FMO DATABASE

FMODB ID: Q1QJY

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	447
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7312546.383262
FMO2-HF: Nuclear repulsion	7136746.391589
FMO2-HF: Total energy	-175799.991673
FMO2-MP2: Total energy	-176314.948792

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.
-18.123	-5.55	8.1	-7.497	-13.177	-0.046

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 : -0.020 / q_NPA : -0.012

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	0.047	0.038	3.847	-1.074	0.789	-0.026	-0.929	-0.909	0.001
4	A	350	ARG	1	0.820	0.903	6.460	0.482	0.482	0.000	0.000	0.000	0.000
5	A	351	LYS	1	0.849	0.897	9.193	0.310	0.310	0.000	0.000	0.000	0.000
6	A	352	ILE	0	-0.008	0.015	10.882	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	353	ARG	1	0.860	0.920	12.372	0.167	0.167	0.000	0.000	0.000	0.000
8	A	354	PHE	0	0.032	-0.003	15.400	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	355	GLU	-1	-0.909	-0.959	16.839	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	356	GLY	0	0.102	0.053	19.891	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	357	ASN	0	-0.073	-0.038	22.188	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	358	ASP	-1	-0.909	-0.951	24.171	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	359	THR	0	0.014	-0.015	27.821	0.006	0.006	0.000	0.000	0.000	0.000
14	A	360	SER	0	-0.051	-0.018	25.421	0.002	0.002	0.000	0.000	0.000	0.000
15	A	361	LYS	1	0.893	0.917	26.449	0.072	0.072	0.000	0.000	0.000	0.000
16	A	362	ASP	-1	-0.748	-0.852	20.637	-0.149	-0.149	0.000	0.000	0.000	0.000
17	A	363	ALA	0	0.016	-0.008	22.029	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	364	VAL	0	-0.061	-0.035	23.278	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	365	LEU	0	0.050	0.026	20.497	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	366	ARG	1	0.755	0.866	15.877	0.175	0.175	0.000	0.000	0.000	0.000
21	A	367	ARG	1	0.924	0.965	19.056	0.094	0.094	0.000	0.000	0.000	0.000
22	A	368	GLU	-1	-0.826	-0.894	21.316	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	369	MET	0	-0.002	0.006	15.084	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	370	ARG	1	0.866	0.936	16.239	0.285	0.285	0.000	0.000	0.000	0.000
25	A	371	GLN	0	0.092	0.036	8.526	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	372	MET	0	-0.018	-0.009	12.314	0.038	0.038	0.000	0.000	0.000	0.000
27	A	373	GLU	-1	-0.817	-0.907	10.571	-0.397	-0.397	0.000	0.000	0.000	0.000
28	A	374	GLY	0	-0.036	-0.016	9.381	0.106	0.106	0.000	0.000	0.000	0.000
29	A	375	ALA	0	-0.025	-0.008	8.500	0.171	0.171	0.000	0.000	0.000	0.000
30	A	376	TRP	0	-0.029	-0.035	2.653	-6.264	-4.705	1.351	-0.973	-1.936	0.006
31	A	377	LEU	0	-0.016	-0.005	2.773	-0.809	0.751	0.467	-0.554	-1.474	-0.001
32	A	378	GLY	0	0.058	0.031	4.686	-0.666	-0.593	-0.001	-0.012	-0.060	0.000
33	A	379	SER	0	-0.001	-0.007	7.072	0.280	0.280	0.000	0.000	0.000	0.000
34	A	380	ASP	-1	-0.874	-0.935	8.913	-0.731	-0.731	0.000	0.000	0.000	0.000
35	A	381	LEU	0	-0.047	-0.033	9.953	0.155	0.155	0.000	0.000	0.000	0.000
36	A	382	VAL	0	-0.012	0.003	8.376	0.083	0.083	0.000	0.000	0.000	0.000
37	A	383	ASP	-1	-0.797	-0.894	11.549	-0.349	-0.349	0.000	0.000	0.000	0.000
38	A	384	GLN	0	0.009	0.004	14.330	0.104	0.104	0.000	0.000	0.000	0.000
39	A	385	GLY	0	-0.026	-0.014	15.289	0.043	0.043	0.000	0.000	0.000	0.000
40	A	386	LYS	1	0.847	0.919	15.614	0.329	0.329	0.000	0.000	0.000	0.000
41	A	387	GLU	-1	-0.837	-0.918	18.016	-0.204	-0.204	0.000	0.000	0.000	0.000
42	A	388	ARG	1	0.789	0.897	19.332	0.242	0.242	0.000	0.000	0.000	0.000
43	A	389	LEU	0	0.041	0.015	18.753	0.019	0.019	0.000	0.000	0.000	0.000
44	A	390	ASN	0	0.014	0.009	22.235	0.006	0.006	0.000	0.000	0.000	0.000
45	A	391	ARG	1	0.817	0.915	24.199	0.172	0.172	0.000	0.000	0.000	0.000
46	A	392	LEU	0	-0.031	-0.011	24.020	0.010	0.010	0.000	0.000	0.000	0.000
47	A	393	GLY	0	-0.015	0.006	27.490	0.009	0.009	0.000	0.000	0.000	0.000
48	A	394	PHE	0	0.020	0.007	28.086	0.007	0.007	0.000	0.000	0.000	0.000
49	A	395	PHE	0	0.016	-0.003	24.458	0.001	0.001	0.000	0.000	0.000	0.000
50	A	396	GLU	-1	-0.894	-0.928	27.174	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	397	THR	0	-0.006	-0.007	23.797	0.001	0.001	0.000	0.000	0.000	0.000
52	A	398	VAL	0	-0.038	-0.018	19.065	0.000	0.000	0.000	0.000	0.000	0.000
53	A	399	ASP	-1	-0.884	-0.930	17.629	-0.162	-0.162	0.000	0.000	0.000	0.000
54	A	400	THR	0	-0.051	-0.032	12.342	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	401	ASP	-1	-0.828	-0.896	12.145	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	402	THR	0	-0.032	-0.018	6.381	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	403	GLN	0	-0.015	-0.008	8.393	0.244	0.244	0.000	0.000	0.000	0.000
58	A	404	ARG	1	0.895	0.940	2.249	-0.686	-0.374	2.590	-0.772	-2.130	0.001
59	A	405	VAL	0	-0.016	0.004	6.654	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	406	PRO	0	-0.022	-0.007	8.385	0.029	0.029	0.000	0.000	0.000	0.000
61	A	407	GLY	0	0.015	0.003	10.361	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	408	SER	0	0.017	-0.003	6.956	0.007	0.007	0.000	0.000	0.000	0.000
63	A	409	PRO	0	-0.007	0.008	4.546	-0.356	-0.167	-0.001	-0.029	-0.159	0.000
64	A	410	ASP	-1	-0.874	-0.929	2.755	-1.057	1.511	0.641	-1.323	-1.886	-0.014
65	A	411	GLN	0	-0.021	-0.028	2.431	-6.423	-3.316	2.497	-2.524	-3.080	-0.037
66	A	412	VAL	0	0.013	-0.008	2.634	-1.005	0.327	0.583	-0.380	-1.536	-0.002
67	A	413	ASP	-1	-0.779	-0.857	5.206	-0.466	-0.456	-0.001	-0.001	-0.007	0.000
68	A	414	VAL	0	-0.014	-0.015	7.593	0.045	0.045	0.000	0.000	0.000	0.000
69	A	415	VAL	0	-0.026	-0.009	9.637	0.029	0.029	0.000	0.000	0.000	0.000
70	A	416	TYR	0	-0.009	-0.019	13.030	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	417	LYS	1	0.843	0.920	15.559	0.103	0.103	0.000	0.000	0.000	0.000
72	A	418	VAL	0	-0.023	-0.013	18.603	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	419	LYS	1	0.894	0.938	21.875	0.092	0.092	0.000	0.000	0.000	0.000
74	A	420	GLU	-1	-0.754	-0.858	25.582	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	421	ARG	1	0.853	0.930	28.489	0.099	0.099	0.000	0.000	0.000	0.000
76	A	422	ASN	0	-0.048	-0.023	31.383	0.001	0.001	0.000	0.000	0.000	0.000
77	A	423	THR	0	-0.047	-0.022	34.446	0.002	0.002	0.000	0.000	0.000	0.000
78	A	424	GLY	0	0.032	0.016	37.141	0.001	0.001	0.000	0.000	0.000	0.000
79	A	425	SER	0	-0.001	0.006	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	426	PHE	0	-0.013	-0.018	40.782	0.002	0.002	0.000	0.000	0.000	0.000
81	A	427	ASN	0	-0.015	-0.013	45.963	0.000	0.000	0.000	0.000	0.000	0.000
82	A	428	PHE	0	-0.010	-0.015	49.785	0.001	0.001	0.000	0.000	0.000	0.000
83	A	429	GLY	0	0.051	0.045	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	430	ILE	0	-0.017	-0.004	56.558	0.001	0.001	0.000	0.000	0.000	0.000
85	A	431	GLY	0	0.032	0.021	59.940	0.000	0.000	0.000	0.000	0.000	0.000
86	A	432	TYR	0	0.004	0.005	63.248	0.000	0.000	0.000	0.000	0.000	0.000
87	A	433	GLY	0	-0.004	-0.039	66.999	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	434	THR	0	-0.001	0.012	69.388	0.000	0.000	0.000	0.000	0.000	0.000
89	A	435	GLU	-1	-0.893	-0.928	72.375	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	436	SER	0	-0.019	-0.031	67.897	0.000	0.000	0.000	0.000	0.000	0.000
91	A	437	GLY	0	0.055	0.059	68.450	0.000	0.000	0.000	0.000	0.000	0.000
92	A	438	VAL	0	-0.083	-0.049	64.311	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	439	SER	0	-0.007	0.001	62.707	0.000	0.000	0.000	0.000	0.000	0.000
94	A	440	PHE	0	-0.056	-0.047	59.106	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	441	GLN	0	-0.001	-0.016	56.930	0.001	0.001	0.000	0.000	0.000	0.000
96	A	442	ALA	0	-0.019	-0.008	52.842	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	443	GLY	0	-0.009	-0.014	50.716	0.001	0.001	0.000	0.000	0.000	0.000
98	A	444	VAL	0	-0.050	-0.021	44.217	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	445	GLN	0	0.014	0.003	42.745	0.003	0.003	0.000	0.000	0.000	0.000
100	A	446	GLN	0	-0.038	-0.041	36.873	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	447	ASP	-1	-0.784	-0.889	39.154	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	448	ASN	0	0.049	0.033	32.013	0.000	0.000	0.000	0.000	0.000	0.000
103	A	449	TRP	0	-0.016	0.012	35.413	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	450	LEU	0	-0.042	-0.039	34.922	0.002	0.002	0.000	0.000	0.000	0.000
105	A	451	GLY	0	0.022	0.019	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	452	THR	0	-0.088	-0.024	33.955	0.001	0.001	0.000	0.000	0.000	0.000
107	A	453	GLY	0	0.000	0.009	36.956	0.001	0.001	0.000	0.000	0.000	0.000
108	A	454	TYR	0	-0.044	-0.049	37.538	0.000	0.000	0.000	0.000	0.000	0.000
109	A	455	ALA	0	0.004	0.014	40.156	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	456	VAL	0	-0.015	-0.017	42.386	0.002	0.002	0.000	0.000	0.000	0.000
111	A	457	GLY	0	0.045	0.028	43.929	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	458	ILE	0	-0.051	0.001	46.669	0.002	0.002	0.000	0.000	0.000	0.000
113	A	459	ASN	0	-0.017	-0.026	49.361	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	460	GLY	0	0.062	0.028	52.469	0.001	0.001	0.000	0.000	0.000	0.000
115	A	461	THR	0	-0.076	-0.048	55.792	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	462	LYS	1	0.891	0.944	59.251	0.020	0.020	0.000	0.000	0.000	0.000
117	A	463	ASN	0	0.017	0.017	62.229	0.000	0.000	0.000	0.000	0.000	0.000
118	A	464	ASP	-1	-0.823	-0.896	65.623	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	465	TYR	0	0.045	0.034	67.877	0.000	0.000	0.000	0.000	0.000	0.000
120	A	466	GLN	0	-0.058	-0.025	63.968	0.000	0.000	0.000	0.000	0.000	0.000
121	A	467	THR	0	-0.074	-0.040	62.600	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	468	TYR	0	-0.038	-0.056	56.645	0.001	0.001	0.000	0.000	0.000	0.000
123	A	469	ALA	0	0.001	-0.005	55.643	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	470	GLU	-1	-0.836	-0.891	52.919	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	471	LEU	0	-0.004	0.009	48.014	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	472	SER	0	0.007	0.000	48.765	0.001	0.001	0.000	0.000	0.000	0.000
127	A	473	VAL	0	0.010	-0.008	44.482	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	474	THR	0	0.025	0.018	45.504	0.002	0.002	0.000	0.000	0.000	0.000
129	A	475	ASN	0	0.030	0.013	42.114	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	476	PRO	0	0.018	0.027	41.741	0.001	0.001	0.000	0.000	0.000	0.000
131	A	477	TYR	0	0.009	-0.003	40.413	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	478	PHE	0	-0.061	-0.010	40.084	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	479	THR	0	-0.060	-0.041	42.288	0.002	0.002	0.000	0.000	0.000	0.000
134	A	480	VAL	0	-0.010	-0.017	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	481	ASP	-1	-0.794	-0.872	44.358	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	482	GLY	0	-0.010	-0.002	45.127	0.000	0.000	0.000	0.000	0.000	0.000
137	A	483	VAL	0	-0.057	-0.038	46.128	0.001	0.001	0.000	0.000	0.000	0.000
138	A	484	SER	0	-0.031	-0.029	46.426	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	485	LEU	0	0.002	0.009	47.798	0.002	0.002	0.000	0.000	0.000	0.000
140	A	486	GLY	0	-0.007	-0.005	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	487	GLY	0	-0.002	-0.001	49.648	0.001	0.001	0.000	0.000	0.000	0.000
142	A	488	ARG	1	0.806	0.878	50.817	0.019	0.019	0.000	0.000	0.000	0.000
143	A	489	LEU	0	0.007	0.003	52.504	0.001	0.001	0.000	0.000	0.000	0.000
144	A	490	PHE	0	-0.010	0.001	54.449	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	491	TYR	0	0.012	0.006	57.232	0.001	0.001	0.000	0.000	0.000	0.000
146	A	492	ASN	0	0.012	-0.004	59.829	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	493	ASP	-1	-0.837	-0.883	62.857	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	494	PHE	0	-0.008	0.000	65.894	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	495	GLN	0	0.016	-0.005	68.876	0.001	0.001	0.000	0.000	0.000	0.000
150	A	496	ALA	0	0.012	0.002	71.979	0.000	0.000	0.000	0.000	0.000	0.000
151	A	497	ASP	-1	-0.880	-0.931	74.686	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	498	ASP	-1	-0.912	-0.953	72.531	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	499	ALA	0	-0.094	-0.053	72.301	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	500	ASP	-1	-0.837	-0.896	73.900	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	501	SER	0	-0.105	-0.046	76.622	0.000	0.000	0.000	0.000	0.000	0.000
156	A	502	SER	0	0.036	0.028	78.446	0.000	0.000	0.000	0.000	0.000	0.000
157	A	503	ASP	-1	-0.806	-0.893	77.984	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	504	TYR	0	0.001	-0.015	73.106	0.000	0.000	0.000	0.000	0.000	0.000
159	A	505	THR	0	-0.020	-0.006	71.795	0.000	0.000	0.000	0.000	0.000	0.000
160	A	506	ASN	0	-0.002	-0.010	69.249	0.001	0.001	0.000	0.000	0.000	0.000
161	A	507	LYS	1	0.790	0.895	66.073	0.014	0.014	0.000	0.000	0.000	0.000
162	A	508	SER	0	-0.021	-0.033	64.425	0.000	0.000	0.000	0.000	0.000	0.000
163	A	509	TYR	0	-0.032	-0.024	60.787	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	510	GLY	0	0.051	0.042	59.790	0.001	0.001	0.000	0.000	0.000	0.000
165	A	511	THR	0	-0.102	-0.057	54.827	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	512	ASP	-1	-0.809	-0.877	55.577	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	513	VAL	0	-0.008	-0.005	52.529	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	514	THR	0	-0.021	-0.020	53.433	0.001	0.001	0.000	0.000	0.000	0.000
169	A	515	LEU	0	-0.015	-0.006	51.258	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	516	GLY	0	0.012	-0.008	51.612	0.001	0.001	0.000	0.000	0.000	0.000
171	A	517	PHE	0	-0.006	-0.003	51.217	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	518	PRO	0	0.043	0.021	49.389	0.001	0.001	0.000	0.000	0.000	0.000
173	A	519	ILE	0	-0.043	-0.030	52.714	0.000	0.000	0.000	0.000	0.000	0.000
174	A	520	ASN	0	-0.044	-0.017	54.641	0.001	0.001	0.000	0.000	0.000	0.000
175	A	521	GLU	-1	-0.846	-0.914	52.457	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	522	GLU	-1	-0.837	-0.899	53.757	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	523	ASN	0	-0.059	-0.045	56.437	0.001	0.001	0.000	0.000	0.000	0.000
178	A	524	SER	0	0.012	0.018	54.825	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	525	LEU	0	0.000	-0.006	55.983	0.001	0.001	0.000	0.000	0.000	0.000
180	A	526	ARG	1	0.847	0.925	56.102	0.020	0.020	0.000	0.000	0.000	0.000
181	A	527	ALA	0	-0.001	-0.021	56.461	0.001	0.001	0.000	0.000	0.000	0.000
182	A	528	GLY	0	0.022	0.013	56.408	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	529	LEU	0	-0.025	0.000	57.361	0.001	0.001	0.000	0.000	0.000	0.000
184	A	530	GLY	0	0.017	0.011	58.276	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	531	TYR	0	-0.069	-0.053	59.859	0.000	0.000	0.000	0.000	0.000	0.000
186	A	532	VAL	0	-0.013	-0.009	61.247	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	533	HIS	0	0.038	0.026	63.814	0.000	0.000	0.000	0.000	0.000	0.000
188	A	534	ASN	0	0.011	0.006	65.642	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	535	SER	0	0.010	0.002	68.427	0.001	0.001	0.000	0.000	0.000	0.000
190	A	536	LEU	0	0.036	0.030	70.196	0.000	0.000	0.000	0.000	0.000	0.000
191	A	537	SER	0	-0.035	-0.037	73.450	0.001	0.001	0.000	0.000	0.000	0.000
192	A	538	ASN	0	-0.021	-0.013	75.345	0.000	0.000	0.000	0.000	0.000	0.000
193	A	539	MET	0	-0.001	0.023	77.340	0.000	0.000	0.000	0.000	0.000	0.000
194	A	540	GLN	0	0.047	0.029	79.727	0.000	0.000	0.000	0.000	0.000	0.000
195	A	541	PRO	0	-0.008	-0.006	83.035	0.000	0.000	0.000	0.000	0.000	0.000
196	A	542	GLN	0	0.014	-0.004	82.094	0.000	0.000	0.000	0.000	0.000	0.000
197	A	543	VAL	0	-0.004	-0.021	86.327	0.000	0.000	0.000	0.000	0.000	0.000
198	A	544	ALA	0	-0.014	-0.002	83.715	0.000	0.000	0.000	0.000	0.000	0.000
199	A	545	MET	0	0.009	0.014	79.952	0.000	0.000	0.000	0.000	0.000	0.000
200	A	546	TRP	0	0.048	0.014	81.973	0.000	0.000	0.000	0.000	0.000	0.000
201	A	547	ARG	1	0.752	0.856	83.772	0.010	0.010	0.000	0.000	0.000	0.000
202	A	548	TYR	0	0.031	-0.001	74.918	0.000	0.000	0.000	0.000	0.000	0.000
203	A	549	LEU	0	0.004	0.016	78.680	0.000	0.000	0.000	0.000	0.000	0.000
204	A	550	TYR	0	-0.021	-0.012	81.637	0.000	0.000	0.000	0.000	0.000	0.000
205	A	551	SER	0	-0.092	-0.057	81.108	0.000	0.000	0.000	0.000	0.000	0.000
206	A	552	MET	0	-0.046	-0.013	75.743	0.000	0.000	0.000	0.000	0.000	0.000
207	A	553	GLY	0	-0.033	-0.010	79.983	0.000	0.000	0.000	0.000	0.000	0.000
208	A	554	GLU	-1	-0.940	-0.956	78.417	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	555	HIS	0	0.005	-0.007	81.800	0.000	0.000	0.000	0.000	0.000	0.000
210	A	556	PRO	0	0.000	0.019	82.779	0.000	0.000	0.000	0.000	0.000	0.000
211	A	557	SER	0	-0.037	-0.032	84.887	0.000	0.000	0.000	0.000	0.000	0.000
212	A	558	THR	0	0.012	-0.014	86.487	0.000	0.000	0.000	0.000	0.000	0.000
213	A	559	SER	0	-0.084	-0.036	88.812	0.000	0.000	0.000	0.000	0.000	0.000
214	A	560	ASP	-1	-0.896	-0.945	86.329	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	561	GLN	0	0.002	-0.026	81.265	0.000	0.000	0.000	0.000	0.000	0.000
216	A	562	ASP	-1	-0.962	-0.958	80.349	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	563	ASN	0	-0.058	-0.050	79.623	0.000	0.000	0.000	0.000	0.000	0.000
218	A	564	SER	0	-0.083	-0.042	74.518	0.000	0.000	0.000	0.000	0.000	0.000
219	A	565	PHE	0	0.041	0.014	75.199	0.000	0.000	0.000	0.000	0.000	0.000
220	A	566	LYS	1	0.830	0.915	68.114	0.012	0.012	0.000	0.000	0.000	0.000
221	A	567	THR	0	0.039	0.022	70.392	0.000	0.000	0.000	0.000	0.000	0.000
222	A	568	ASP	-1	-0.816	-0.882	66.097	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	569	ASP	-1	-0.799	-0.884	66.562	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	570	PHE	0	-0.002	-0.021	61.722	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	571	THR	0	-0.041	-0.031	63.356	0.000	0.000	0.000	0.000	0.000	0.000
226	A	572	PHE	0	-0.035	-0.018	60.286	0.000	0.000	0.000	0.000	0.000	0.000
227	A	573	ASN	0	0.026	0.002	59.752	0.001	0.001	0.000	0.000	0.000	0.000
228	A	574	TYR	0	0.010	0.013	60.918	0.000	0.000	0.000	0.000	0.000	0.000
229	A	575	GLY	0	0.018	-0.009	61.032	0.000	0.000	0.000	0.000	0.000	0.000
230	A	576	TRP	0	-0.055	-0.031	60.458	0.000	0.000	0.000	0.000	0.000	0.000
231	A	577	THR	0	-0.033	-0.018	58.505	0.000	0.000	0.000	0.000	0.000	0.000
232	A	578	TYR	0	0.024	0.037	59.193	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	579	ASN	0	-0.006	-0.038	57.329	0.001	0.001	0.000	0.000	0.000	0.000
234	A	580	LYS	1	0.885	0.944	59.032	0.022	0.022	0.000	0.000	0.000	0.000
235	A	581	LEU	0	-0.057	-0.010	60.545	0.000	0.000	0.000	0.000	0.000	0.000
236	A	582	ASP	-1	-0.759	-0.830	59.318	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	583	ARG	1	0.816	0.882	58.091	0.023	0.023	0.000	0.000	0.000	0.000
238	A	584	GLY	0	0.022	0.006	57.378	0.001	0.001	0.000	0.000	0.000	0.000
239	A	585	TYR	0	-0.022	-0.022	55.509	0.001	0.001	0.000	0.000	0.000	0.000
240	A	586	PHE	0	0.020	-0.002	60.474	0.000	0.000	0.000	0.000	0.000	0.000
241	A	587	PRO	0	-0.015	0.023	62.587	0.000	0.000	0.000	0.000	0.000	0.000
242	A	588	THR	0	-0.057	-0.044	64.160	0.000	0.000	0.000	0.000	0.000	0.000
243	A	589	ASP	-1	-0.837	-0.905	64.945	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	590	GLY	0	0.015	0.016	64.284	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	591	SER	0	-0.030	-0.040	64.822	0.000	0.000	0.000	0.000	0.000	0.000
246	A	592	ARG	1	0.885	0.929	61.926	0.019	0.019	0.000	0.000	0.000	0.000
247	A	593	VAL	0	-0.033	-0.008	63.973	0.001	0.001	0.000	0.000	0.000	0.000
248	A	594	ASN	0	-0.013	-0.011	62.298	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	595	LEU	0	0.018	0.024	64.372	0.001	0.001	0.000	0.000	0.000	0.000
250	A	596	THR	0	-0.017	-0.021	62.580	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	597	GLY	0	0.035	0.033	64.978	0.000	0.000	0.000	0.000	0.000	0.000
252	A	598	LYS	1	0.853	0.926	64.369	0.015	0.015	0.000	0.000	0.000	0.000
253	A	599	VAL	0	-0.017	-0.025	66.394	0.000	0.000	0.000	0.000	0.000	0.000
254	A	600	THR	0	-0.014	0.031	66.888	0.000	0.000	0.000	0.000	0.000	0.000
255	A	601	ILE	0	-0.004	-0.005	63.463	0.000	0.000	0.000	0.000	0.000	0.000
256	A	602	PRO	0	-0.011	-0.023	68.003	0.000	0.000	0.000	0.000	0.000	0.000
257	A	603	GLY	0	-0.044	-0.014	68.108	0.000	0.000	0.000	0.000	0.000	0.000
258	A	604	SER	0	-0.059	-0.018	68.369	0.000	0.000	0.000	0.000	0.000	0.000
259	A	605	ASP	-1	-0.919	-0.938	69.581	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	606	ASN	0	0.041	-0.007	71.292	0.000	0.000	0.000	0.000	0.000	0.000
261	A	607	GLU	-1	-0.807	-0.897	72.249	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	608	TYR	0	-0.121	-0.089	68.895	0.000	0.000	0.000	0.000	0.000	0.000
263	A	609	TYR	0	-0.028	-0.020	71.281	0.000	0.000	0.000	0.000	0.000	0.000
264	A	610	LYS	1	0.870	0.913	69.594	0.015	0.015	0.000	0.000	0.000	0.000
265	A	611	VAL	0	-0.022	-0.016	69.156	0.000	0.000	0.000	0.000	0.000	0.000
266	A	612	THR	0	0.021	0.007	68.021	0.000	0.000	0.000	0.000	0.000	0.000
267	A	613	LEU	0	-0.023	-0.013	68.499	0.000	0.000	0.000	0.000	0.000	0.000
268	A	614	ASP	-1	-0.841	-0.898	66.900	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	615	THR	0	-0.061	-0.035	67.480	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	616	ALA	0	0.025	0.008	66.675	0.000	0.000	0.000	0.000	0.000	0.000
271	A	617	THR	0	0.020	0.009	67.884	0.000	0.000	0.000	0.000	0.000	0.000
272	A	618	TYR	0	-0.002	0.018	66.128	0.000	0.000	0.000	0.000	0.000	0.000
273	A	619	VAL	0	0.047	0.015	69.314	0.000	0.000	0.000	0.000	0.000	0.000
274	A	620	PRO	0	0.001	0.013	68.533	0.000	0.000	0.000	0.000	0.000	0.000
275	A	621	ILE	0	-0.051	-0.036	71.484	0.000	0.000	0.000	0.000	0.000	0.000
276	A	622	ASP	-1	-0.793	-0.918	72.150	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	623	ASP	-1	-0.929	-0.945	70.831	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	624	ASP	-1	-1.011	-0.999	68.261	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	625	HIS	0	-0.041	-0.034	66.162	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	626	LYS	1	0.885	0.942	67.309	0.021	0.021	0.000	0.000	0.000	0.000
281	A	627	TRP	0	-0.018	-0.015	71.332	0.000	0.000	0.000	0.000	0.000	0.000
282	A	628	VAL	0	0.004	0.005	69.398	0.000	0.000	0.000	0.000	0.000	0.000
283	A	629	VAL	0	-0.052	-0.016	72.754	0.000	0.000	0.000	0.000	0.000	0.000
284	A	630	LEU	0	-0.014	0.001	69.574	0.000	0.000	0.000	0.000	0.000	0.000
285	A	631	GLY	0	0.020	0.006	72.344	0.000	0.000	0.000	0.000	0.000	0.000
286	A	632	ARG	1	0.872	0.935	69.788	0.016	0.016	0.000	0.000	0.000	0.000
287	A	633	THR	0	-0.002	-0.002	71.993	0.000	0.000	0.000	0.000	0.000	0.000
288	A	634	ARG	1	0.881	0.917	68.632	0.016	0.016	0.000	0.000	0.000	0.000
289	A	635	TRP	0	0.034	0.001	72.313	0.000	0.000	0.000	0.000	0.000	0.000
290	A	636	GLY	0	-0.007	-0.004	72.312	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	637	TYR	0	-0.043	-0.027	73.725	0.000	0.000	0.000	0.000	0.000	0.000
292	A	638	GLY	0	0.059	0.033	73.860	0.000	0.000	0.000	0.000	0.000	0.000
293	A	639	ASP	-1	-0.760	-0.876	75.404	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	640	GLY	0	0.013	0.012	76.360	0.000	0.000	0.000	0.000	0.000	0.000
295	A	641	LEU	0	-0.051	-0.034	73.429	0.000	0.000	0.000	0.000	0.000	0.000
296	A	642	GLY	0	0.004	0.006	77.044	0.000	0.000	0.000	0.000	0.000	0.000
297	A	643	GLY	0	-0.016	-0.005	79.106	0.000	0.000	0.000	0.000	0.000	0.000
298	A	644	LYS	1	0.854	0.940	76.467	0.010	0.010	0.000	0.000	0.000	0.000
299	A	645	GLU	-1	-0.769	-0.861	79.956	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	646	MET	0	-0.041	-0.023	74.848	0.000	0.000	0.000	0.000	0.000	0.000
301	A	647	PRO	0	0.011	0.010	72.359	0.000	0.000	0.000	0.000	0.000	0.000
302	A	648	PHE	0	0.051	0.024	74.712	0.000	0.000	0.000	0.000	0.000	0.000
303	A	649	TYR	0	0.025	0.016	69.648	0.000	0.000	0.000	0.000	0.000	0.000
304	A	650	GLU	-1	-0.821	-0.873	68.423	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	651	ASN	0	-0.023	-0.002	72.005	0.000	0.000	0.000	0.000	0.000	0.000
306	A	652	PHE	0	-0.085	-0.034	71.516	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	653	TYR	0	0.084	0.037	73.093	0.000	0.000	0.000	0.000	0.000	0.000
308	A	654	ALA	0	-0.039	-0.027	74.669	0.000	0.000	0.000	0.000	0.000	0.000
309	A	655	GLY	0	0.006	0.004	76.617	0.000	0.000	0.000	0.000	0.000	0.000
310	A	656	GLY	0	0.095	0.046	74.965	0.000	0.000	0.000	0.000	0.000	0.000
311	A	657	SER	0	-0.024	-0.038	71.283	0.000	0.000	0.000	0.000	0.000	0.000
312	A	658	SER	0	-0.025	-0.001	69.319	0.000	0.000	0.000	0.000	0.000	0.000
313	A	659	THR	0	-0.044	-0.019	70.977	0.000	0.000	0.000	0.000	0.000	0.000
314	A	660	VAL	0	0.014	0.022	74.011	0.000	0.000	0.000	0.000	0.000	0.000
315	A	661	ARG	1	0.906	0.948	72.512	0.017	0.017	0.000	0.000	0.000	0.000
316	A	662	GLY	0	-0.012	0.012	77.707	0.000	0.000	0.000	0.000	0.000	0.000
317	A	663	PHE	0	-0.055	-0.041	79.841	0.001	0.001	0.000	0.000	0.000	0.000
318	A	664	GLN	0	0.011	-0.007	78.427	0.000	0.000	0.000	0.000	0.000	0.000
319	A	665	SER	0	-0.010	-0.022	73.139	0.000	0.000	0.000	0.000	0.000	0.000
320	A	666	ASN	0	-0.016	-0.011	73.220	0.000	0.000	0.000	0.000	0.000	0.000
321	A	667	THR	0	0.025	0.036	77.153	0.001	0.001	0.000	0.000	0.000	0.000
322	A	668	ILE	0	-0.053	-0.029	79.930	0.000	0.000	0.000	0.000	0.000	0.000
323	A	669	GLY	0	0.021	0.018	80.751	0.000	0.000	0.000	0.000	0.000	0.000
324	A	670	PRO	0	-0.040	-0.014	82.080	0.000	0.000	0.000	0.000	0.000	0.000
325	A	671	LYS	1	0.835	0.927	83.387	0.011	0.011	0.000	0.000	0.000	0.000
326	A	672	ALA	0	0.017	0.025	84.154	0.000	0.000	0.000	0.000	0.000	0.000
327	A	673	ILE	0	-0.069	-0.039	85.973	0.000	0.000	0.000	0.000	0.000	0.000
328	A	674	TYR	0	0.043	0.003	83.609	0.000	0.000	0.000	0.000	0.000	0.000
329	A	675	PHE	0	-0.016	0.005	88.366	0.000	0.000	0.000	0.000	0.000	0.000
330	A	676	PRO	0	0.005	0.012	89.602	0.000	0.000	0.000	0.000	0.000	0.000
331	A	677	HIS	0	-0.027	-0.036	91.369	0.000	0.000	0.000	0.000	0.000	0.000
332	A	678	GLN	0	-0.045	-0.015	86.985	0.000	0.000	0.000	0.000	0.000	0.000
333	A	679	ALA	0	0.046	0.017	87.004	0.000	0.000	0.000	0.000	0.000	0.000
334	A	680	SER	0	-0.053	-0.019	87.588	0.000	0.000	0.000	0.000	0.000	0.000
335	A	696	ALA	0	0.029	0.000	96.067	0.000	0.000	0.000	0.000	0.000	0.000
336	A	697	LYS	1	0.872	0.926	97.995	0.007	0.007	0.000	0.000	0.000	0.000
337	A	698	ASP	-1	-0.929	-0.959	97.683	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	699	LEU	0	0.043	0.033	93.205	0.000	0.000	0.000	0.000	0.000	0.000
339	A	700	CYS	0	-0.076	-0.027	92.156	0.000	0.000	0.000	0.000	0.000	0.000
340	A	701	LYS	1	0.816	0.895	91.067	0.010	0.010	0.000	0.000	0.000	0.000
341	A	702	SER	0	-0.022	-0.024	86.238	0.000	0.000	0.000	0.000	0.000	0.000
342	A	703	ASP	-1	-0.881	-0.936	87.349	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	704	ASP	-1	-0.751	-0.848	82.725	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	705	ALA	0	-0.014	0.001	80.249	0.000	0.000	0.000	0.000	0.000	0.000
345	A	706	VAL	0	0.016	0.004	79.858	0.000	0.000	0.000	0.000	0.000	0.000
346	A	707	GLY	0	0.009	0.021	77.949	0.000	0.000	0.000	0.000	0.000	0.000
347	A	708	GLY	0	0.002	-0.020	78.075	0.000	0.000	0.000	0.000	0.000	0.000
348	A	709	ASN	0	0.032	0.009	77.324	0.000	0.000	0.000	0.000	0.000	0.000
349	A	710	ALA	0	0.011	0.017	77.335	0.000	0.000	0.000	0.000	0.000	0.000
350	A	711	MET	0	-0.035	0.001	72.867	0.000	0.000	0.000	0.000	0.000	0.000
351	A	712	ALA	0	-0.018	-0.007	76.986	0.000	0.000	0.000	0.000	0.000	0.000
352	A	713	VAL	0	0.001	-0.010	75.291	0.000	0.000	0.000	0.000	0.000	0.000
353	A	714	ALA	0	-0.002	0.005	76.035	0.000	0.000	0.000	0.000	0.000	0.000
354	A	715	SER	0	-0.050	-0.050	74.928	0.000	0.000	0.000	0.000	0.000	0.000
355	A	716	LEU	0	-0.012	0.016	75.770	0.000	0.000	0.000	0.000	0.000	0.000
356	A	717	GLU	-1	-0.804	-0.880	72.701	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	718	PHE	0	0.012	-0.004	75.659	0.000	0.000	0.000	0.000	0.000	0.000
358	A	719	ILE	0	-0.006	-0.003	70.372	0.000	0.000	0.000	0.000	0.000	0.000
359	A	720	THR	0	0.028	0.017	73.682	0.000	0.000	0.000	0.000	0.000	0.000
360	A	721	PRO	0	-0.010	-0.003	72.531	0.000	0.000	0.000	0.000	0.000	0.000
361	A	722	THR	0	0.004	-0.003	70.890	0.001	0.001	0.000	0.000	0.000	0.000
362	A	723	PRO	0	0.014	0.019	73.801	0.000	0.000	0.000	0.000	0.000	0.000
363	A	724	PHE	0	-0.023	-0.038	75.818	0.000	0.000	0.000	0.000	0.000	0.000
364	A	725	ILE	0	-0.018	0.012	69.715	0.000	0.000	0.000	0.000	0.000	0.000
365	A	726	SER	0	-0.002	0.008	72.303	0.000	0.000	0.000	0.000	0.000	0.000
366	A	727	ASP	-1	-0.842	-0.937	67.648	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	728	LYS	1	0.945	0.967	59.230	0.029	0.029	0.000	0.000	0.000	0.000
368	A	729	TYR	0	-0.016	-0.011	63.535	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	730	ALA	0	0.032	0.015	65.677	0.000	0.000	0.000	0.000	0.000	0.000
370	A	731	ASN	0	-0.055	-0.024	62.294	0.000	0.000	0.000	0.000	0.000	0.000
371	A	732	SER	0	-0.030	-0.011	63.204	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	733	VAL	0	-0.014	-0.011	64.226	0.000	0.000	0.000	0.000	0.000	0.000
373	A	734	ARG	1	0.867	0.933	66.902	0.021	0.021	0.000	0.000	0.000	0.000
374	A	735	THR	0	0.004	-0.002	69.553	0.000	0.000	0.000	0.000	0.000	0.000
375	A	736	SER	0	-0.040	-0.047	73.084	0.000	0.000	0.000	0.000	0.000	0.000
376	A	737	PHE	0	-0.016	-0.006	74.977	0.000	0.000	0.000	0.000	0.000	0.000
377	A	738	PHE	0	0.009	-0.008	76.347	0.000	0.000	0.000	0.000	0.000	0.000
378	A	739	TRP	0	-0.009	-0.017	78.636	0.000	0.000	0.000	0.000	0.000	0.000
379	A	740	ASP	-1	-0.755	-0.855	76.951	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	741	MET	0	-0.073	-0.044	79.420	0.001	0.001	0.000	0.000	0.000	0.000
381	A	742	GLY	0	0.044	0.013	79.495	0.000	0.000	0.000	0.000	0.000	0.000
382	A	743	THR	0	-0.041	-0.015	80.679	0.000	0.000	0.000	0.000	0.000	0.000
383	A	744	VAL	0	0.028	0.003	79.016	0.000	0.000	0.000	0.000	0.000	0.000
384	A	745	TRP	0	-0.029	-0.006	81.081	0.000	0.000	0.000	0.000	0.000	0.000
385	A	746	ASP	-1	-0.764	-0.888	81.860	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	747	THR	0	-0.046	-0.026	82.275	0.000	0.000	0.000	0.000	0.000	0.000
387	A	748	ASN	0	-0.060	-0.031	81.955	0.000	0.000	0.000	0.000	0.000	0.000
388	A	749	TRP	0	-0.044	-0.021	85.808	0.000	0.000	0.000	0.000	0.000	0.000
389	A	750	ASP	-1	-0.837	-0.930	88.201	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	751	SER	0	0.036	-0.014	91.521	0.000	0.000	0.000	0.000	0.000	0.000
391	A	752	SER	0	0.020	0.042	94.285	0.000	0.000	0.000	0.000	0.000	0.000
392	A	753	GLN	0	-0.082	-0.088	93.766	0.000	0.000	0.000	0.000	0.000	0.000
393	A	754	TYR	0	-0.128	0.043	94.225	0.000	0.000	0.000	0.000	0.000	0.000
394	A	755	SER	0	-0.031	-0.029	95.867	0.000	0.000	0.000	0.000	0.000	0.000
395	A	756	GLY	0	-0.052	-0.055	98.165	0.000	0.000	0.000	0.000	0.000	0.000
396	A	757	TYR	0	-0.001	0.008	93.394	0.000	0.000	0.000	0.000	0.000	0.000
397	A	758	PRO	0	0.008	-0.016	91.439	0.000	0.000	0.000	0.000	0.000	0.000
398	A	759	ASP	-1	-0.789	-0.873	91.299	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	760	TYR	0	0.007	-0.005	86.595	0.000	0.000	0.000	0.000	0.000	0.000
400	A	761	SER	0	-0.009	0.001	86.479	0.000	0.000	0.000	0.000	0.000	0.000
401	A	762	ASP	-1	-0.835	-0.890	87.733	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	763	PRO	0	-0.019	-0.009	84.870	0.000	0.000	0.000	0.000	0.000	0.000
403	A	764	SER	0	-0.084	-0.078	86.397	0.000	0.000	0.000	0.000	0.000	0.000
404	A	765	ASN	0	-0.016	-0.004	88.371	0.000	0.000	0.000	0.000	0.000	0.000
405	A	766	ILE	0	-0.002	0.009	84.517	0.000	0.000	0.000	0.000	0.000	0.000
406	A	767	ARG	1	0.800	0.910	83.668	0.012	0.012	0.000	0.000	0.000	0.000
407	A	768	MET	0	-0.029	-0.016	83.343	0.000	0.000	0.000	0.000	0.000	0.000
408	A	769	SER	0	-0.025	-0.029	80.760	0.000	0.000	0.000	0.000	0.000	0.000
409	A	770	ALA	0	0.010	0.009	82.463	0.000	0.000	0.000	0.000	0.000	0.000
410	A	771	GLY	0	0.010	0.003	80.529	0.000	0.000	0.000	0.000	0.000	0.000
411	A	772	ILE	0	-0.029	0.009	77.252	0.000	0.000	0.000	0.000	0.000	0.000
412	A	773	ALA	0	0.031	0.005	73.083	0.000	0.000	0.000	0.000	0.000	0.000
413	A	774	LEU	0	-0.009	0.001	71.914	0.000	0.000	0.000	0.000	0.000	0.000
414	A	775	GLN	0	-0.002	0.010	66.812	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	776	TRP	0	0.054	0.000	64.955	0.000	0.000	0.000	0.000	0.000	0.000
416	A	777	MET	0	0.005	0.018	58.690	0.000	0.000	0.000	0.000	0.000	0.000
417	A	778	SER	0	-0.030	-0.022	62.006	0.000	0.000	0.000	0.000	0.000	0.000
418	A	779	PRO	0	-0.004	-0.022	60.131	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	780	LEU	0	-0.017	0.002	59.406	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	781	GLY	0	0.025	0.030	59.251	0.000	0.000	0.000	0.000	0.000	0.000
421	A	782	PRO	0	-0.010	-0.008	59.062	0.001	0.001	0.000	0.000	0.000	0.000
422	A	783	LEU	0	0.000	0.019	62.237	0.000	0.000	0.000	0.000	0.000	0.000
423	A	784	VAL	0	0.000	-0.013	65.944	0.000	0.000	0.000	0.000	0.000	0.000
424	A	785	PHE	0	-0.016	0.001	68.772	0.000	0.000	0.000	0.000	0.000	0.000
425	A	786	SER	0	-0.004	0.007	72.504	0.000	0.000	0.000	0.000	0.000	0.000
426	A	787	TYR	0	0.007	-0.004	75.519	0.000	0.000	0.000	0.000	0.000	0.000
427	A	788	ALA	0	0.010	0.009	79.301	0.000	0.000	0.000	0.000	0.000	0.000
428	A	789	GLN	0	0.031	0.000	81.494	0.000	0.000	0.000	0.000	0.000	0.000
429	A	790	PRO	0	0.010	0.009	84.107	0.000	0.000	0.000	0.000	0.000	0.000
430	A	791	PHE	0	-0.059	-0.033	85.307	0.000	0.000	0.000	0.000	0.000	0.000
431	A	792	LYS	1	0.872	0.963	87.422	0.011	0.011	0.000	0.000	0.000	0.000
432	A	793	LYS	1	0.912	0.955	86.631	0.011	0.011	0.000	0.000	0.000	0.000
433	A	794	TYR	0	-0.061	-0.062	87.781	0.000	0.000	0.000	0.000	0.000	0.000
434	A	795	ASP	-1	-0.835	-0.919	89.574	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	796	GLY	0	0.075	0.039	88.698	0.000	0.000	0.000	0.000	0.000	0.000
436	A	797	ASP	-1	-0.789	-0.872	85.322	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	798	LYS	1	0.846	0.904	82.946	0.012	0.012	0.000	0.000	0.000	0.000
438	A	799	ALA	0	-0.036	-0.029	83.080	0.000	0.000	0.000	0.000	0.000	0.000
439	A	800	GLU	-1	-0.794	-0.904	76.994	-0.015	-0.015	0.000	0.000	0.000	0.000
440	A	801	GLN	0	-0.033	-0.012	79.830	0.000	0.000	0.000	0.000	0.000	0.000
441	A	802	PHE	0	-0.034	-0.015	74.762	0.000	0.000	0.000	0.000	0.000	0.000
442	A	803	GLN	0	-0.018	-0.014	74.489	0.000	0.000	0.000	0.000	0.000	0.000
443	A	804	PHE	0	0.006	-0.014	68.817	0.000	0.000	0.000	0.000	0.000	0.000
444	A	805	ASN	0	0.024	0.013	67.115	0.000	0.000	0.000	0.000	0.000	0.000
445	A	806	ILE	0	-0.026	-0.011	63.983	0.000	0.000	0.000	0.000	0.000	0.000
446	A	807	GLY	0	-0.032	-0.024	61.183	0.000	0.000	0.000	0.000	0.000	0.000
447	A	808	LYS	1	0.898	0.985	57.705	0.022	0.022	0.000	0.000	0.000	0.000

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