FMO DATABASE

FMODB ID: Z688N

Calculation Name: 1CBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	489
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10570281.908314
FMO2-HF: Nuclear repulsion	10373889.360365
FMO2-HF: Total energy	-196392.547949
FMO2-MP2: Total energy	-196971.262857

3D Structure Molmil

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.
-17.547	-7.071	7.789	-4.74	-13.525	-0.008

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 : 0.001 / q_NPA : -0.003

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	0.008	0.014	2.591	-1.496	2.203	0.742	-1.192	-3.249	0.007
4	A	4	LEU	0	0.032	0.017	3.304	0.661	0.611	0.055	0.338	-0.343	0.000
5	A	5	PRO	0	-0.032	-0.002	6.504	-0.128	-0.128	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.051	-0.085	8.798	0.137	0.137	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.138	-0.181	10.400	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.115	0.172	7.059	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.841	-0.859	12.241	-0.478	-0.478	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.870	-0.911	15.597	-0.172	-0.172	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.053	-0.035	15.263	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.066	-0.054	15.798	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.777	-0.887	13.780	-0.389	-0.389	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.116	-0.042	9.986	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.021	0.012	13.414	0.063	0.063	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.878	0.901	15.125	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.118	-0.067	17.460	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.015	0.012	11.907	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.035	-0.020	12.165	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.006	0.004	14.987	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.042	-0.003	17.863	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.012	0.002	21.247	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.089	-0.033	14.804	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.003	0.003	19.526	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.009	-0.018	15.577	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.058	0.027	20.956	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.023	-0.013	22.050	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.030	-0.029	24.004	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.034	-0.015	25.638	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.014	-0.031	28.696	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.045	0.022	31.366	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.028	-0.025	34.986	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.010	0.007	29.175	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.043	0.006	29.260	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.760	-0.832	34.831	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.055	0.054	38.143	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.053	0.018	41.015	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.001	0.001	43.135	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.028	-0.019	44.383	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.851	-0.908	46.975	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.807	-0.877	47.630	0.035	0.035	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.022	0.010	48.968	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.736	0.874	42.020	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.006	0.006	46.510	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.011	0.001	45.207	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.010	40.420	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.018	-0.007	38.117	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.040	0.016	34.131	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.772	-0.856	39.813	0.066	0.066	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.027	-0.022	42.902	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.039	-0.021	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.001	-0.007	39.781	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.759	0.847	42.411	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.923	0.989	45.993	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.039	-0.024	43.624	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.068	0.036	43.113	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.880	-0.960	42.670	0.076	0.076	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.869	0.950	39.906	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.050	-0.009	37.510	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.768	0.868	34.501	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.744	-0.838	37.672	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.872	0.942	39.691	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.050	-0.042	38.747	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.014	-0.017	40.514	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.100	0.046	39.349	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.843	-0.904	39.972	0.054	0.054	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.016	-0.012	41.973	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.046	0.029	36.823	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.008	-0.005	33.304	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.827	-0.897	37.535	0.031	0.031	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.804	-0.889	33.970	0.045	0.045	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.124	-0.097	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.774	0.839	41.209	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.805	0.904	39.131	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.051	0.029	37.419	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.865	0.913	37.291	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.857	-0.902	37.306	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.799	-0.894	33.898	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.017	-0.003	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.025	0.018	33.522	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.019	-0.016	30.382	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.008	-0.002	28.984	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.908	0.954	29.161	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.869	-0.911	30.609	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.047	-0.026	26.146	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.065	-0.035	25.347	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	0.012	23.598	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.709	-0.809	22.925	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.070	-0.046	24.990	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.035	-0.028	26.431	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.742	0.854	23.840	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.055	0.035	27.526	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.027	-0.007	30.685	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.013	0.008	32.826	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.016	-0.008	36.482	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.011	-0.003	38.695	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.003	-0.013	40.516	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.795	0.894	40.868	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.065	0.028	42.069	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.003	0.008	43.968	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.016	0.025	46.014	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.951	0.963	47.979	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.008	0.001	45.192	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.858	0.915	45.785	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.054	0.029	47.542	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.033	-0.017	49.287	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.034	-0.018	51.449	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.028	-0.007	51.828	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.000	-0.007	47.664	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.071	-0.049	47.193	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.966	0.977	47.764	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.839	-0.935	48.422	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.046	0.046	45.204	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.046	-0.036	43.814	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.027	-0.027	43.916	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.015	0.041	37.918	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.019	-0.032	37.459	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.047	0.027	39.636	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.065	-0.036	41.279	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.028	0.027	35.263	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.020	-0.013	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.028	0.007	36.883	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.813	-0.880	37.554	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.016	-0.010	31.905	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.005	-0.010	33.934	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.039	-0.007	35.549	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.105	-0.056	34.500	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.004	0.008	32.823	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.015	0.012	28.877	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.012	-0.011	28.498	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.033	0.029	28.999	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.051	-0.041	24.211	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.028	0.019	28.669	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.028	-0.014	28.836	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.003	0.005	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.016	0.009	32.882	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.053	0.010	27.453	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.032	-0.033	27.562	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.850	-0.922	34.141	0.086	0.086	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.003	0.003	37.570	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.044	0.032	39.995	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.002	-0.013	43.474	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.009	0.000	45.796	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.042	0.017	43.347	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.919	-0.960	42.271	0.095	0.095	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.921	-0.958	45.387	0.066	0.066	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.942	-0.968	49.039	0.063	0.063	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.092	-0.089	43.777	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.929	0.965	44.387	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.111	0.062	42.035	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.004	-0.011	36.771	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.069	-0.032	39.072	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.021	0.024	41.498	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.840	0.891	41.546	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.009	-0.016	43.883	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.027	0.030	39.925	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.038	-0.017	39.647	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.816	-0.898	41.481	0.077	0.077	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.740	-0.820	44.030	0.068	0.068	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.058	-0.032	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.816	0.892	40.252	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.867	-0.938	41.499	0.060	0.060	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.046	-0.033	37.078	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.018	0.005	38.014	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.736	-0.829	39.462	0.054	0.054	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.047	-0.015	42.312	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.015	-0.008	38.405	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.015	-0.022	35.538	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.861	0.937	40.042	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.881	-0.927	42.958	0.037	0.037	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.010	0.006	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.019	0.016	37.934	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.830	-0.888	38.358	0.032	0.032	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.776	0.847	37.793	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.019	-0.009	32.979	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.813	0.919	31.963	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	177	HIS	1	0.878	0.952	26.775	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.055	0.031	29.847	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.002	-0.015	25.571	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.005	0.015	29.159	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.010	-0.008	29.547	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.092	0.055	26.256	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.836	-0.900	23.288	0.212	0.212	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.068	0.038	26.502	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.012	0.015	25.193	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.071	0.032	27.149	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.003	0.014	28.209	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.039	-0.039	30.676	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.015	-0.007	27.934	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.006	-0.017	28.340	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.008	0.026	32.192	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.002	-0.004	34.835	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.032	-0.017	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.003	-0.019	28.782	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.021	34.813	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	0.006	32.264	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.008	-0.007	29.448	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.031	0.052	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.004	-0.014	37.486	0.005	0.005	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.016	-0.004	38.703	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.784	0.875	39.201	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	202	CYS	0	-0.011	0.000	38.082	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.016	0.015	39.624	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.784	-0.911	41.565	0.098	0.098	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.052	-0.027	38.327	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.041	-0.018	37.040	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.803	0.905	39.927	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.067	0.031	36.119	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.037	-0.008	40.024	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.018	-0.009	42.445	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.011	-0.007	44.415	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.023	0.003	42.169	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.866	-0.938	40.821	0.121	0.121	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.060	0.010	36.092	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.019	0.005	35.979	0.012	0.012	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.904	0.953	37.730	-0.112	-0.112	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.746	-0.848	38.154	0.113	0.113	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.031	0.022	33.288	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	TYR	0	-0.039	-0.061	31.574	0.010	0.010	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.029	-0.009	34.994	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.065	0.044	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.008	0.009	31.396	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	HIS	0	0.001	0.024	33.086	0.010	0.010	0.000	0.000	0.000	0.000
224	A	225	TYR	0	0.036	0.007	35.285	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	GLN	0	0.000	0.000	32.460	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.025	-0.015	29.244	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.012	-0.003	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.038	0.022	36.044	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	HIS	1	0.831	0.908	30.073	-0.154	-0.154	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.017	-0.012	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.061	0.036	35.175	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.015	0.005	35.499	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.003	-0.012	32.822	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.821	0.887	33.403	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.008	0.041	37.417	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	237	TYR	0	0.004	0.005	34.184	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.777	0.838	31.725	-0.102	-0.102	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.073	-0.045	36.938	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	240	LYS	1	0.827	0.914	40.567	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.051	-0.058	39.182	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.033	-0.005	32.187	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.004	-0.006	37.595	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.004	0.008	39.992	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.039	-0.032	37.987	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.036	-0.007	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.058	0.041	32.569	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.066	-0.024	26.325	0.003	0.003	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.007	0.003	29.957	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.065	0.043	26.348	0.008	0.008	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.083	-0.046	25.455	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.030	0.021	22.627	0.010	0.010	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.052	-0.024	21.710	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.041	0.033	20.391	0.015	0.015	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.052	-0.057	17.228	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.039	0.028	16.658	0.017	0.017	0.000	0.000	0.000	0.000
256	A	257	TRP	0	-0.022	-0.031	11.278	0.076	0.076	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.009	-0.013	14.250	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.750	-0.852	10.990	1.497	1.497	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.026	-0.014	13.616	-0.104	-0.104	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.025	0.029	16.146	0.036	0.036	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.014	-0.037	18.241	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.961	0.958	13.902	-0.523	-0.523	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.904	-0.932	17.533	0.314	0.314	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.912	0.932	19.980	-0.313	-0.313	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.008	-0.012	21.498	0.018	0.018	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.746	-0.858	19.763	0.396	0.396	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.038	-0.020	16.056	0.040	0.040	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.806	-0.908	18.345	0.463	0.463	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.035	-0.013	21.185	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.051	0.024	16.367	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.871	0.935	17.301	-0.574	-0.574	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.849	0.920	19.126	-0.369	-0.369	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.031	0.025	20.562	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.010	0.012	14.896	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.851	-0.907	19.349	0.357	0.357	0.000	0.000	0.000	0.000
276	A	277	PHE	0	-0.018	-0.038	22.548	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	278	MET	0	-0.065	0.015	21.067	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.046	0.029	17.503	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.020	0.005	21.436	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	281	TRP	0	-0.037	-0.035	23.095	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	282	PHE	0	0.039	0.011	25.170	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	283	MET	0	0.049	0.019	20.434	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	284	HIS	0	0.005	0.023	22.493	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	285	PRO	0	-0.001	0.011	25.997	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.058	0.034	25.817	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.029	-0.024	23.409	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.878	0.932	22.669	-0.302	-0.302	0.000	0.000	0.000	0.000
288	A	289	GLY	0	0.054	0.057	28.852	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	290	ARG	1	0.905	0.950	28.859	-0.210	-0.210	0.000	0.000	0.000	0.000
290	A	291	TYR	0	0.020	-0.007	29.194	0.019	0.019	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.038	0.020	25.227	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.862	-0.930	27.305	0.203	0.203	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.041	-0.058	25.189	-0.026	-0.026	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.057	0.043	27.241	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.847	0.917	29.765	-0.226	-0.226	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.052	-0.026	31.111	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.051	-0.030	29.016	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.010	0.017	32.014	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.884	0.943	34.740	-0.174	-0.174	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.959	0.963	37.260	-0.109	-0.109	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.719	0.832	35.685	-0.166	-0.166	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.006	0.024	32.398	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	PRO	0	-0.004	0.005	35.836	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	305	LYS	1	0.945	0.961	36.542	-0.117	-0.117	0.000	0.000	0.000	0.000
305	A	306	PHE	0	0.007	0.011	32.669	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.019	-0.026	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	THR	0	0.039	-0.005	39.292	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.773	-0.880	39.393	0.091	0.091	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.740	-0.821	38.002	0.113	0.113	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.023	-0.022	35.196	0.004	0.004	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.834	0.913	34.750	-0.079	-0.079	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.905	-0.947	35.778	0.100	0.100	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.031	0.004	31.706	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.035	-0.013	30.008	0.014	0.014	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.020	0.007	28.480	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.091	-0.039	29.567	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.077	-0.060	23.274	0.004	0.004	0.000	0.000	0.000	0.000
318	A	319	ASP	-1	-0.719	-0.830	27.305	0.108	0.108	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.075	-0.038	22.551	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.021	-0.013	18.666	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.034	0.019	20.430	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.062	-0.042	14.694	0.016	0.016	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.016	0.008	18.038	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.000	-0.025	12.420	0.034	0.034	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.005	-0.019	16.145	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.036	0.025	16.067	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	328	SER	0	0.019	0.006	12.969	0.081	0.081	0.000	0.000	0.000	0.000
328	A	329	TYR	0	-0.015	-0.007	15.471	-0.056	-0.056	0.000	0.000	0.000	0.000
329	A	330	TYR	0	0.007	0.016	15.269	0.071	0.071	0.000	0.000	0.000	0.000
330	A	331	ALA	0	-0.040	-0.024	18.207	-0.057	-0.057	0.000	0.000	0.000	0.000
331	A	332	ALA	0	0.065	0.034	19.981	0.034	0.034	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.941	0.968	22.858	-0.265	-0.265	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.003	0.023	25.772	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	335	PRO	0	-0.053	-0.040	28.962	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ARG	1	0.971	0.975	32.277	-0.195	-0.195	0.000	0.000	0.000	0.000
336	A	337	ILE	0	0.049	0.039	34.881	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	338	PRO	0	0.008	0.001	37.682	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ASN	0	-0.009	-0.024	41.028	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	ALA	0	-0.010	0.018	38.151	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	341	ARG	1	0.963	0.990	40.193	-0.112	-0.112	0.000	0.000	0.000	0.000
341	A	342	PRO	0	-0.018	-0.008	37.658	0.006	0.006	0.000	0.000	0.000	0.000
342	A	343	ALA	0	0.018	-0.009	35.491	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	344	ILE	0	0.025	0.030	30.333	0.008	0.008	0.000	0.000	0.000	0.000
344	A	345	GLN	0	0.005	-0.009	29.733	0.015	0.015	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.017	0.005	29.561	0.011	0.011	0.000	0.000	0.000	0.000
346	A	347	ASP	-1	-0.777	-0.836	31.558	0.185	0.185	0.000	0.000	0.000	0.000
347	A	348	SER	0	0.024	0.019	26.146	0.004	0.004	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.052	-0.025	27.218	0.017	0.017	0.000	0.000	0.000	0.000
349	A	350	ILE	0	-0.015	-0.002	22.697	0.018	0.018	0.000	0.000	0.000	0.000
350	A	351	ASN	0	0.000	0.008	25.029	-0.031	-0.031	0.000	0.000	0.000	0.000
351	A	352	ALA	0	-0.005	-0.008	22.161	0.028	0.028	0.000	0.000	0.000	0.000
352	A	353	THR	0	0.020	0.013	21.755	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	354	PHE	0	0.027	0.012	19.246	0.039	0.039	0.000	0.000	0.000	0.000
354	A	355	GLU	-1	-0.906	-0.961	19.989	0.291	0.291	0.000	0.000	0.000	0.000
355	A	356	HIS	0	0.038	0.021	19.256	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.064	-0.032	21.265	-0.024	-0.024	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.050	0.031	24.515	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.897	0.953	17.306	-0.397	-0.397	0.000	0.000	0.000	0.000
359	A	360	PRO	0	0.021	0.013	19.225	0.035	0.035	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.042	-0.006	13.482	0.032	0.032	0.000	0.000	0.000	0.000
361	A	362	GLY	0	0.013	-0.013	14.383	0.065	0.065	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.018	0.006	15.901	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	364	MET	0	-0.014	0.002	18.396	0.035	0.035	0.000	0.000	0.000	0.000
364	A	365	ALA	0	-0.037	-0.009	20.274	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.011	0.014	21.998	0.001	0.001	0.000	0.000	0.000	0.000
366	A	367	SER	0	0.020	0.023	23.840	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	368	SER	0	0.016	0.003	23.955	0.015	0.015	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.018	0.006	20.491	0.021	0.021	0.000	0.000	0.000	0.000
369	A	370	LEU	0	-0.014	-0.002	18.017	0.035	0.035	0.000	0.000	0.000	0.000
370	A	371	CYS	0	-0.007	0.003	17.419	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	372	ILE	0	-0.009	-0.020	13.840	0.034	0.034	0.000	0.000	0.000	0.000
372	A	373	TYR	0	0.002	-0.024	9.621	0.151	0.151	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.050	0.028	8.237	0.092	0.092	0.000	0.000	0.000	0.000
374	A	375	GLN	0	0.017	0.006	5.657	-0.220	-0.220	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.014	-0.005	6.644	0.246	0.246	0.000	0.000	0.000	0.000
376	A	377	ILE	0	0.035	0.032	7.996	0.068	0.068	0.000	0.000	0.000	0.000
377	A	378	ARG	1	0.802	0.885	2.394	-8.170	-6.367	4.334	-1.514	-4.624	-0.007
378	A	379	LYS	1	0.794	0.883	6.411	-1.632	-1.632	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.015	-0.003	7.959	-0.047	-0.047	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.009	-0.004	9.352	-0.049	-0.049	0.000	0.000	0.000	0.000
381	A	382	LEU	0	0.019	0.007	5.497	-0.067	-0.067	0.000	0.000	0.000	0.000
382	A	383	TYR	0	-0.024	0.001	9.925	-0.114	-0.114	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.017	-0.001	12.724	-0.120	-0.120	0.000	0.000	0.000	0.000
384	A	385	LYS	1	0.794	0.900	10.319	-0.626	-0.626	0.000	0.000	0.000	0.000
385	A	386	ASN	0	-0.017	-0.030	9.393	-0.240	-0.240	0.000	0.000	0.000	0.000
386	A	387	HIS	0	-0.039	0.001	13.877	-0.136	-0.136	0.000	0.000	0.000	0.000
387	A	388	TYR	0	-0.104	-0.072	17.160	-0.060	-0.060	0.000	0.000	0.000	0.000
388	A	389	ASN	0	-0.036	-0.023	18.312	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	390	ASN	0	0.024	0.029	14.769	0.011	0.011	0.000	0.000	0.000	0.000
390	A	391	PRO	0	0.039	0.039	17.189	-0.050	-0.050	0.000	0.000	0.000	0.000
391	A	392	VAL	0	0.008	-0.005	18.213	0.021	0.021	0.000	0.000	0.000	0.000
392	A	393	ILE	0	-0.031	-0.017	14.841	0.010	0.010	0.000	0.000	0.000	0.000
393	A	394	TYR	0	0.043	0.038	17.827	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	395	ILE	0	-0.024	-0.007	13.425	0.027	0.027	0.000	0.000	0.000	0.000
395	A	396	THR	0	0.002	-0.031	17.149	-0.030	-0.030	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.770	-0.859	19.023	0.147	0.147	0.000	0.000	0.000	0.000
397	A	398	ASN	0	0.003	0.006	14.306	0.006	0.006	0.000	0.000	0.000	0.000
398	A	399	GLY	0	0.064	0.057	17.532	-0.034	-0.034	0.000	0.000	0.000	0.000
399	A	400	ARG	1	0.888	0.945	18.633	-0.093	-0.093	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.056	0.012	20.500	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	402	GLU	-1	-0.766	-0.856	23.939	0.076	0.076	0.000	0.000	0.000	0.000
402	A	403	PHE	0	0.045	0.009	26.597	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	ASN	0	-0.059	-0.015	30.121	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	405	ASP	-1	-0.786	-0.880	33.172	0.054	0.054	0.000	0.000	0.000	0.000
405	A	406	PRO	0	-0.049	-0.040	35.154	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	407	THR	0	-0.095	-0.058	37.365	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.003	0.023	32.497	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	409	SER	0	-0.031	-0.047	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	410	LEU	0	0.017	-0.006	35.121	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	GLN	0	0.015	-0.008	33.938	0.002	0.002	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.816	-0.874	32.284	0.016	0.016	0.000	0.000	0.000	0.000
412	A	413	SER	0	-0.024	-0.005	30.863	0.004	0.004	0.000	0.000	0.000	0.000
413	A	414	LEU	0	-0.059	-0.026	29.856	0.003	0.003	0.000	0.000	0.000	0.000
414	A	415	LEU	0	0.000	0.009	27.435	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	416	ASP	-1	-0.730	-0.837	24.558	0.024	0.024	0.000	0.000	0.000	0.000
416	A	417	THR	0	0.050	0.017	21.518	0.004	0.004	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.022	-0.003	19.777	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	419	ARG	1	0.744	0.872	18.641	-0.051	-0.051	0.000	0.000	0.000	0.000
419	A	420	ILE	0	0.033	0.022	17.521	0.002	0.002	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.819	-0.867	14.551	0.044	0.044	0.000	0.000	0.000	0.000
421	A	422	TYR	0	-0.032	-0.020	13.922	-0.010	-0.010	0.000	0.000	0.000	0.000
422	A	423	TYR	0	-0.026	-0.040	13.509	0.012	0.012	0.000	0.000	0.000	0.000
423	A	424	TYR	0	-0.007	-0.011	10.948	-0.024	-0.024	0.000	0.000	0.000	0.000
424	A	425	ARG	1	0.849	0.875	9.030	-0.196	-0.196	0.000	0.000	0.000	0.000
425	A	426	HIS	0	-0.049	-0.031	8.270	0.030	0.030	0.000	0.000	0.000	0.000
426	A	427	LEU	0	0.010	0.009	9.189	0.030	0.030	0.000	0.000	0.000	0.000
427	A	428	TYR	0	0.038	0.031	2.680	-3.238	-1.212	0.498	-0.890	-1.634	-0.011
428	A	429	TYR	0	-0.004	-0.022	2.324	-1.765	-0.750	0.893	-0.479	-1.429	0.005
429	A	430	VAL	0	-0.009	0.011	5.578	0.369	0.369	0.000	0.000	0.000	0.000
430	A	431	LEU	0	0.041	0.023	7.629	0.139	0.139	0.000	0.000	0.000	0.000
431	A	432	THR	0	-0.045	-0.021	2.344	-1.259	-0.115	1.261	-0.616	-1.789	0.000
432	A	433	ALA	0	-0.022	-0.016	5.316	0.425	0.489	-0.001	-0.001	-0.062	0.000
433	A	434	ILE	0	-0.027	-0.011	7.253	0.007	0.007	0.000	0.000	0.000	0.000
434	A	435	GLY	0	0.014	0.020	7.802	-0.072	-0.072	0.000	0.000	0.000	0.000
435	A	436	ASP	-1	-0.840	-0.894	3.717	1.135	1.910	0.007	-0.386	-0.395	-0.002
436	A	437	GLY	0	0.017	-0.001	7.009	0.098	0.098	0.000	0.000	0.000	0.000
437	A	438	VAL	0	-0.024	-0.004	9.693	-0.031	-0.031	0.000	0.000	0.000	0.000
438	A	439	ASN	0	0.015	0.015	12.155	-0.111	-0.111	0.000	0.000	0.000	0.000
439	A	440	VAL	0	0.004	0.004	11.961	0.002	0.002	0.000	0.000	0.000	0.000
440	A	441	LYS	1	0.889	0.933	15.154	-0.132	-0.132	0.000	0.000	0.000	0.000
441	A	442	GLY	0	0.042	0.018	17.536	-0.031	-0.031	0.000	0.000	0.000	0.000
442	A	443	TYR	0	-0.062	-0.054	13.647	0.028	0.028	0.000	0.000	0.000	0.000
443	A	444	PHE	0	-0.039	-0.005	17.612	-0.026	-0.026	0.000	0.000	0.000	0.000
444	A	445	ALA	0	0.007	0.011	19.498	0.021	0.021	0.000	0.000	0.000	0.000
445	A	446	TRP	0	-0.032	-0.004	20.424	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	447	SER	0	0.043	0.005	22.305	0.010	0.010	0.000	0.000	0.000	0.000
447	A	448	LEU	0	-0.014	-0.003	25.064	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	449	PHE	0	0.059	0.021	27.049	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.723	-0.842	29.124	0.064	0.064	0.000	0.000	0.000	0.000
450	A	451	ASN	0	-0.060	-0.048	28.479	0.001	0.001	0.000	0.000	0.000	0.000
451	A	452	MET	0	-0.029	0.021	31.940	0.002	0.002	0.000	0.000	0.000	0.000
452	A	453	GLU	-1	-0.864	-0.944	27.063	0.141	0.141	0.000	0.000	0.000	0.000
453	A	454	TRP	0	0.029	0.001	29.236	0.003	0.003	0.000	0.000	0.000	0.000
454	A	455	ASP	-1	-0.795	-0.893	32.426	0.121	0.121	0.000	0.000	0.000	0.000
455	A	456	SER	0	0.004	0.009	31.057	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	457	GLY	0	-0.007	0.023	33.303	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	458	TYR	0	-0.015	-0.028	33.533	0.004	0.004	0.000	0.000	0.000	0.000
458	A	459	THR	0	-0.038	-0.042	33.170	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	460	VAL	0	-0.041	-0.021	28.164	0.001	0.001	0.000	0.000	0.000	0.000
460	A	461	ARG	1	0.801	0.896	28.664	-0.054	-0.054	0.000	0.000	0.000	0.000
461	A	462	PHE	0	0.032	-0.017	21.813	0.005	0.005	0.000	0.000	0.000	0.000
462	A	463	GLY	0	-0.003	0.027	24.503	0.002	0.002	0.000	0.000	0.000	0.000
463	A	464	LEU	0	0.005	0.013	21.713	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	465	VAL	0	-0.046	-0.026	25.764	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	466	PHE	0	0.013	-0.001	29.608	0.007	0.007	0.000	0.000	0.000	0.000
466	A	467	VAL	0	-0.007	0.011	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	468	ASP	-1	-0.872	-0.956	34.976	0.030	0.030	0.000	0.000	0.000	0.000
468	A	469	PHE	0	0.012	-0.017	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.930	0.974	39.756	-0.034	-0.034	0.000	0.000	0.000	0.000
470	A	471	ASN	0	-0.010	0.006	42.093	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	472	ASN	0	-0.005	-0.002	42.631	0.000	0.000	0.000	0.000	0.000	0.000
472	A	473	LEU	0	0.023	0.023	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	474	LYS	1	0.884	0.945	38.078	-0.009	-0.009	0.000	0.000	0.000	0.000
474	A	475	ARG	1	0.808	0.900	34.661	-0.029	-0.029	0.000	0.000	0.000	0.000
475	A	476	HIS	0	-0.008	-0.017	34.232	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	477	PRO	0	0.039	0.010	29.698	0.005	0.005	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.802	0.903	26.814	-0.052	-0.052	0.000	0.000	0.000	0.000
478	A	479	LEU	0	0.005	0.003	24.292	-0.006	-0.006	0.000	0.000	0.000	0.000
479	A	480	SER	0	-0.032	-0.068	22.023	-0.012	-0.012	0.000	0.000	0.000	0.000
480	A	481	ALA	0	0.016	0.013	22.674	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	482	HIS	0	-0.011	0.002	25.033	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	483	TRP	0	-0.001	0.008	15.608	0.002	0.002	0.000	0.000	0.000	0.000
483	A	484	PHE	0	0.019	0.009	18.523	-0.015	-0.015	0.000	0.000	0.000	0.000
484	A	485	LYS	1	0.834	0.904	21.411	0.028	0.028	0.000	0.000	0.000	0.000
485	A	486	SER	0	-0.096	-0.055	21.666	-0.011	-0.011	0.000	0.000	0.000	0.000
486	A	487	PHE	0	0.002	0.004	14.156	-0.014	-0.014	0.000	0.000	0.000	0.000
487	A	488	LEU	0	-0.026	-0.021	19.485	-0.018	-0.018	0.000	0.000	0.000	0.000
488	A	489	LYS	1	0.976	1.014	21.797	0.094	0.094	0.000	0.000	0.000	0.000
489	A	490	LYS	1	0.928	0.966	22.637	0.167	0.167	0.000	0.000	0.000	0.000

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