.000	0.000	0.000	0.000
398	A	759	ASP	-1	-0.778	-0.857	91.131	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	760	TYR	0	-0.023	-0.014	86.502	0.000	0.000	0.000	0.000	0.000	0.000
400	A	761	SER	0	-0.013	-0.014	86.426	0.000	0.000	0.000	0.000	0.000	0.000
401	A	762	ASP	-1	-0.793	-0.860	87.331	-0.015	-0.015	0.000	0.000	0.000	0.000
402	A	763	PRO	0	-0.002	0.000	84.567	0.000	0.000	0.000	0.000	0.000	0.000
403	A	764	SER	0	-0.088	-0.062	86.183	0.000	0.000	0.000	0.000	0.000	0.000
404	A	765	ASN	0	-0.005	-0.006	88.315	0.000	0.000	0.000	0.000	0.000	0.000
405	A	766	ILE	0	-0.014	-0.005	84.721	0.000	0.000	0.000	0.000	0.000	0.000
406	A	767	ARG	1	0.777	0.878	83.842	0.017	0.017	0.000	0.000	0.000	0.000
407	A	768	MET	0	-0.014	0.002	83.287	0.000	0.000	0.000	0.000	0.000	0.000
408	A	769	SER	0	-0.033	-0.034	80.877	0.000	0.000	0.000	0.000	0.000	0.000
409	A	770	ALA	0	0.024	0.003	82.545	0.000	0.000	0.000	0.000	0.000	0.000
410	A	771	GLY	0	-0.020	-0.010	80.815	0.000	0.000	0.000	0.000	0.000	0.000
411	A	772	ILE	0	-0.028	0.005	77.379	0.000	0.000	0.000	0.000	0.000	0.000
412	A	773	ALA	0	0.022	0.000	73.225	0.000	0.000	0.000	0.000	0.000	0.000
413	A	774	LEU	0	-0.020	-0.002	71.927	0.000	0.000	0.000	0.000	0.000	0.000
414	A	775	GLN	0	0.010	0.008	67.134	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	776	TRP	0	0.044	0.001	64.758	0.000	0.000	0.000	0.000	0.000	0.000
416	A	777	MET	0	0.015	0.012	58.444	0.000	0.000	0.000	0.000	0.000	0.000
417	A	778	SER	0	-0.018	-0.006	62.123	0.000	0.000	0.000	0.000	0.000	0.000
418	A	779	PRO	0	-0.009	-0.028	60.063	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	780	LEU	0	-0.031	-0.001	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	781	GLY	0	0.027	0.027	59.248	0.000	0.000	0.000	0.000	0.000	0.000
421	A	782	PRO	0	0.005	-0.005	59.157	0.001	0.001	0.000	0.000	0.000	0.000
422	A	783	LEU	0	-0.014	0.012	62.349	0.000	0.000	0.000	0.000	0.000	0.000
423	A	784	VAL	0	-0.004	-0.007	66.036	0.000	0.000	0.000	0.000	0.000	0.000
424	A	785	PHE	0	-0.012	-0.003	68.847	0.000	0.000	0.000	0.000	0.000	0.000
425	A	786	SER	0	-0.015	-0.004	72.546	0.000	0.000	0.000	0.000	0.000	0.000
426	A	787	TYR	0	0.008	0.000	75.872	0.000	0.000	0.000	0.000	0.000	0.000
427	A	788	ALA	0	0.014	0.005	79.652	0.000	0.000	0.000	0.000	0.000	0.000
428	A	789	GLN	0	0.047	0.022	81.828	0.000	0.000	0.000	0.000	0.000	0.000
429	A	790	PRO	0	0.005	0.012	84.231	0.000	0.000	0.000	0.000	0.000	0.000
430	A	791	PHE	0	-0.073	-0.042	85.377	0.000	0.000	0.000	0.000	0.000	0.000
431	A	792	LYS	1	0.856	0.953	87.627	0.015	0.015	0.000	0.000	0.000	0.000
432	A	793	LYS	1	0.887	0.938	86.782	0.015	0.015	0.000	0.000	0.000	0.000
433	A	794	TYR	0	-0.054	-0.059	88.307	0.001	0.001	0.000	0.000	0.000	0.000
434	A	795	ASP	-1	-0.782	-0.885	90.048	-0.015	-0.015	0.000	0.000	0.000	0.000
435	A	796	GLY	0	0.062	0.037	88.223	0.000	0.000	0.000	0.000	0.000	0.000
436	A	797	ASP	-1	-0.804	-0.872	85.403	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	798	LYS	1	0.883	0.936	82.893	0.017	0.017	0.000	0.000	0.000	0.000
438	A	799	ALA	0	-0.028	-0.027	83.032	0.000	0.000	0.000	0.000	0.000	0.000
439	A	800	GLU	-1	-0.769	-0.878	76.871	-0.021	-0.021	0.000	0.000	0.000	0.000
440	A	801	GLN	0	-0.036	-0.015	80.334	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	802	PHE	0	-0.039	-0.017	75.247	0.000	0.000	0.000	0.000	0.000	0.000
442	A	803	GLN	0	0.015	0.003	74.983	0.000	0.000	0.000	0.000	0.000	0.000
443	A	804	PHE	0	0.005	-0.012	69.430	0.000	0.000	0.000	0.000	0.000	0.000
444	A	805	ASN	0	0.031	0.024	67.524	0.000	0.000	0.000	0.000	0.000	0.000
445	A	806	ILE	0	-0.015	-0.001	63.862	0.000	0.000	0.000	0.000	0.000	0.000
446	A	807	GLY	0	0.044	0.021	61.275	0.000	0.000	0.000	0.000	0.000	0.000
447	A	808	LYS	1	0.860	0.946	57.537	0.030	0.030	0.000	0.000	0.000	0.000

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