FMO DATABASE

FMODB ID: K2GN3

Calculation Name: 3BF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BF0

Chain ID: A

ChEMBL ID:

UniProt ID: P08395

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8020920.208195
FMO2-HF: Nuclear repulsion	7843711.216608
FMO2-HF: Total energy	-177208.991588
FMO2-MP2: Total energy	-177732.622093

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-96.703	-90.929	5.364	-4.695	-6.445	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.926

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	58	ALA	0	0.016	0.018	3.835	-2.657	-0.828	-0.019	-0.990	-0.820	-0.002
4	A	59	LEU	0	0.019	0.013	6.945	-0.312	-0.312	0.000	0.000	0.000	0.000
5	A	60	LEU	0	-0.029	-0.021	9.279	0.862	0.862	0.000	0.000	0.000	0.000
6	A	61	LEU	0	0.014	0.000	12.407	0.681	0.681	0.000	0.000	0.000	0.000
7	A	62	ASP	-1	-0.829	-0.895	15.589	-15.800	-15.800	0.000	0.000	0.000	0.000
8	A	63	ILE	0	-0.039	-0.016	17.939	0.411	0.411	0.000	0.000	0.000	0.000
9	A	64	SER	0	-0.006	-0.013	20.445	0.380	0.380	0.000	0.000	0.000	0.000
10	A	65	GLY	0	0.003	0.013	23.456	0.107	0.107	0.000	0.000	0.000	0.000
11	A	66	VAL	0	-0.008	-0.005	26.732	-0.115	-0.115	0.000	0.000	0.000	0.000
12	A	67	ILE	0	-0.034	-0.014	23.683	-0.345	-0.345	0.000	0.000	0.000	0.000
13	A	68	VAL	0	0.006	0.008	26.897	0.384	0.384	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.807	-0.884	27.535	-9.811	-9.811	0.000	0.000	0.000	0.000
15	A	70	LYS	1	0.836	0.889	28.241	8.195	8.195	0.000	0.000	0.000	0.000
16	A	71	PRO	0	0.006	0.026	26.402	0.350	0.350	0.000	0.000	0.000	0.000
17	A	92	LEU	0	0.010	0.010	22.470	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	93	GLN	0	-0.032	-0.027	23.996	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	94	GLU	-1	-0.885	-0.943	27.281	-9.119	-9.119	0.000	0.000	0.000	0.000
20	A	95	ASN	0	-0.026	-0.010	22.499	-0.708	-0.708	0.000	0.000	0.000	0.000
21	A	96	SER	0	0.021	-0.010	23.217	0.400	0.400	0.000	0.000	0.000	0.000
22	A	97	LEU	0	0.005	-0.001	22.633	-0.562	-0.562	0.000	0.000	0.000	0.000
23	A	98	PHE	0	0.035	0.000	22.617	-0.437	-0.437	0.000	0.000	0.000	0.000
24	A	99	ASP	-1	-0.832	-0.890	19.644	-13.127	-13.127	0.000	0.000	0.000	0.000
25	A	100	ILE	0	-0.012	0.012	18.185	-0.957	-0.957	0.000	0.000	0.000	0.000
26	A	101	VAL	0	0.014	0.012	17.509	-0.978	-0.978	0.000	0.000	0.000	0.000
27	A	102	ASN	0	0.018	-0.007	17.952	-0.709	-0.709	0.000	0.000	0.000	0.000
28	A	103	THR	0	-0.022	0.000	13.042	-0.993	-0.993	0.000	0.000	0.000	0.000
29	A	104	ILE	0	-0.001	-0.001	13.193	-1.528	-1.528	0.000	0.000	0.000	0.000
30	A	105	ARG	1	0.730	0.787	13.596	12.466	12.466	0.000	0.000	0.000	0.000
31	A	106	GLN	0	-0.002	0.012	10.883	0.557	0.557	0.000	0.000	0.000	0.000
32	A	107	ALA	0	-0.001	-0.009	9.479	-1.706	-1.706	0.000	0.000	0.000	0.000
33	A	108	LYS	1	0.842	0.911	9.324	16.065	16.065	0.000	0.000	0.000	0.000
34	A	109	ASP	-1	-0.853	-0.909	11.012	-21.199	-21.199	0.000	0.000	0.000	0.000
35	A	110	ASP	-1	-0.802	-0.863	6.522	-34.745	-34.745	0.000	0.000	0.000	0.000
36	A	111	ARG	1	0.910	0.934	4.606	42.659	42.887	-0.001	-0.015	-0.212	0.000
37	A	112	ASN	0	-0.143	-0.083	2.509	-15.810	-14.101	0.791	-0.880	-1.620	-0.003
38	A	113	ILE	0	0.047	0.054	2.354	-8.612	-8.000	3.721	-2.287	-2.047	-0.029
39	A	114	THR	0	-0.041	-0.035	2.526	-3.471	-2.403	0.870	-0.477	-1.462	-0.006
40	A	115	GLY	0	0.048	0.008	5.403	2.239	2.239	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.006	0.013	8.592	-0.680	-0.680	0.000	0.000	0.000	0.000
42	A	117	VAL	0	-0.026	-0.006	10.987	0.763	0.763	0.000	0.000	0.000	0.000
43	A	118	MET	0	-0.008	-0.005	13.355	0.198	0.198	0.000	0.000	0.000	0.000
44	A	119	ASP	-1	-0.833	-0.896	16.880	-13.725	-13.725	0.000	0.000	0.000	0.000
45	A	120	LEU	0	0.035	0.004	18.852	0.214	0.214	0.000	0.000	0.000	0.000
46	A	121	LYS	1	0.865	0.913	20.404	13.935	13.935	0.000	0.000	0.000	0.000
47	A	122	ASN	0	0.013	0.016	23.710	0.634	0.634	0.000	0.000	0.000	0.000
48	A	123	PHE	0	-0.020	0.016	23.545	0.113	0.113	0.000	0.000	0.000	0.000
49	A	124	ALA	0	-0.013	-0.022	25.576	0.175	0.175	0.000	0.000	0.000	0.000
50	A	125	GLY	0	-0.005	0.003	27.851	0.358	0.358	0.000	0.000	0.000	0.000
51	A	126	GLY	0	0.052	0.005	28.660	-0.187	-0.187	0.000	0.000	0.000	0.000
52	A	127	ASP	-1	-0.823	-0.882	29.644	-9.312	-9.312	0.000	0.000	0.000	0.000
53	A	128	GLN	0	0.032	-0.023	30.353	-0.371	-0.371	0.000	0.000	0.000	0.000
54	A	129	PRO	0	-0.028	-0.021	30.195	-0.287	-0.287	0.000	0.000	0.000	0.000
55	A	130	SER	0	0.008	-0.010	27.607	-0.368	-0.368	0.000	0.000	0.000	0.000
56	A	131	MET	0	-0.049	-0.014	25.705	-0.561	-0.561	0.000	0.000	0.000	0.000
57	A	132	GLN	0	0.003	0.015	25.298	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	133	TYR	0	-0.087	-0.051	25.054	-0.386	-0.386	0.000	0.000	0.000	0.000
59	A	134	ILE	0	0.043	0.004	20.204	-0.447	-0.447	0.000	0.000	0.000	0.000
60	A	135	GLY	0	0.044	0.013	20.876	-0.665	-0.665	0.000	0.000	0.000	0.000
61	A	136	LYS	1	0.732	0.852	21.569	10.750	10.750	0.000	0.000	0.000	0.000
62	A	137	ALA	0	0.061	0.037	18.475	-0.362	-0.362	0.000	0.000	0.000	0.000
63	A	138	LEU	0	0.019	0.007	16.075	-1.097	-1.097	0.000	0.000	0.000	0.000
64	A	139	LYS	1	0.922	0.945	17.601	11.939	11.939	0.000	0.000	0.000	0.000
65	A	140	GLU	-1	-0.760	-0.836	18.456	-14.608	-14.608	0.000	0.000	0.000	0.000
66	A	141	PHE	0	-0.026	-0.016	9.558	-0.928	-0.928	0.000	0.000	0.000	0.000
67	A	142	ARG	1	0.861	0.934	13.855	13.883	13.883	0.000	0.000	0.000	0.000
68	A	143	ASP	-1	-0.949	-0.971	15.604	-15.280	-15.280	0.000	0.000	0.000	0.000
69	A	144	SER	0	-0.146	-0.084	12.714	-0.484	-0.484	0.000	0.000	0.000	0.000
70	A	145	GLY	0	-0.015	-0.011	12.595	-1.306	-1.306	0.000	0.000	0.000	0.000
71	A	146	LYS	1	0.754	0.893	7.311	30.403	30.403	0.000	0.000	0.000	0.000
72	A	147	PRO	0	-0.014	0.009	9.240	1.960	1.960	0.000	0.000	0.000	0.000
73	A	148	VAL	0	0.029	0.013	11.628	-1.008	-1.008	0.000	0.000	0.000	0.000
74	A	149	TYR	0	-0.096	-0.088	11.545	1.915	1.915	0.000	0.000	0.000	0.000
75	A	150	ALA	0	0.015	0.020	15.692	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	151	VAL	0	-0.014	-0.004	16.933	0.170	0.170	0.000	0.000	0.000	0.000
77	A	152	GLY	0	0.062	0.026	19.651	0.052	0.052	0.000	0.000	0.000	0.000
78	A	153	GLU	-1	-0.898	-0.961	22.893	-11.403	-11.403	0.000	0.000	0.000	0.000
79	A	154	ASN	0	-0.003	-0.013	26.117	0.486	0.486	0.000	0.000	0.000	0.000
80	A	155	TYR	0	-0.027	-0.015	22.387	-0.450	-0.450	0.000	0.000	0.000	0.000
81	A	156	SER	0	0.073	0.036	28.039	0.284	0.284	0.000	0.000	0.000	0.000
82	A	157	GLN	0	0.119	0.034	29.378	-0.235	-0.235	0.000	0.000	0.000	0.000
83	A	158	GLY	0	0.020	0.023	29.626	-0.117	-0.117	0.000	0.000	0.000	0.000
84	A	159	GLN	0	0.012	-0.003	25.406	-0.233	-0.233	0.000	0.000	0.000	0.000
85	A	160	TYR	0	-0.029	-0.030	24.811	-0.435	-0.435	0.000	0.000	0.000	0.000
86	A	161	TYR	0	0.054	0.027	25.972	-0.351	-0.351	0.000	0.000	0.000	0.000
87	A	162	LEU	0	0.008	0.016	22.380	-0.278	-0.278	0.000	0.000	0.000	0.000
88	A	163	ALA	0	0.026	0.008	21.285	-0.516	-0.516	0.000	0.000	0.000	0.000
89	A	164	SER	0	-0.061	-0.032	21.648	-0.441	-0.441	0.000	0.000	0.000	0.000
90	A	165	PHE	0	0.013	0.016	21.022	0.154	0.154	0.000	0.000	0.000	0.000
91	A	166	ALA	0	-0.031	-0.002	18.067	-0.688	-0.688	0.000	0.000	0.000	0.000
92	A	167	ASN	0	-0.042	-0.032	16.246	0.225	0.225	0.000	0.000	0.000	0.000
93	A	168	LYS	1	0.904	0.970	17.629	16.439	16.439	0.000	0.000	0.000	0.000
94	A	169	ILE	0	0.002	0.006	18.798	-0.538	-0.538	0.000	0.000	0.000	0.000
95	A	170	TRP	0	0.015	-0.006	15.523	0.017	0.017	0.000	0.000	0.000	0.000
96	A	171	LEU	0	-0.012	0.011	21.796	0.011	0.011	0.000	0.000	0.000	0.000
97	A	172	SER	0	0.024	0.034	25.167	0.009	0.009	0.000	0.000	0.000	0.000
98	A	173	PRO	0	-0.005	-0.016	26.834	0.264	0.264	0.000	0.000	0.000	0.000
99	A	174	GLN	0	-0.046	-0.033	29.782	0.517	0.517	0.000	0.000	0.000	0.000
100	A	175	GLY	0	0.046	0.043	29.313	0.168	0.168	0.000	0.000	0.000	0.000
101	A	176	VAL	0	-0.017	-0.011	30.354	0.213	0.213	0.000	0.000	0.000	0.000
102	A	177	VAL	0	-0.015	-0.010	28.399	-0.346	-0.346	0.000	0.000	0.000	0.000
103	A	178	ASP	-1	-0.882	-0.940	31.062	-8.286	-8.286	0.000	0.000	0.000	0.000
104	A	179	LEU	0	-0.041	-0.010	31.450	-0.051	-0.051	0.000	0.000	0.000	0.000
105	A	180	HIS	0	-0.076	-0.061	35.183	0.197	0.197	0.000	0.000	0.000	0.000
106	A	181	GLY	0	-0.004	0.011	37.522	0.247	0.247	0.000	0.000	0.000	0.000
107	A	182	PHE	0	-0.057	-0.021	34.745	-0.167	-0.167	0.000	0.000	0.000	0.000
108	A	183	ALA	0	0.016	0.003	40.169	0.181	0.181	0.000	0.000	0.000	0.000
109	A	184	THR	0	0.022	0.015	42.521	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	185	ASN	0	-0.026	-0.034	45.029	0.195	0.195	0.000	0.000	0.000	0.000
111	A	186	GLY	0	0.018	0.020	46.943	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	187	LEU	0	-0.035	-0.004	49.669	0.085	0.085	0.000	0.000	0.000	0.000
113	A	188	TYR	0	-0.002	0.000	52.598	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	189	TYR	0	0.002	-0.020	52.827	0.003	0.003	0.000	0.000	0.000	0.000
115	A	190	LYS	1	0.863	0.952	59.018	4.785	4.785	0.000	0.000	0.000	0.000
116	A	191	SER	0	0.031	-0.023	62.254	0.092	0.092	0.000	0.000	0.000	0.000
117	A	192	LEU	0	-0.066	-0.027	59.174	0.072	0.072	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.034	0.009	60.220	0.060	0.060	0.000	0.000	0.000	0.000
119	A	194	ASP	-1	-0.812	-0.891	63.836	-4.599	-4.599	0.000	0.000	0.000	0.000
120	A	195	LYS	1	0.841	0.914	65.151	4.742	4.742	0.000	0.000	0.000	0.000
121	A	196	LEU	0	-0.030	-0.010	62.341	0.052	0.052	0.000	0.000	0.000	0.000
122	A	197	LYS	1	0.918	0.984	66.815	4.336	4.336	0.000	0.000	0.000	0.000
123	A	198	VAL	0	0.002	0.012	63.331	0.031	0.031	0.000	0.000	0.000	0.000
124	A	199	SER	0	-0.052	-0.030	66.703	0.021	0.021	0.000	0.000	0.000	0.000
125	A	200	THR	0	-0.015	-0.022	62.178	-0.092	-0.092	0.000	0.000	0.000	0.000
126	A	201	HIS	0	-0.004	0.000	63.900	0.050	0.050	0.000	0.000	0.000	0.000
127	A	202	VAL	0	0.009	0.005	60.673	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	203	PHE	0	0.023	0.026	61.434	0.068	0.068	0.000	0.000	0.000	0.000
129	A	204	ARG	1	0.883	0.923	57.113	5.204	5.204	0.000	0.000	0.000	0.000
130	A	205	VAL	0	0.019	0.018	58.951	0.087	0.087	0.000	0.000	0.000	0.000
131	A	206	GLY	0	0.070	0.013	56.688	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	207	THR	0	-0.060	-0.013	57.475	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	208	TYR	0	0.031	0.017	53.246	0.013	0.013	0.000	0.000	0.000	0.000
134	A	209	LYS	1	0.837	0.951	49.991	5.957	5.957	0.000	0.000	0.000	0.000
135	A	210	SER	0	0.025	0.007	51.423	0.099	0.099	0.000	0.000	0.000	0.000
136	A	211	ALA	0	0.026	0.017	50.523	0.049	0.049	0.000	0.000	0.000	0.000
137	A	212	VAL	0	0.018	0.013	52.407	0.021	0.021	0.000	0.000	0.000	0.000
138	A	213	GLU	-1	-0.808	-0.900	55.426	-5.442	-5.442	0.000	0.000	0.000	0.000
139	A	214	PRO	0	-0.007	0.011	53.160	0.098	0.098	0.000	0.000	0.000	0.000
140	A	215	PHE	0	0.033	0.013	55.143	0.054	0.054	0.000	0.000	0.000	0.000
141	A	216	ILE	0	-0.020	-0.013	59.298	0.096	0.096	0.000	0.000	0.000	0.000
142	A	217	ARG	1	0.775	0.887	58.701	5.241	5.241	0.000	0.000	0.000	0.000
143	A	218	ASP	-1	-0.811	-0.898	59.668	-5.014	-5.014	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.858	-0.909	57.053	-5.282	-5.282	0.000	0.000	0.000	0.000
145	A	220	MET	0	-0.034	0.001	50.126	0.049	0.049	0.000	0.000	0.000	0.000
146	A	221	SER	0	-0.037	-0.057	55.859	0.079	0.079	0.000	0.000	0.000	0.000
147	A	222	PRO	0	0.004	-0.017	56.615	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	223	ALA	0	0.053	0.027	56.552	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	224	ALA	0	0.009	0.006	53.323	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	225	ARG	1	0.986	0.987	52.023	5.626	5.626	0.000	0.000	0.000	0.000
151	A	226	GLU	-1	-0.944	-0.953	51.711	-5.665	-5.665	0.000	0.000	0.000	0.000
152	A	227	ALA	0	0.005	0.004	50.765	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	228	ASP	-1	-0.832	-0.930	47.715	-6.536	-6.536	0.000	0.000	0.000	0.000
154	A	229	SER	0	-0.085	-0.055	46.696	-0.165	-0.165	0.000	0.000	0.000	0.000
155	A	230	ARG	1	0.795	0.878	45.573	6.562	6.562	0.000	0.000	0.000	0.000
156	A	231	TRP	0	0.005	-0.011	41.379	-0.260	-0.260	0.000	0.000	0.000	0.000
157	A	232	ILE	0	-0.004	0.008	42.060	-0.224	-0.224	0.000	0.000	0.000	0.000
158	A	233	GLY	0	0.009	0.001	41.829	-0.175	-0.175	0.000	0.000	0.000	0.000
159	A	234	GLU	-1	-0.866	-0.906	41.327	-7.391	-7.391	0.000	0.000	0.000	0.000
160	A	235	LEU	0	0.003	0.001	37.516	-0.238	-0.238	0.000	0.000	0.000	0.000
161	A	236	TRP	0	0.030	0.036	35.306	-0.325	-0.325	0.000	0.000	0.000	0.000
162	A	237	GLN	0	0.007	-0.002	37.178	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	238	ASN	0	-0.040	-0.021	35.145	-0.196	-0.196	0.000	0.000	0.000	0.000
164	A	239	TYR	0	-0.004	-0.015	30.737	-0.354	-0.354	0.000	0.000	0.000	0.000
165	A	240	LEU	0	-0.014	-0.006	32.610	-0.314	-0.314	0.000	0.000	0.000	0.000
166	A	241	ASN	0	0.039	0.018	33.383	-0.160	-0.160	0.000	0.000	0.000	0.000
167	A	242	THR	0	-0.058	-0.023	28.339	-0.213	-0.213	0.000	0.000	0.000	0.000
168	A	243	VAL	0	0.009	0.004	28.776	-0.378	-0.378	0.000	0.000	0.000	0.000
169	A	244	ALA	0	0.011	-0.004	29.358	-0.189	-0.189	0.000	0.000	0.000	0.000
170	A	245	ALA	0	-0.048	-0.016	29.856	-0.242	-0.242	0.000	0.000	0.000	0.000
171	A	246	ASN	0	-0.051	-0.040	25.378	-0.352	-0.352	0.000	0.000	0.000	0.000
172	A	247	ARG	1	0.789	0.862	23.664	11.450	11.450	0.000	0.000	0.000	0.000
173	A	248	GLN	0	-0.111	-0.047	27.044	0.091	0.091	0.000	0.000	0.000	0.000
174	A	249	ILE	0	-0.044	-0.008	29.723	0.239	0.239	0.000	0.000	0.000	0.000
175	A	250	PRO	0	0.036	0.001	32.837	0.001	0.001	0.000	0.000	0.000	0.000
176	A	251	ALA	0	0.060	0.019	35.603	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	252	GLU	-1	-0.944	-0.969	36.609	-7.364	-7.364	0.000	0.000	0.000	0.000
178	A	253	GLN	0	-0.004	0.001	34.761	-0.156	-0.156	0.000	0.000	0.000	0.000
179	A	254	VAL	0	-0.040	-0.010	32.248	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	255	PHE	0	0.001	-0.018	34.540	0.018	0.018	0.000	0.000	0.000	0.000
181	A	256	PRO	0	0.015	0.033	37.575	0.118	0.118	0.000	0.000	0.000	0.000
182	A	257	GLY	0	0.017	0.017	40.950	0.232	0.232	0.000	0.000	0.000	0.000
183	A	258	ALA	0	0.008	-0.012	42.647	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	259	GLN	0	-0.013	-0.021	44.241	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	260	GLY	0	0.050	0.023	43.323	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	261	LEU	0	0.001	0.009	37.852	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	262	LEU	0	0.023	0.005	41.372	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	263	GLU	-1	-0.894	-0.937	44.123	-6.572	-6.572	0.000	0.000	0.000	0.000
189	A	264	GLY	0	-0.059	-0.029	40.647	0.005	0.005	0.000	0.000	0.000	0.000
190	A	265	LEU	0	0.056	0.017	37.828	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	266	THR	0	-0.030	-0.014	41.021	0.040	0.040	0.000	0.000	0.000	0.000
192	A	267	LYS	1	0.882	0.944	41.989	7.157	7.157	0.000	0.000	0.000	0.000
193	A	268	THR	0	0.014	0.017	37.798	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	269	GLY	0	-0.040	-0.022	39.898	-0.120	-0.120	0.000	0.000	0.000	0.000
195	A	270	GLY	0	-0.040	-0.022	40.846	0.037	0.037	0.000	0.000	0.000	0.000
196	A	271	ASP	-1	-0.812	-0.877	34.685	-8.970	-8.970	0.000	0.000	0.000	0.000
197	A	272	THR	0	0.037	-0.016	33.796	0.034	0.034	0.000	0.000	0.000	0.000
198	A	273	ALA	0	0.015	0.024	30.431	-0.164	-0.164	0.000	0.000	0.000	0.000
199	A	274	LYS	1	0.819	0.892	31.511	8.287	8.287	0.000	0.000	0.000	0.000
200	A	275	TYR	0	0.043	0.028	33.793	0.043	0.043	0.000	0.000	0.000	0.000
201	A	276	ALA	0	0.016	0.013	30.137	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	277	LEU	0	-0.046	-0.022	27.689	-0.210	-0.210	0.000	0.000	0.000	0.000
203	A	278	GLU	-1	-0.949	-0.991	30.519	-8.606	-8.606	0.000	0.000	0.000	0.000
204	A	279	ASN	0	-0.090	-0.050	33.399	0.207	0.207	0.000	0.000	0.000	0.000
205	A	280	LYS	1	0.887	0.959	29.216	9.426	9.426	0.000	0.000	0.000	0.000
206	A	281	LEU	0	0.046	0.035	28.654	-0.321	-0.321	0.000	0.000	0.000	0.000
207	A	282	VAL	0	0.012	0.022	25.260	-0.376	-0.376	0.000	0.000	0.000	0.000
208	A	283	ASP	-1	-0.798	-0.865	22.458	-12.706	-12.706	0.000	0.000	0.000	0.000
209	A	284	ALA	0	-0.054	-0.036	22.364	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	285	LEU	0	-0.014	0.005	24.321	-0.140	-0.140	0.000	0.000	0.000	0.000
211	A	286	ALA	0	-0.055	-0.026	22.521	-0.159	-0.159	0.000	0.000	0.000	0.000
212	A	287	SER	0	0.044	0.007	24.296	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	288	SER	0	0.067	0.030	21.607	-0.723	-0.723	0.000	0.000	0.000	0.000
214	A	289	ALA	0	0.006	-0.003	19.964	-0.716	-0.716	0.000	0.000	0.000	0.000
215	A	290	GLU	-1	-0.907	-0.959	19.879	-12.531	-12.531	0.000	0.000	0.000	0.000
216	A	291	ILE	0	0.007	0.009	17.095	-0.731	-0.731	0.000	0.000	0.000	0.000
217	A	292	GLU	-1	-0.906	-0.948	15.469	-17.107	-17.107	0.000	0.000	0.000	0.000
218	A	293	LYS	1	0.955	0.977	14.579	14.118	14.118	0.000	0.000	0.000	0.000
219	A	294	ALA	0	-0.013	0.001	14.658	-1.314	-1.314	0.000	0.000	0.000	0.000
220	A	295	LEU	0	0.037	0.025	12.206	-1.198	-1.198	0.000	0.000	0.000	0.000
221	A	296	THR	0	-0.081	-0.057	10.449	-2.000	-2.000	0.000	0.000	0.000	0.000
222	A	297	LYS	1	0.852	0.928	10.320	16.731	16.731	0.000	0.000	0.000	0.000
223	A	298	GLU	-1	-0.829	-0.869	9.214	-26.484	-26.484	0.000	0.000	0.000	0.000
224	A	299	PHE	0	-0.032	-0.008	5.926	-3.078	-3.078	0.000	0.000	0.000	0.000
225	A	300	GLY	0	-0.007	0.004	5.619	-3.962	-3.962	0.000	0.000	0.000	0.000
226	A	301	TRP	0	-0.016	-0.019	7.635	0.961	0.961	0.000	0.000	0.000	0.000
227	A	302	SER	0	-0.038	-0.056	8.378	-2.032	-2.032	0.000	0.000	0.000	0.000
228	A	303	LYS	1	0.894	0.925	9.599	20.143	20.143	0.000	0.000	0.000	0.000
229	A	304	THR	0	-0.017	-0.006	10.278	1.108	1.108	0.000	0.000	0.000	0.000
230	A	305	ASP	-1	-0.784	-0.853	9.580	-21.260	-21.260	0.000	0.000	0.000	0.000
231	A	306	LYS	1	0.839	0.928	12.917	16.187	16.187	0.000	0.000	0.000	0.000
232	A	307	ASN	0	0.092	0.043	12.462	0.412	0.412	0.000	0.000	0.000	0.000
233	A	308	TYR	0	0.042	0.010	9.239	-1.544	-1.544	0.000	0.000	0.000	0.000
234	A	309	ARG	1	0.863	0.941	3.789	33.049	33.377	0.002	-0.046	-0.284	0.000
235	A	310	ALA	0	0.019	0.003	6.895	-1.593	-1.593	0.000	0.000	0.000	0.000
236	A	311	ILE	0	-0.011	0.025	6.870	0.698	0.698	0.000	0.000	0.000	0.000
237	A	312	SER	0	0.022	-0.012	8.654	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	313	TYR	0	0.015	-0.014	12.209	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	314	TYR	0	-0.035	-0.041	13.907	0.327	0.327	0.000	0.000	0.000	0.000
240	A	315	ASP	-1	-0.925	-0.952	11.884	-16.348	-16.348	0.000	0.000	0.000	0.000
241	A	316	TYR	0	-0.131	-0.080	7.341	-0.348	-0.348	0.000	0.000	0.000	0.000
242	A	317	ALA	0	0.003	0.000	11.384	0.941	0.941	0.000	0.000	0.000	0.000
243	A	318	LEU	0	0.006	0.015	12.637	-1.236	-1.236	0.000	0.000	0.000	0.000
244	A	319	LYS	1	0.895	0.929	12.753	19.468	19.468	0.000	0.000	0.000	0.000
245	A	320	THR	0	0.023	0.011	16.109	0.247	0.247	0.000	0.000	0.000	0.000
246	A	321	PRO	0	-0.015	-0.012	19.907	-0.071	-0.071	0.000	0.000	0.000	0.000
247	A	322	ALA	0	-0.015	-0.008	21.288	0.379	0.379	0.000	0.000	0.000	0.000
248	A	323	ASP	-1	-0.887	-0.934	23.800	-10.532	-10.532	0.000	0.000	0.000	0.000
249	A	324	THR	0	-0.089	-0.043	27.076	0.092	0.092	0.000	0.000	0.000	0.000
250	A	325	GLY	0	-0.024	-0.021	28.965	0.153	0.153	0.000	0.000	0.000	0.000
251	A	326	ASP	-1	-0.883	-0.937	31.974	-8.148	-8.148	0.000	0.000	0.000	0.000
252	A	327	SER	0	-0.020	-0.003	31.555	-0.229	-0.229	0.000	0.000	0.000	0.000
253	A	328	ILE	0	-0.006	-0.002	31.462	0.290	0.290	0.000	0.000	0.000	0.000
254	A	329	GLY	0	0.023	0.022	31.686	-0.254	-0.254	0.000	0.000	0.000	0.000
255	A	330	VAL	0	-0.019	-0.021	29.480	0.161	0.161	0.000	0.000	0.000	0.000
256	A	331	VAL	0	-0.011	-0.012	32.704	0.009	0.009	0.000	0.000	0.000	0.000
257	A	332	PHE	0	0.020	0.009	28.802	0.078	0.078	0.000	0.000	0.000	0.000
258	A	333	ALA	0	-0.022	-0.006	34.815	0.190	0.190	0.000	0.000	0.000	0.000
259	A	334	ASN	0	0.014	-0.010	33.203	0.057	0.057	0.000	0.000	0.000	0.000
260	A	335	GLY	0	0.089	0.048	36.216	0.020	0.020	0.000	0.000	0.000	0.000
261	A	336	ALA	0	-0.025	-0.007	38.902	0.089	0.089	0.000	0.000	0.000	0.000
262	A	337	ILE	0	-0.014	-0.016	42.488	-0.065	-0.065	0.000	0.000	0.000	0.000
263	A	338	MET	0	-0.012	-0.018	44.438	0.238	0.238	0.000	0.000	0.000	0.000
264	A	339	ASP	-1	-0.791	-0.876	46.443	-6.006	-6.006	0.000	0.000	0.000	0.000
265	A	340	GLY	0	-0.022	0.013	48.098	0.019	0.019	0.000	0.000	0.000	0.000
266	A	341	GLU	-1	-0.912	-0.959	43.758	-6.720	-6.720	0.000	0.000	0.000	0.000
267	A	342	GLU	-1	-0.894	-0.951	36.522	-7.989	-7.989	0.000	0.000	0.000	0.000
268	A	343	THR	0	0.022	0.033	41.336	0.004	0.004	0.000	0.000	0.000	0.000
269	A	344	GLN	0	-0.077	-0.061	40.044	-0.071	-0.071	0.000	0.000	0.000	0.000
270	A	345	GLY	0	0.068	0.050	37.450	-0.160	-0.160	0.000	0.000	0.000	0.000
271	A	346	ASN	0	-0.093	-0.050	38.241	0.040	0.040	0.000	0.000	0.000	0.000
272	A	347	VAL	0	0.055	0.034	38.781	-0.116	-0.116	0.000	0.000	0.000	0.000
273	A	348	GLY	0	0.050	0.033	40.957	0.183	0.183	0.000	0.000	0.000	0.000
274	A	349	GLY	0	0.009	-0.010	43.290	-0.091	-0.091	0.000	0.000	0.000	0.000
275	A	350	ASP	-1	-0.838	-0.922	45.249	-6.261	-6.261	0.000	0.000	0.000	0.000
276	A	351	THR	0	0.025	0.012	39.613	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	352	THR	0	-0.051	-0.034	39.624	-0.206	-0.206	0.000	0.000	0.000	0.000
278	A	353	ALA	0	0.014	0.004	41.389	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	354	ALA	0	-0.006	-0.003	42.827	0.006	0.006	0.000	0.000	0.000	0.000
280	A	355	GLN	0	0.009	0.009	37.128	-0.152	-0.152	0.000	0.000	0.000	0.000
281	A	356	ILE	0	-0.006	-0.001	39.306	-0.125	-0.125	0.000	0.000	0.000	0.000
282	A	357	ARG	1	0.907	0.971	41.110	6.356	6.356	0.000	0.000	0.000	0.000
283	A	358	ASP	-1	-0.885	-0.951	38.814	-7.583	-7.583	0.000	0.000	0.000	0.000
284	A	359	ALA	0	0.046	0.036	37.921	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	360	ARG	1	0.785	0.865	39.317	6.484	6.484	0.000	0.000	0.000	0.000
286	A	361	LEU	0	-0.082	-0.045	42.391	0.174	0.174	0.000	0.000	0.000	0.000
287	A	362	ASP	-1	-0.781	-0.873	37.017	-7.969	-7.969	0.000	0.000	0.000	0.000
288	A	363	PRO	0	-0.048	-0.026	40.101	-0.064	-0.064	0.000	0.000	0.000	0.000
289	A	364	LYS	1	0.965	0.969	34.782	8.406	8.406	0.000	0.000	0.000	0.000
290	A	365	VAL	0	-0.013	0.030	35.315	-0.218	-0.218	0.000	0.000	0.000	0.000
291	A	366	LYS	1	0.772	0.882	36.120	8.353	8.353	0.000	0.000	0.000	0.000
292	A	367	ALA	0	-0.003	-0.004	36.147	0.174	0.174	0.000	0.000	0.000	0.000
293	A	368	ILE	0	-0.015	-0.012	36.341	-0.147	-0.147	0.000	0.000	0.000	0.000
294	A	369	VAL	0	0.010	0.011	32.559	0.096	0.096	0.000	0.000	0.000	0.000
295	A	370	LEU	0	-0.002	0.005	35.087	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	371	ARG	1	0.813	0.874	30.193	9.528	9.528	0.000	0.000	0.000	0.000
297	A	372	VAL	0	-0.033	-0.017	34.407	0.056	0.056	0.000	0.000	0.000	0.000
298	A	373	ASN	0	0.041	0.013	33.115	0.096	0.096	0.000	0.000	0.000	0.000
299	A	374	SER	0	0.035	0.007	36.567	0.096	0.096	0.000	0.000	0.000	0.000
300	A	375	PRO	0	0.009	-0.004	40.003	0.049	0.049	0.000	0.000	0.000	0.000
301	A	376	GLY	0	-0.028	-0.009	42.996	0.192	0.192	0.000	0.000	0.000	0.000
302	A	377	GLY	0	0.009	0.012	44.971	-0.084	-0.084	0.000	0.000	0.000	0.000
303	A	378	SER	0	-0.013	-0.041	47.641	0.135	0.135	0.000	0.000	0.000	0.000
304	A	379	VAL	0	0.043	0.022	49.427	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	380	THR	0	-0.051	-0.039	51.648	0.005	0.005	0.000	0.000	0.000	0.000
306	A	381	ALA	0	0.054	0.026	47.648	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	382	SER	0	-0.058	-0.035	47.098	-0.157	-0.157	0.000	0.000	0.000	0.000
308	A	383	GLU	-1	-0.741	-0.836	47.750	-5.911	-5.911	0.000	0.000	0.000	0.000
309	A	384	VAL	0	0.011	0.028	48.314	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	385	ILE	0	0.019	0.012	42.906	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	386	ARG	1	0.860	0.908	45.637	5.972	5.972	0.000	0.000	0.000	0.000
312	A	387	ALA	0	-0.035	-0.022	47.333	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	388	GLU	-1	-0.738	-0.855	45.133	-6.480	-6.480	0.000	0.000	0.000	0.000
314	A	389	LEU	0	0.001	0.010	41.003	-0.077	-0.077	0.000	0.000	0.000	0.000
315	A	390	ALA	0	-0.021	-0.019	44.959	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	391	ALA	0	-0.026	-0.001	47.896	0.034	0.034	0.000	0.000	0.000	0.000
317	A	392	ALA	0	0.010	-0.006	43.090	0.022	0.022	0.000	0.000	0.000	0.000
318	A	393	ARG	1	0.892	0.946	45.176	6.602	6.602	0.000	0.000	0.000	0.000
319	A	394	ALA	0	-0.064	-0.026	46.008	0.031	0.031	0.000	0.000	0.000	0.000
320	A	395	ALA	0	-0.066	-0.032	46.691	0.085	0.085	0.000	0.000	0.000	0.000
321	A	396	GLY	0	-0.012	-0.003	46.243	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	397	LYS	1	0.759	0.881	40.256	7.324	7.324	0.000	0.000	0.000	0.000
323	A	398	PRO	0	-0.029	-0.013	39.695	0.076	0.076	0.000	0.000	0.000	0.000
324	A	399	VAL	0	0.022	0.017	39.787	-0.165	-0.165	0.000	0.000	0.000	0.000
325	A	400	VAL	0	-0.038	-0.029	36.243	0.143	0.143	0.000	0.000	0.000	0.000
326	A	401	VAL	0	0.018	0.026	37.025	-0.128	-0.128	0.000	0.000	0.000	0.000
327	A	402	SER	0	-0.008	0.001	32.637	-0.155	-0.155	0.000	0.000	0.000	0.000
328	A	403	MET	0	-0.027	-0.024	34.997	0.005	0.005	0.000	0.000	0.000	0.000
329	A	404	GLY	0	-0.002	-0.008	32.886	-0.192	-0.192	0.000	0.000	0.000	0.000
330	A	405	GLY	0	0.026	0.025	33.421	-0.126	-0.126	0.000	0.000	0.000	0.000
331	A	406	MET	0	-0.041	-0.027	35.316	0.225	0.225	0.000	0.000	0.000	0.000
332	A	407	ALA	0	0.050	0.032	38.441	-0.092	-0.092	0.000	0.000	0.000	0.000
333	A	408	ALA	0	0.031	0.040	40.876	0.113	0.113	0.000	0.000	0.000	0.000
334	A	409	SER	0	0.032	0.022	44.334	0.059	0.059	0.000	0.000	0.000	0.000
335	A	410	GLY	0	0.003	-0.004	46.945	0.016	0.016	0.000	0.000	0.000	0.000
336	A	411	GLY	0	0.046	0.014	42.705	-0.052	-0.052	0.000	0.000	0.000	0.000
337	A	412	TYR	0	-0.019	-0.029	42.864	-0.055	-0.055	0.000	0.000	0.000	0.000
338	A	413	TRP	0	-0.027	-0.028	44.990	0.043	0.043	0.000	0.000	0.000	0.000
339	A	414	ILE	0	-0.023	-0.021	41.244	0.058	0.058	0.000	0.000	0.000	0.000
340	A	415	SER	0	-0.026	-0.019	41.914	-0.162	-0.162	0.000	0.000	0.000	0.000
341	A	416	THR	0	-0.041	-0.026	43.480	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	417	PRO	0	-0.025	-0.002	45.150	0.062	0.062	0.000	0.000	0.000	0.000
343	A	418	ALA	0	0.012	0.033	41.652	0.010	0.010	0.000	0.000	0.000	0.000
344	A	419	ASN	0	-0.045	-0.031	42.121	0.107	0.107	0.000	0.000	0.000	0.000
345	A	420	TYR	0	0.014	-0.009	37.859	0.114	0.114	0.000	0.000	0.000	0.000
346	A	421	ILE	0	0.016	0.004	39.844	-0.128	-0.128	0.000	0.000	0.000	0.000
347	A	422	VAL	0	-0.001	0.008	34.550	0.064	0.064	0.000	0.000	0.000	0.000
348	A	423	ALA	0	0.023	0.013	36.451	-0.050	-0.050	0.000	0.000	0.000	0.000
349	A	424	ASN	0	0.086	0.039	31.577	0.153	0.153	0.000	0.000	0.000	0.000
350	A	425	PRO	0	0.023	0.000	34.263	0.241	0.241	0.000	0.000	0.000	0.000
351	A	426	SER	0	0.017	0.000	34.604	0.253	0.253	0.000	0.000	0.000	0.000
352	A	427	THR	0	-0.040	-0.011	36.162	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	428	LEU	0	0.026	0.038	37.612	0.150	0.150	0.000	0.000	0.000	0.000
354	A	429	THR	0	-0.006	-0.040	40.907	0.004	0.004	0.000	0.000	0.000	0.000
355	A	430	GLY	0	0.033	0.020	43.175	0.104	0.104	0.000	0.000	0.000	0.000
356	A	431	SER	0	0.002	0.000	46.838	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	432	ILE	0	-0.010	0.008	49.074	0.018	0.018	0.000	0.000	0.000	0.000
358	A	433	GLY	0	0.050	0.006	51.382	0.103	0.103	0.000	0.000	0.000	0.000
359	A	434	ILE	0	-0.056	-0.019	53.293	-0.099	-0.099	0.000	0.000	0.000	0.000
360	A	435	PHE	0	-0.002	-0.023	51.641	0.064	0.064	0.000	0.000	0.000	0.000
361	A	436	GLY	0	0.034	0.030	56.329	-0.069	-0.069	0.000	0.000	0.000	0.000
362	A	437	VAL	0	-0.031	-0.020	57.325	0.058	0.058	0.000	0.000	0.000	0.000
363	A	438	ILE	0	-0.001	-0.001	59.628	-0.031	-0.031	0.000	0.000	0.000	0.000
364	A	439	THR	0	-0.010	-0.003	60.953	0.011	0.011	0.000	0.000	0.000	0.000
365	A	440	THR	0	-0.043	-0.037	63.239	-0.050	-0.050	0.000	0.000	0.000	0.000
366	A	441	VAL	0	0.009	-0.015	64.624	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	442	GLU	-1	-0.755	-0.835	67.660	-4.415	-4.415	0.000	0.000	0.000	0.000
368	A	443	ASN	0	0.020	-0.001	71.366	0.103	0.103	0.000	0.000	0.000	0.000
369	A	444	SER	0	-0.046	-0.030	67.955	0.024	0.024	0.000	0.000	0.000	0.000
370	A	445	LEU	0	-0.035	-0.024	68.277	0.008	0.008	0.000	0.000	0.000	0.000
371	A	446	ASP	-1	-0.847	-0.903	71.390	-4.013	-4.013	0.000	0.000	0.000	0.000
372	A	447	SER	0	-0.080	-0.036	72.330	0.038	0.038	0.000	0.000	0.000	0.000
373	A	448	ILE	0	-0.077	-0.034	69.525	0.016	0.016	0.000	0.000	0.000	0.000
374	A	449	GLY	0	-0.023	-0.006	73.749	0.012	0.012	0.000	0.000	0.000	0.000
375	A	450	VAL	0	-0.063	-0.022	71.467	0.016	0.016	0.000	0.000	0.000	0.000
376	A	451	HIS	0	-0.027	-0.032	74.331	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	452	THR	0	-0.036	-0.031	71.912	-0.019	-0.019	0.000	0.000	0.000	0.000
378	A	453	ASP	-1	-0.882	-0.955	75.300	-3.859	-3.859	0.000	0.000	0.000	0.000
379	A	454	GLY	0	-0.065	-0.025	76.580	-0.049	-0.049	0.000	0.000	0.000	0.000
380	A	455	VAL	0	-0.012	0.008	77.975	0.042	0.042	0.000	0.000	0.000	0.000
381	A	456	SER	0	0.007	-0.001	76.020	-0.039	-0.039	0.000	0.000	0.000	0.000
382	A	457	THR	0	-0.009	-0.005	76.826	0.034	0.034	0.000	0.000	0.000	0.000
383	A	458	SER	0	0.014	-0.007	75.230	0.019	0.019	0.000	0.000	0.000	0.000
384	A	459	PRO	0	0.084	0.057	75.336	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	460	LEU	0	-0.011	-0.021	71.198	-0.050	-0.050	0.000	0.000	0.000	0.000
386	A	461	ALA	0	-0.057	-0.027	70.620	-0.062	-0.062	0.000	0.000	0.000	0.000
387	A	462	ASP	-1	-0.862	-0.885	71.178	-4.233	-4.233	0.000	0.000	0.000	0.000
388	A	463	VAL	0	-0.016	-0.009	66.240	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	464	SER	0	0.012	-0.003	66.203	-0.082	-0.082	0.000	0.000	0.000	0.000
390	A	465	ILE	0	0.037	0.017	61.706	0.029	0.029	0.000	0.000	0.000	0.000
391	A	466	THR	0	-0.001	-0.013	65.593	0.012	0.012	0.000	0.000	0.000	0.000
392	A	467	ARG	1	0.829	0.904	68.795	4.222	4.222	0.000	0.000	0.000	0.000
393	A	468	ALA	0	0.042	0.021	69.971	-0.052	-0.052	0.000	0.000	0.000	0.000
394	A	469	LEU	0	0.003	0.007	66.670	0.002	0.002	0.000	0.000	0.000	0.000
395	A	470	PRO	0	0.044	0.026	70.423	0.034	0.034	0.000	0.000	0.000	0.000
396	A	471	PRO	0	0.033	0.015	72.191	-0.057	-0.057	0.000	0.000	0.000	0.000
397	A	472	GLU	-1	-0.869	-0.955	73.175	-4.127	-4.127	0.000	0.000	0.000	0.000
398	A	473	ALA	0	0.028	0.003	69.006	-0.046	-0.046	0.000	0.000	0.000	0.000
399	A	474	GLN	0	-0.036	-0.024	68.512	-0.075	-0.075	0.000	0.000	0.000	0.000
400	A	475	LEU	0	-0.015	-0.003	68.551	-0.062	-0.062	0.000	0.000	0.000	0.000
401	A	476	MET	0	-0.021	-0.002	68.335	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	477	MET	0	-0.028	-0.005	64.446	-0.073	-0.073	0.000	0.000	0.000	0.000
403	A	478	GLN	0	0.020	-0.016	64.278	-0.114	-0.114	0.000	0.000	0.000	0.000
404	A	479	LEU	0	-0.001	0.010	65.234	-0.054	-0.054	0.000	0.000	0.000	0.000
405	A	480	SER	0	0.007	-0.003	61.602	-0.056	-0.056	0.000	0.000	0.000	0.000
406	A	481	ILE	0	-0.060	-0.031	59.446	-0.100	-0.100	0.000	0.000	0.000	0.000
407	A	482	GLU	-1	-0.843	-0.904	60.688	-4.754	-4.754	0.000	0.000	0.000	0.000
408	A	483	ASN	0	-0.048	-0.018	62.378	-0.023	-0.023	0.000	0.000	0.000	0.000
409	A	484	GLY	0	0.028	0.000	58.522	-0.058	-0.058	0.000	0.000	0.000	0.000
410	A	485	TYR	0	-0.034	-0.041	56.431	-0.147	-0.147	0.000	0.000	0.000	0.000
411	A	486	LYS	1	0.962	0.979	57.770	4.807	4.807	0.000	0.000	0.000	0.000
412	A	487	ARG	1	0.813	0.908	54.731	5.520	5.520	0.000	0.000	0.000	0.000
413	A	488	PHE	0	-0.008	0.004	49.376	-0.080	-0.080	0.000	0.000	0.000	0.000
414	A	489	ILE	0	0.038	0.003	54.019	-0.082	-0.082	0.000	0.000	0.000	0.000
415	A	490	THR	0	-0.054	-0.027	55.802	0.009	0.009	0.000	0.000	0.000	0.000
416	A	491	LEU	0	-0.009	-0.004	51.880	-0.029	-0.029	0.000	0.000	0.000	0.000
417	A	492	VAL	0	0.002	0.008	50.113	-0.099	-0.099	0.000	0.000	0.000	0.000
418	A	493	ALA	0	-0.059	-0.031	52.139	-0.069	-0.069	0.000	0.000	0.000	0.000
419	A	494	ASP	-1	-0.899	-0.962	54.319	-5.525	-5.525	0.000	0.000	0.000	0.000
420	A	495	ALA	0	-0.069	-0.024	49.122	-0.042	-0.042	0.000	0.000	0.000	0.000
421	A	496	ARG	1	0.733	0.825	44.787	6.605	6.605	0.000	0.000	0.000	0.000
422	A	497	HIS	0	-0.034	0.001	49.509	0.111	0.111	0.000	0.000	0.000	0.000
423	A	498	SER	0	0.019	0.009	53.474	0.080	0.080	0.000	0.000	0.000	0.000
424	A	499	THR	0	0.031	0.005	55.671	0.038	0.038	0.000	0.000	0.000	0.000
425	A	500	PRO	0	0.077	0.017	58.132	-0.046	-0.046	0.000	0.000	0.000	0.000
426	A	501	GLU	-1	-0.927	-0.965	59.067	-4.904	-4.904	0.000	0.000	0.000	0.000
427	A	502	GLN	0	-0.065	-0.029	57.227	-0.041	-0.041	0.000	0.000	0.000	0.000
428	A	503	ILE	0	0.049	0.024	52.823	-0.074	-0.074	0.000	0.000	0.000	0.000
429	A	504	ASP	-1	-0.774	-0.857	55.461	-5.303	-5.303	0.000	0.000	0.000	0.000
430	A	505	LYS	1	0.848	0.928	57.085	5.246	5.246	0.000	0.000	0.000	0.000
431	A	506	ILE	0	-0.032	-0.005	51.206	-0.036	-0.036	0.000	0.000	0.000	0.000
432	A	507	ALA	0	-0.025	0.011	52.246	-0.136	-0.136	0.000	0.000	0.000	0.000
433	A	508	GLN	0	0.007	-0.025	53.665	-0.064	-0.064	0.000	0.000	0.000	0.000
434	A	509	GLY	0	-0.003	-0.031	52.766	0.020	0.020	0.000	0.000	0.000	0.000
435	A	510	HIS	0	-0.038	-0.011	49.889	-0.161	-0.161	0.000	0.000	0.000	0.000
436	A	511	VAL	0	-0.022	0.004	44.912	-0.051	-0.051	0.000	0.000	0.000	0.000
437	A	512	TRP	0	-0.006	0.000	45.724	0.036	0.036	0.000	0.000	0.000	0.000
438	A	513	THR	0	0.050	0.002	40.836	-0.067	-0.067	0.000	0.000	0.000	0.000
439	A	514	GLY	0	0.033	0.005	39.317	0.105	0.105	0.000	0.000	0.000	0.000
440	A	515	GLN	0	-0.036	-0.013	40.264	-0.102	-0.102	0.000	0.000	0.000	0.000
441	A	516	ASP	-1	-0.780	-0.888	41.767	-6.584	-6.584	0.000	0.000	0.000	0.000
442	A	517	ALA	0	-0.045	-0.017	43.016	0.149	0.149	0.000	0.000	0.000	0.000
443	A	518	LYS	1	0.855	0.917	41.726	7.323	7.323	0.000	0.000	0.000	0.000
444	A	519	ALA	0	-0.057	-0.022	43.862	0.099	0.099	0.000	0.000	0.000	0.000
445	A	520	ASN	0	0.019	0.003	46.778	0.065	0.065	0.000	0.000	0.000	0.000
446	A	521	GLY	0	0.037	0.033	47.548	0.125	0.125	0.000	0.000	0.000	0.000
447	A	522	LEU	0	-0.021	0.009	46.431	-0.035	-0.035	0.000	0.000	0.000	0.000
448	A	523	VAL	0	0.018	0.016	40.494	-0.096	-0.096	0.000	0.000	0.000	0.000
449	A	524	ASP	-1	-0.769	-0.838	41.299	-6.992	-6.992	0.000	0.000	0.000	0.000
450	A	525	SER	0	-0.043	-0.029	37.110	0.043	0.043	0.000	0.000	0.000	0.000
451	A	526	LEU	0	-0.018	-0.006	36.549	-0.017	-0.017	0.000	0.000	0.000	0.000
452	A	527	GLY	0	0.006	0.010	32.775	-0.092	-0.092	0.000	0.000	0.000	0.000
453	A	528	ASP	-1	-0.807	-0.909	28.060	-10.713	-10.713	0.000	0.000	0.000	0.000
454	A	529	PHE	0	0.025	0.000	26.757	0.243	0.243	0.000	0.000	0.000	0.000
455	A	530	ASP	-1	-0.746	-0.804	25.284	-11.955	-11.955	0.000	0.000	0.000	0.000
456	A	531	ASP	-1	-0.835	-0.925	28.115	-9.857	-9.857	0.000	0.000	0.000	0.000
457	A	532	ALA	0	-0.032	-0.003	31.601	0.277	0.277	0.000	0.000	0.000	0.000
458	A	533	VAL	0	0.023	0.005	28.343	0.218	0.218	0.000	0.000	0.000	0.000
459	A	534	ALA	0	-0.051	-0.009	30.388	0.147	0.147	0.000	0.000	0.000	0.000
460	A	535	LYS	1	0.814	0.879	31.881	8.317	8.317	0.000	0.000	0.000	0.000
461	A	536	ALA	0	-0.002	-0.003	34.013	0.256	0.256	0.000	0.000	0.000	0.000
462	A	537	ALA	0	0.014	-0.013	32.204	0.179	0.179	0.000	0.000	0.000	0.000
463	A	538	GLU	-1	-0.904	-0.913	34.345	-8.126	-8.126	0.000	0.000	0.000	0.000
464	A	539	LEU	0	-0.041	-0.021	36.604	0.246	0.246	0.000	0.000	0.000	0.000
465	A	540	ALA	0	-0.003	0.006	37.852	0.213	0.213	0.000	0.000	0.000	0.000
466	A	541	LYS	1	0.901	0.932	36.870	7.939	7.939	0.000	0.000	0.000	0.000
467	A	542	VAL	0	0.060	0.025	32.390	-0.122	-0.122	0.000	0.000	0.000	0.000
468	A	543	LYS	1	0.857	0.942	26.815	10.578	10.578	0.000	0.000	0.000	0.000
469	A	544	GLN	0	0.044	0.034	28.690	0.242	0.242	0.000	0.000	0.000	0.000
470	A	545	TRP	0	0.027	0.015	26.618	-0.409	-0.409	0.000	0.000	0.000	0.000
471	A	546	HIS	0	0.008	-0.005	26.485	0.129	0.129	0.000	0.000	0.000	0.000
472	A	547	LEU	0	-0.008	0.009	28.072	-0.177	-0.177	0.000	0.000	0.000	0.000
473	A	548	GLU	-1	-0.836	-0.914	27.703	-10.252	-10.252	0.000	0.000	0.000	0.000
474	A	549	TYR	0	-0.038	-0.018	30.785	0.000	0.000	0.000	0.000	0.000	0.000

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