FMO DATABASE

FMODB ID: R9228

Calculation Name: 1CBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CBG

Chain ID: A

ChEMBL ID:

UniProt ID: P26205

Base Structure: X-ray

Registration Date: 2023-09-20

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	489
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10634491.684433
FMO2-HF: Nuclear repulsion	10438096.116
FMO2-HF: Total energy	-196395.568433
FMO2-MP2: Total energy	-196974.122006

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:1:PHE)

Summations of interaction energy for fragment #1(A:1: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.
-21.498	-9.301	7.029	-5.462	-13.764	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	3	PRO	0	0.001	0.011	2.619	-1.611	2.238	0.951	-1.062	-3.738	0.006
4	A	4	LEU	0	0.039	0.019	3.311	0.426	0.346	0.096	0.385	-0.401	0.000
5	A	5	PRO	0	-0.050	-0.017	6.607	-0.137	-0.137	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.026	-0.023	8.677	0.123	0.123	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.048	-0.044	9.897	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.005	6.945	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.856	-0.906	11.981	-0.465	-0.465	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.813	-0.886	15.307	-0.171	-0.171	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.057	-0.026	15.168	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.063	-0.045	15.936	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.805	-0.896	13.597	-0.377	-0.377	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.101	-0.044	10.040	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.020	0.020	13.375	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.849	0.880	15.407	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.106	-0.067	17.423	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.022	0.005	11.908	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.030	-0.019	12.215	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.004	0.000	15.393	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.017	-0.012	18.173	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.013	0.019	21.307	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.084	-0.030	14.580	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.010	-0.001	19.393	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.020	-0.008	15.495	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.048	0.021	20.817	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.011	0.005	22.016	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.023	-0.024	23.929	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.033	-0.020	25.608	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.007	-0.033	28.853	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.034	0.014	31.489	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.027	-0.018	35.278	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.035	0.025	29.414	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.044	0.009	29.062	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.776	-0.844	34.816	0.052	0.052	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.043	0.039	38.185	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.056	0.026	40.814	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.006	0.009	43.175	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.039	-0.021	44.381	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.817	-0.891	46.861	0.032	0.032	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.817	-0.879	47.595	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.025	0.020	48.888	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.724	0.857	41.953	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.007	0.016	46.638	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.019	-0.007	45.416	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.020	-0.017	40.703	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.000	-0.015	38.302	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.055	0.024	34.402	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.765	-0.826	40.251	0.063	0.063	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.021	-0.025	43.214	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.030	-0.015	38.258	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.020	-0.032	39.796	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.775	0.865	42.460	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.892	0.964	46.117	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.008	-0.011	43.693	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.066	0.030	43.284	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.863	-0.941	42.830	0.076	0.076	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.848	0.934	39.770	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.018	0.007	37.590	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.767	0.858	34.797	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.739	-0.833	37.757	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.859	0.934	39.985	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.035	-0.025	38.950	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.002	-0.024	40.515	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.106	0.048	39.249	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.833	-0.908	39.888	0.052	0.052	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.016	-0.017	42.121	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.022	0.013	36.648	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	0.003	33.249	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.798	-0.880	37.531	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.795	-0.862	33.839	0.043	0.043	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.100	-0.088	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.759	0.833	41.021	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.798	0.893	38.880	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.048	0.019	37.114	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.877	0.936	37.095	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.862	-0.910	37.086	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.804	-0.895	33.804	0.026	0.026	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.020	-0.013	32.863	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.026	0.019	33.374	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.017	-0.017	30.455	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.035	-0.011	28.885	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.883	0.945	28.947	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.852	-0.901	30.594	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.054	-0.039	26.045	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.070	-0.034	25.723	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.020	0.025	23.551	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.718	-0.817	22.937	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.067	-0.039	24.852	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.038	-0.035	26.224	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.748	0.864	24.186	-0.131	-0.131	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.064	0.039	27.474	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.013	-0.004	30.557	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.002	0.017	33.022	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.029	-0.023	36.658	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.022	0.005	38.795	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.010	-0.013	40.671	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.801	0.885	40.672	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.037	0.012	42.102	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.007	0.007	44.118	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.015	0.021	46.206	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.939	0.957	48.103	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.008	0.013	45.154	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.825	0.893	45.710	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.041	0.024	47.553	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.032	-0.023	49.153	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.018	-0.006	51.283	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.022	-0.005	51.702	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.003	-0.006	47.609	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.072	-0.053	47.043	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.962	0.965	47.687	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.810	-0.889	48.253	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.043	0.030	44.842	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.034	-0.027	43.584	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.021	-0.022	44.025	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.029	0.038	37.890	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.001	-0.048	37.528	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.031	0.021	39.459	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.070	-0.028	41.151	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	0.019	35.112	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.020	-0.017	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.028	0.012	36.756	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.813	-0.886	37.457	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.009	-0.006	31.697	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.006	0.000	33.809	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.019	-0.004	35.498	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.086	-0.049	34.512	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.009	0.008	32.894	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.044	-0.002	28.774	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.016	-0.018	28.298	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.026	0.020	29.065	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.038	-0.039	24.018	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.020	0.016	28.830	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.043	-0.027	29.144	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.009	0.003	31.124	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.008	0.009	32.926	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.046	0.002	27.437	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.006	-0.015	27.787	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.837	-0.897	34.473	0.081	0.081	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.008	-0.001	37.794	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.031	0.023	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.009	-0.004	43.665	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.002	-0.002	45.877	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.009	0.013	43.304	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.911	-0.964	42.498	0.094	0.094	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.901	-0.945	45.677	0.063	0.063	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.872	-0.927	49.212	0.061	0.061	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.105	-0.092	43.749	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.913	0.964	44.275	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.117	0.059	42.197	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.011	-0.013	36.954	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.065	-0.030	39.043	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.011	0.011	41.424	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.841	0.886	41.352	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.011	0.008	43.460	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.024	0.027	39.841	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.054	-0.032	39.351	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.836	-0.895	41.289	0.072	0.072	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.743	-0.844	44.268	0.065	0.065	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.051	-0.027	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.823	0.902	40.546	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.857	-0.938	41.821	0.056	0.056	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.026	-0.026	37.355	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.011	0.006	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.759	-0.849	39.763	0.048	0.048	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.056	-0.018	42.795	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.035	-0.017	38.313	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.009	-0.018	35.694	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.851	0.930	40.064	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.850	-0.911	43.117	0.035	0.035	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.002	0.000	38.597	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.018	0.024	37.682	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.813	-0.873	38.328	0.028	0.028	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.760	0.832	37.555	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.010	-0.008	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.791	0.889	31.775	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	177	HIS	1	0.873	0.952	26.392	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.072	0.044	29.729	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.004	-0.012	25.745	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.001	-0.016	29.267	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.007	-0.002	29.724	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.108	0.062	26.298	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.854	-0.908	23.482	0.214	0.214	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.060	0.032	26.818	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.014	0.015	25.409	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.057	0.028	27.582	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.009	0.015	28.536	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.043	-0.040	30.915	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.021	-0.012	28.091	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.020	-0.007	28.885	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	0.017	32.704	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.000	-0.009	35.268	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.008	33.025	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.018	-0.028	28.811	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.026	0.022	35.261	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	0.006	32.573	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.005	-0.009	29.832	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.025	0.031	35.808	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.004	-0.008	37.795	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.030	0.019	39.375	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.780	0.886	39.503	-0.100	-0.100	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.006	0.020	38.104	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.007	0.004	39.514	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.771	-0.898	41.474	0.097	0.097	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.058	-0.027	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.025	-0.012	36.985	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.810	0.898	40.080	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.039	0.026	36.222	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.036	-0.019	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.025	-0.020	42.478	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.030	-0.015	44.929	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.043	0.000	42.019	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.877	-0.936	40.849	0.119	0.119	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.077	0.030	36.041	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.024	0.011	35.933	0.012	0.012	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.882	0.931	37.868	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.760	-0.856	38.078	0.109	0.109	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.045	0.028	33.254	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.048	-0.062	31.541	0.009	0.009	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.022	-0.010	34.940	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.069	0.044	35.123	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.002	0.016	31.254	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	HIS	0	-0.009	0.020	32.963	0.008	0.008	0.000	0.000	0.000	0.000
224	A	225	TYR	0	0.022	0.001	35.238	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	GLN	0	0.001	0.000	32.571	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.041	-0.016	29.058	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.007	-0.010	32.875	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.035	0.023	36.258	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	HIS	1	0.815	0.889	29.837	-0.147	-0.147	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.022	-0.011	33.785	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.074	0.044	34.873	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.014	0.009	35.747	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.006	0.000	32.707	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.795	0.872	32.648	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.018	0.040	37.152	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.014	0.007	34.209	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.791	0.850	31.378	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.085	-0.048	36.576	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.809	0.909	40.121	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.035	-0.043	39.152	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.045	-0.020	32.015	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.014	0.004	37.384	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.005	0.003	39.448	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.002	-0.025	38.161	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.062	-0.017	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.060	0.038	32.497	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.050	-0.017	26.343	0.004	0.004	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.012	-0.007	30.224	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.061	0.040	26.680	0.007	0.007	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.074	-0.020	25.369	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.015	0.019	23.018	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.047	-0.025	22.061	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.027	0.019	20.389	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.053	-0.056	17.147	0.003	0.003	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.040	0.020	17.074	0.023	0.023	0.000	0.000	0.000	0.000
256	A	257	TRP	0	-0.010	-0.024	11.796	0.093	0.093	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.015	-0.003	14.557	-0.084	-0.084	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.737	-0.824	11.352	1.500	1.500	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.035	-0.030	13.507	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.034	0.024	16.203	0.031	0.031	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.031	-0.038	18.410	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.960	0.959	14.061	-0.525	-0.525	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.891	-0.927	17.790	0.287	0.287	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.877	0.908	20.225	-0.300	-0.300	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.001	0.001	21.505	0.011	0.011	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.752	-0.852	19.885	0.390	0.390	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.004	-0.004	16.015	0.042	0.042	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.803	-0.893	18.081	0.460	0.460	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.039	-0.012	20.836	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.036	0.017	16.178	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.860	0.928	16.923	-0.573	-0.573	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.839	0.910	18.997	-0.365	-0.365	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.028	0.025	20.548	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.031	0.021	14.955	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.848	-0.901	19.313	0.319	0.319	0.000	0.000	0.000	0.000
276	A	277	PHE	0	0.003	-0.028	22.458	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	278	MET	0	-0.053	0.028	20.978	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.042	0.019	17.929	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.011	0.009	21.785	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	281	TRP	0	-0.030	-0.039	23.258	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.027	0.006	25.109	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	283	MET	0	0.056	0.022	20.573	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	284	HIS	0	0.010	0.024	22.132	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.014	-0.008	25.745	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.034	0.023	25.777	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.018	-0.020	22.667	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.861	0.934	21.388	-0.303	-0.303	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.068	0.056	27.802	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.874	0.944	28.587	-0.194	-0.194	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.031	-0.007	29.119	0.018	0.018	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.026	0.019	25.462	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.823	-0.879	26.703	0.192	0.192	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.054	-0.059	25.619	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.054	0.038	27.579	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.784	0.861	29.250	-0.218	-0.218	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.004	-0.005	30.906	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.069	-0.019	29.130	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	299	VAL	0	0.020	0.020	32.073	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.869	0.927	34.856	-0.171	-0.171	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.933	0.950	37.330	-0.105	-0.105	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.740	0.853	35.928	-0.163	-0.163	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.005	0.022	32.551	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.008	0.000	35.943	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.943	0.961	36.601	-0.113	-0.113	0.000	0.000	0.000	0.000
305	A	306	PHE	0	0.002	0.009	32.809	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	SER	0	0.000	-0.026	38.183	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	THR	0	0.029	-0.010	38.788	0.003	0.003	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.765	-0.865	38.466	0.083	0.083	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.726	-0.802	37.861	0.107	0.107	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.024	-0.027	34.474	0.004	0.004	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.829	0.909	33.769	-0.073	-0.073	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.893	-0.948	34.917	0.093	0.093	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.024	0.004	31.620	0.003	0.003	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.027	-0.009	29.029	0.012	0.012	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.006	0.010	27.821	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.075	-0.036	28.884	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.068	-0.054	23.172	0.005	0.005	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.708	-0.816	27.331	0.095	0.095	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.075	-0.042	22.897	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.016	-0.009	18.901	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.022	0.007	20.588	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.042	-0.032	14.811	0.018	0.018	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.007	-0.011	17.720	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	325	TYR	0	-0.015	-0.035	12.950	0.048	0.048	0.000	0.000	0.000	0.000
325	A	326	TYR	0	0.005	-0.005	16.691	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.035	0.021	16.432	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	SER	0	0.000	-0.010	13.564	0.098	0.098	0.000	0.000	0.000	0.000
328	A	329	TYR	0	0.002	0.002	16.067	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	330	TYR	0	-0.006	0.005	15.227	0.074	0.074	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.024	-0.015	18.511	-0.056	-0.056	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.037	0.018	19.952	0.035	0.035	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.945	0.954	22.759	-0.261	-0.261	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.023	0.028	25.687	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	335	PRO	0	-0.031	-0.017	29.075	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.940	0.960	32.423	-0.188	-0.188	0.000	0.000	0.000	0.000
336	A	337	ILE	0	0.037	0.029	34.998	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.015	0.007	37.590	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.020	-0.026	41.050	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.007	0.023	38.044	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	341	ARG	1	0.947	0.982	40.150	-0.111	-0.111	0.000	0.000	0.000	0.000
341	A	342	PRO	0	-0.028	-0.008	37.746	0.007	0.007	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.019	-0.009	35.653	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.045	0.036	30.212	0.009	0.009	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.012	-0.015	29.800	0.016	0.016	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.015	-0.012	29.966	0.007	0.007	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.771	-0.840	31.624	0.180	0.180	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.034	0.023	26.406	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.040	-0.027	27.519	0.015	0.015	0.000	0.000	0.000	0.000
349	A	350	ILE	0	-0.021	0.002	22.939	0.015	0.015	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.011	0.011	25.485	-0.032	-0.032	0.000	0.000	0.000	0.000
351	A	352	ALA	0	-0.004	-0.012	22.359	0.033	0.033	0.000	0.000	0.000	0.000
352	A	353	THR	0	-0.002	0.006	21.946	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	354	PHE	0	0.030	0.011	19.576	0.037	0.037	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.877	-0.932	20.131	0.304	0.304	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.033	0.026	18.702	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.054	-0.032	21.592	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.038	0.026	24.670	-0.019	-0.019	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.926	0.970	17.076	-0.422	-0.422	0.000	0.000	0.000	0.000
359	A	360	PRO	0	0.011	0.001	19.419	0.035	0.035	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.048	-0.027	13.651	0.032	0.032	0.000	0.000	0.000	0.000
361	A	362	GLY	0	0.010	-0.009	14.602	0.063	0.063	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.018	0.003	15.830	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	364	MET	0	-0.004	0.014	18.387	0.033	0.033	0.000	0.000	0.000	0.000
364	A	365	ALA	0	-0.042	-0.020	20.555	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	366	ALA	0	-0.005	0.011	22.217	0.002	0.002	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.002	0.012	23.773	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	368	SER	0	0.009	0.005	24.048	0.017	0.017	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.049	0.025	21.144	0.023	0.023	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.015	0.005	18.467	0.036	0.036	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.013	0.001	17.431	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.007	-0.013	14.043	0.035	0.035	0.000	0.000	0.000	0.000
372	A	373	TYR	0	-0.027	-0.046	9.789	0.151	0.151	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.041	0.022	8.378	0.102	0.102	0.000	0.000	0.000	0.000
374	A	375	GLN	0	0.011	0.006	6.058	-0.201	-0.201	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.019	-0.009	7.138	0.293	0.293	0.000	0.000	0.000	0.000
376	A	377	ILE	0	0.032	0.028	8.525	0.064	0.064	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.783	0.878	2.566	-9.810	-7.250	3.584	-1.887	-4.257	-0.002
378	A	379	LYS	1	0.793	0.886	6.853	-1.689	-1.689	0.000	0.000	0.000	0.000
379	A	380	LEU	0	0.011	0.012	8.378	-0.045	-0.045	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.003	0.004	9.661	-0.062	-0.062	0.000	0.000	0.000	0.000
381	A	382	LEU	0	0.018	0.006	5.542	-0.049	-0.049	0.000	0.000	0.000	0.000
382	A	383	TYR	0	-0.024	-0.006	10.073	-0.135	-0.135	0.000	0.000	0.000	0.000
383	A	384	VAL	0	-0.002	-0.015	13.059	-0.127	-0.127	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.809	0.904	9.272	-0.541	-0.541	0.000	0.000	0.000	0.000
385	A	386	ASN	0	0.005	-0.007	9.031	-0.237	-0.237	0.000	0.000	0.000	0.000
386	A	387	HIS	0	-0.030	0.002	13.513	-0.144	-0.144	0.000	0.000	0.000	0.000
387	A	388	TYR	0	-0.066	-0.058	16.905	-0.056	-0.056	0.000	0.000	0.000	0.000
388	A	389	ASN	0	-0.029	-0.011	17.696	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	390	ASN	0	0.009	0.013	13.979	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	391	PRO	0	0.058	0.043	16.457	-0.048	-0.048	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.004	-0.002	18.062	0.012	0.012	0.000	0.000	0.000	0.000
392	A	393	ILE	0	-0.013	-0.004	15.186	0.013	0.013	0.000	0.000	0.000	0.000
393	A	394	TYR	0	0.036	0.027	18.120	-0.027	-0.027	0.000	0.000	0.000	0.000
394	A	395	ILE	0	0.005	0.007	13.634	0.027	0.027	0.000	0.000	0.000	0.000
395	A	396	THR	0	-0.018	-0.020	17.358	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.751	-0.849	19.619	0.141	0.141	0.000	0.000	0.000	0.000
397	A	398	ASN	0	-0.008	0.000	14.535	0.010	0.010	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.061	0.050	17.832	-0.035	-0.035	0.000	0.000	0.000	0.000
399	A	400	ARG	1	0.859	0.935	18.688	-0.091	-0.091	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.069	0.025	20.543	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	402	GLU	-1	-0.768	-0.863	23.736	0.076	0.076	0.000	0.000	0.000	0.000
402	A	403	PHE	0	0.070	0.016	26.531	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	ASN	0	-0.059	-0.022	30.232	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	405	ASP	-1	-0.801	-0.876	33.091	0.050	0.050	0.000	0.000	0.000	0.000
405	A	406	PRO	0	-0.068	-0.047	35.013	-0.005	-0.005	0.000	0.000	0.000	0.000
406	A	407	THR	0	-0.095	-0.070	37.536	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	408	LEU	0	0.017	0.030	32.422	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	409	SER	0	-0.031	-0.050	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	410	LEU	0	0.011	-0.005	35.058	0.002	0.002	0.000	0.000	0.000	0.000
410	A	411	GLN	0	0.009	0.000	34.064	0.001	0.001	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.798	-0.869	32.221	0.016	0.016	0.000	0.000	0.000	0.000
412	A	413	SER	0	-0.037	-0.023	30.781	0.003	0.003	0.000	0.000	0.000	0.000
413	A	414	LEU	0	-0.033	-0.007	29.739	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	LEU	0	0.003	0.012	27.549	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	416	ASP	-1	-0.726	-0.825	24.494	0.020	0.020	0.000	0.000	0.000	0.000
416	A	417	THR	0	0.041	0.001	21.325	0.007	0.007	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.002	-0.008	19.759	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	419	ARG	1	0.729	0.858	18.721	-0.049	-0.049	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.030	0.018	17.413	0.002	0.002	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.808	-0.864	14.724	0.045	0.045	0.000	0.000	0.000	0.000
421	A	422	TYR	0	-0.016	-0.005	13.833	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	423	TYR	0	-0.013	-0.024	13.261	0.007	0.007	0.000	0.000	0.000	0.000
423	A	424	TYR	0	-0.016	-0.014	11.132	-0.029	-0.029	0.000	0.000	0.000	0.000
424	A	425	ARG	1	0.846	0.874	9.390	-0.193	-0.193	0.000	0.000	0.000	0.000
425	A	426	HIS	0	-0.045	-0.038	8.295	0.024	0.024	0.000	0.000	0.000	0.000
426	A	427	LEU	0	-0.002	0.006	9.244	0.023	0.023	0.000	0.000	0.000	0.000
427	A	428	TYR	0	0.061	0.042	2.681	-3.291	-1.269	0.501	-0.945	-1.578	-0.013
428	A	429	TYR	0	-0.005	-0.017	2.557	-1.661	-0.601	0.408	-0.400	-1.069	0.002
429	A	430	VAL	0	-0.005	0.005	5.555	0.317	0.317	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.041	0.033	7.837	0.109	0.109	0.000	0.000	0.000	0.000
431	A	432	THR	0	-0.037	-0.029	2.270	-1.422	-0.370	1.461	-0.608	-1.906	-0.001
432	A	433	ALA	0	-0.024	-0.017	4.970	0.377	0.449	-0.001	-0.003	-0.066	0.000
433	A	434	ILE	0	-0.015	-0.004	7.285	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	435	GLY	0	0.019	0.022	7.166	-0.073	-0.073	0.000	0.000	0.000	0.000
435	A	436	ASP	-1	-0.867	-0.906	3.507	-0.748	0.914	0.029	-0.942	-0.749	-0.006
436	A	437	GLY	0	0.022	0.008	6.642	0.093	0.093	0.000	0.000	0.000	0.000
437	A	438	VAL	0	-0.032	-0.019	9.237	0.014	0.014	0.000	0.000	0.000	0.000
438	A	439	ASN	0	-0.013	0.001	11.666	-0.115	-0.115	0.000	0.000	0.000	0.000
439	A	440	VAL	0	-0.011	-0.010	12.393	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.887	0.935	15.395	-0.115	-0.115	0.000	0.000	0.000	0.000
441	A	442	GLY	0	0.056	0.019	17.551	-0.028	-0.028	0.000	0.000	0.000	0.000
442	A	443	TYR	0	-0.085	-0.066	13.655	0.027	0.027	0.000	0.000	0.000	0.000
443	A	444	PHE	0	-0.039	-0.009	17.726	-0.026	-0.026	0.000	0.000	0.000	0.000
444	A	445	ALA	0	0.035	0.017	19.642	0.020	0.020	0.000	0.000	0.000	0.000
445	A	446	TRP	0	-0.039	-0.005	20.564	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	447	SER	0	0.028	-0.012	22.190	0.008	0.008	0.000	0.000	0.000	0.000
447	A	448	LEU	0	-0.001	0.009	24.960	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	449	PHE	0	0.052	0.011	27.087	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.730	-0.839	28.884	0.065	0.065	0.000	0.000	0.000	0.000
450	A	451	ASN	0	-0.040	-0.036	28.574	0.000	0.000	0.000	0.000	0.000	0.000
451	A	452	MET	0	-0.018	0.029	32.135	0.002	0.002	0.000	0.000	0.000	0.000
452	A	453	GLU	-1	-0.844	-0.920	27.099	0.141	0.141	0.000	0.000	0.000	0.000
453	A	454	TRP	0	0.008	-0.014	29.746	0.002	0.002	0.000	0.000	0.000	0.000
454	A	455	ASP	-1	-0.806	-0.897	32.862	0.119	0.119	0.000	0.000	0.000	0.000
455	A	456	SER	0	-0.004	0.003	31.284	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	457	GLY	0	0.003	0.021	33.543	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	458	TYR	0	-0.024	-0.040	33.776	0.003	0.003	0.000	0.000	0.000	0.000
458	A	459	THR	0	-0.032	-0.031	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	460	VAL	0	-0.043	-0.015	28.499	0.000	0.000	0.000	0.000	0.000	0.000
460	A	461	ARG	1	0.756	0.873	28.732	-0.052	-0.052	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.036	-0.010	21.904	0.008	0.008	0.000	0.000	0.000	0.000
462	A	463	GLY	0	0.012	0.026	24.269	0.003	0.003	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.001	-0.001	21.672	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.035	-0.009	25.640	-0.010	-0.010	0.000	0.000	0.000	0.000
465	A	466	PHE	0	0.018	0.012	29.520	0.007	0.007	0.000	0.000	0.000	0.000
466	A	467	VAL	0	-0.005	0.004	31.802	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.804	-0.924	34.800	0.028	0.028	0.000	0.000	0.000	0.000
468	A	469	PHE	0	-0.019	-0.029	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.920	0.978	39.579	-0.033	-0.033	0.000	0.000	0.000	0.000
470	A	471	ASN	0	-0.022	0.002	41.807	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	472	ASN	0	-0.003	-0.013	42.092	0.000	0.000	0.000	0.000	0.000	0.000
472	A	473	LEU	0	0.028	0.032	38.668	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	474	LYS	1	0.867	0.939	37.475	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	475	ARG	1	0.806	0.884	34.312	-0.028	-0.028	0.000	0.000	0.000	0.000
475	A	476	HIS	0	0.005	0.002	34.030	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	477	PRO	0	0.014	-0.004	29.682	0.004	0.004	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.807	0.906	26.717	-0.052	-0.052	0.000	0.000	0.000	0.000
478	A	479	LEU	0	0.002	-0.006	24.125	-0.006	-0.006	0.000	0.000	0.000	0.000
479	A	480	SER	0	-0.041	-0.072	21.857	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	481	ALA	0	0.006	0.015	22.675	-0.007	-0.007	0.000	0.000	0.000	0.000
481	A	482	HIS	0	-0.003	0.004	24.972	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	483	TRP	0	0.011	0.017	15.569	0.004	0.004	0.000	0.000	0.000	0.000
483	A	484	PHE	0	0.017	0.014	18.315	-0.013	-0.013	0.000	0.000	0.000	0.000
484	A	485	LYS	1	0.850	0.913	21.379	0.029	0.029	0.000	0.000	0.000	0.000
485	A	486	SER	0	-0.099	-0.070	21.592	-0.012	-0.012	0.000	0.000	0.000	0.000
486	A	487	PHE	0	-0.003	-0.001	14.338	-0.013	-0.013	0.000	0.000	0.000	0.000
487	A	488	LEU	0	0.010	0.004	19.655	-0.014	-0.014	0.000	0.000	0.000	0.000
488	A	489	LYS	1	0.968	1.018	22.128	0.090	0.090	0.000	0.000	0.000	0.000
489	A	490	LYS	1	0.901	0.944	22.337	0.164	0.164	0.000	0.000	0.000	0.000

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