FMO DATABASE

FMODB ID: GYN61

Calculation Name: 2QYG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ND47

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7085218.193233
FMO2-HF: Nuclear repulsion	6921831.468384
FMO2-HF: Total energy	-163386.72485
FMO2-MP2: Total energy	-163858.858398

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:MET)

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

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.
-13.749	-14.599	31.998	-6.188	-24.959	-0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.013

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	-0.054	-0.001	2.539	-1.629	0.296	0.345	-0.572	-1.697	-0.001
4	A	4	ASP	-1	-0.866	-0.946	4.452	-2.838	-2.794	-0.001	-0.030	-0.013	0.000
5	A	5	ASP	-1	-0.929	-0.985	1.989	-3.853	-4.797	7.645	-2.897	-3.804	-0.015
6	A	6	ILE	0	0.056	0.003	1.981	0.960	-0.699	9.488	-3.007	-4.821	-0.009
7	A	7	ALA	0	0.014	0.006	2.792	5.431	0.971	0.083	4.836	-0.459	-0.002
8	A	8	GLY	0	-0.050	-0.024	5.064	0.227	0.227	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.014	-0.006	2.287	-0.793	0.489	1.199	-0.475	-2.007	-0.006
10	A	10	TYR	0	-0.031	-0.004	5.627	0.086	0.086	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.016	-0.010	8.568	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.957	0.991	12.114	0.093	0.093	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.940	0.944	15.675	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.044	-0.025	18.290	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.891	-0.938	15.974	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.067	-0.028	13.829	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.853	-0.918	17.979	0.095	0.095	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	-0.036	18.517	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.847	-0.906	20.833	0.112	0.112	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.116	-0.056	19.122	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.027	-0.029	13.822	0.053	0.053	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.008	0.011	18.178	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.856	-0.892	17.547	0.159	0.159	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.001	-0.010	14.875	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.809	-0.877	16.735	0.115	0.115	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.021	0.005	14.233	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.870	-0.937	16.274	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.017	-0.015	10.343	0.027	0.027	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.809	-0.883	14.951	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.020	0.020	10.093	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.023	-0.012	11.418	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.026	-0.010	10.313	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.839	-0.939	7.650	-1.265	-1.265	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.036	0.007	8.308	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.028	-0.019	7.955	0.219	0.219	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.885	-0.945	3.889	-4.561	-4.163	0.003	-0.103	-0.298	0.000
37	A	37	ALA	0	-0.021	0.006	3.614	-0.466	0.113	0.015	-0.168	-0.426	-0.001
38	A	38	ALA	0	0.040	0.017	5.884	0.415	0.415	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.012	0.009	2.730	0.199	-0.254	2.444	-0.561	-1.429	0.002
40	A	40	HIS	0	0.027	-0.005	2.399	-2.018	-1.226	10.364	-3.128	-8.029	-0.024
41	A	41	LEU	0	-0.011	0.017	3.359	0.615	0.334	0.048	0.467	-0.235	0.000
42	A	42	CYS	0	-0.083	-0.030	6.124	-0.411	-0.411	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.001	0.006	3.493	-1.198	-0.538	0.248	-0.230	-0.678	0.000
44	A	44	GLU	-1	-0.901	-0.951	5.384	0.154	0.154	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.034	0.017	8.100	-0.275	-0.275	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.050	-0.051	9.087	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.029	-0.001	7.847	0.079	0.079	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.067	0.053	5.858	-0.192	-0.192	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.032	-0.039	5.947	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.009	-0.004	2.904	-1.475	-0.338	0.118	-0.310	-0.945	0.000
51	A	51	ARG	1	0.927	0.972	7.277	0.087	0.087	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.882	0.947	11.380	-0.122	-0.122	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.040	-0.036	12.832	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.013	0.008	12.630	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.028	-0.006	14.110	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.932	-0.967	13.574	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.862	-0.936	13.159	0.192	0.192	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.796	-0.891	9.410	0.237	0.237	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.004	0.011	11.215	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.867	0.916	4.250	-0.357	-0.227	-0.001	-0.010	-0.118	0.000
61	A	61	PRO	0	-0.015	-0.014	9.809	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.898	0.951	12.304	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.019	-0.003	12.889	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.020	0.026	8.082	0.041	0.041	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.020	0.009	10.036	-0.179	-0.179	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.823	0.913	8.502	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.031	0.002	7.880	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.059	-0.024	10.391	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.958	-0.989	13.807	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.005	-0.004	10.736	0.045	0.045	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.033	0.005	14.426	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.039	0.003	14.246	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.929	-0.941	16.356	-0.141	-0.141	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.026	-0.017	18.446	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.918	0.926	19.010	0.156	0.156	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.026	-0.009	20.728	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.040	-0.027	22.778	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.025	0.035	20.136	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.013	0.004	14.707	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.111	-0.073	20.255	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.030	-0.007	22.473	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.023	-0.005	22.411	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.036	0.001	18.884	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.975	-0.981	19.262	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.057	-0.015	13.865	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.029	0.024	11.545	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.034	0.014	10.955	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.914	0.955	13.065	0.189	0.189	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.006	0.005	14.490	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.006	0.003	14.671	0.038	0.038	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.037	0.022	15.025	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.027	-0.009	13.660	0.043	0.043	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.001	-0.002	15.485	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.034	-0.024	13.463	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.965	0.985	15.567	0.061	0.061	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.001	-0.004	11.506	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.025	0.028	14.791	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.032	-0.023	10.808	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.007	0.008	13.104	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.020	-0.056	13.219	0.080	0.080	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.015	0.024	13.465	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.018	0.003	16.401	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.023	-0.015	19.597	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.027	-0.015	14.079	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.003	-0.004	17.263	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.031	-0.007	21.077	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.027	0.009	23.979	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.895	0.950	25.412	-0.178	-0.178	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.079	0.029	25.063	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.010	-0.002	24.754	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.007	-0.003	21.928	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.043	0.053	20.317	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.037	0.006	19.813	0.022	0.022	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.047	-0.043	19.514	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.003	0.023	15.973	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.038	-0.038	15.190	0.041	0.041	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.041	16.534	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.034	0.043	16.316	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.907	-0.971	13.189	0.271	0.271	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.008	-0.004	10.836	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.021	-0.009	10.428	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.032	-0.026	12.416	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.034	-0.007	12.575	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.033	0.038	7.319	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.028	0.011	5.238	0.042	0.042	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.007	-0.019	7.443	-0.231	-0.231	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.038	-0.025	7.510	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.009	-0.001	11.312	0.071	0.071	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.041	-0.017	14.913	0.040	0.040	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.030	0.009	12.585	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.802	0.901	16.184	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	0.013	17.994	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.041	0.002	19.242	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.838	-0.911	21.056	0.070	0.070	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.028	0.002	20.777	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.808	0.881	20.209	-0.124	-0.124	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.002	-0.022	22.418	0.020	0.020	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.064	0.048	22.800	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.863	-0.947	25.609	0.073	0.073	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.001	0.003	26.030	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.031	-0.014	23.834	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.018	-0.007	26.878	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.032	-0.018	29.534	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.048	-0.007	29.567	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.107	-0.057	26.799	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.903	-0.954	32.676	0.072	0.072	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.030	0.022	34.831	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.043	-0.005	35.678	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.872	0.934	38.945	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.095	-0.050	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.037	0.016	41.573	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.009	-0.007	41.208	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	-0.002	44.429	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.033	0.021	45.803	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.008	-0.012	45.299	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.788	0.852	47.521	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.959	-0.970	50.219	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.895	0.957	50.376	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.005	-0.014	50.809	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.003	0.006	54.270	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.057	-0.007	52.358	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.031	-0.001	52.217	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.901	-0.940	51.946	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.819	0.889	51.917	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.004	0.037	48.688	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.026	-0.008	48.029	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.001	-0.018	49.177	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.023	0.000	46.052	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.040	0.003	50.196	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.087	-0.028	47.395	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.025	0.018	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.900	0.970	48.357	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.023	-0.012	54.214	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.026	0.003	50.077	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.009	0.003	48.234	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.026	-0.004	52.296	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.066	-0.027	55.690	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.035	0.021	57.037	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.098	0.027	58.399	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.010	-0.009	59.388	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.019	-0.005	61.092	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.025	0.002	53.300	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.046	0.018	59.080	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.946	-0.953	60.599	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.020	-0.012	58.354	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.014	0.005	57.631	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.033	-0.076	58.482	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.014	0.006	61.734	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.044	-0.020	57.393	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	TRP	0	0.013	-0.008	55.454	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.022	-0.015	59.482	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.054	-0.026	61.571	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.007	0.003	59.690	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.057	-0.009	53.772	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.796	-0.871	52.763	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.026	-0.021	48.964	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.011	0.023	52.181	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.898	0.939	44.699	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.727	-0.860	48.579	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.892	-0.976	46.374	0.030	0.030	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.936	-0.985	41.625	0.034	0.034	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.088	-0.039	43.161	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.034	-0.004	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.069	0.034	45.863	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.852	-0.920	48.008	0.034	0.034	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.014	-0.005	49.378	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.912	-0.956	51.806	0.030	0.030	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.008	-0.008	50.823	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.101	-0.043	54.127	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.062	0.064	53.929	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.014	-0.021	49.850	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.027	-0.023	53.361	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.921	-0.966	56.164	0.025	0.025	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.887	0.934	50.387	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.001	0.008	54.165	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.035	0.043	56.108	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.012	-0.002	59.662	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.036	-0.036	55.198	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.034	0.028	58.106	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.942	-0.979	58.854	0.021	0.021	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.058	-0.022	60.783	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	CYS	0	-0.043	0.003	57.736	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.975	0.966	59.504	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.920	0.967	62.356	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.074	0.033	61.752	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.045	-0.019	60.794	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.035	-0.012	62.451	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.884	-0.908	65.960	0.016	0.016	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.070	-0.038	63.094	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.002	0.009	65.193	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.051	-0.016	58.836	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.016	0.000	56.786	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.879	0.959	56.714	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.014	-0.008	51.016	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.006	-0.003	52.463	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.042	-0.026	45.951	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.050	0.023	49.579	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.024	43.440	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.003	0.000	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.044	-0.037	40.270	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.843	-0.908	41.814	0.045	0.045	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.923	-0.970	39.372	0.066	0.066	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.020	-0.029	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.944	-0.972	39.679	0.060	0.060	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.903	0.965	42.253	-0.047	-0.047	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.025	-0.004	39.481	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.026	-0.023	43.776	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.884	-0.943	45.551	0.041	0.041	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.016	-0.001	46.085	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	HIS	0	-0.024	-0.018	46.141	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.821	-0.893	48.082	0.041	0.041	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.017	0.017	51.269	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.046	0.035	50.419	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.018	-0.012	50.259	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.051	-0.021	52.941	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.060	-0.054	55.581	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.061	-0.027	56.213	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.032	0.003	51.493	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.017	-0.009	52.387	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.008	-0.035	47.154	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.026	0.029	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.050	-0.020	41.985	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.034	0.014	38.415	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.016	-0.009	37.956	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.001	-0.007	33.920	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.021	-0.013	28.220	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.032	-0.020	32.503	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.043	0.041	34.789	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.031	0.036	31.744	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.036	-0.012	28.692	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	SER	0	-0.053	-0.031	30.095	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.070	0.042	31.903	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.023	0.013	34.796	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.916	0.966	30.244	-0.107	-0.107	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.073	-0.027	35.368	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.067	0.042	37.605	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.909	0.957	37.829	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.883	0.932	34.928	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.042	-0.018	41.054	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.019	0.008	43.518	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.037	-0.021	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.052	-0.005	47.354	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.014	-0.018	44.900	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.010	0.015	40.166	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.005	-0.008	41.403	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.007	0.003	36.779	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.057	0.027	38.863	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.041	-0.032	35.326	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.007	0.010	35.189	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	PHE	0	0.030	-0.005	28.551	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.044	0.031	29.509	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.025	-0.013	29.398	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.029	-0.012	29.401	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.036	0.010	24.440	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.003	0.002	24.929	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.949	0.987	27.171	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.011	-0.011	25.089	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.047	0.015	25.124	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.010	-0.013	21.467	0.010	0.010	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.014	0.000	17.826	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.025	0.034	19.891	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.020	-0.015	20.392	0.011	0.011	0.000	0.000	0.000	0.000
303	A	303	HIS	0	0.044	0.048	22.722	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.044	0.004	25.215	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.945	0.942	25.293	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.006	0.004	22.907	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.025	-0.015	25.068	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.014	0.009	28.409	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.767	0.863	26.600	-0.078	-0.078	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.037	0.018	24.802	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.008	-0.001	28.982	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.761	0.869	32.533	-0.061	-0.061	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.014	-0.018	27.914	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.076	-0.040	31.726	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.005	-0.014	32.963	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.040	-0.007	35.018	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.738	-0.877	38.150	0.049	0.049	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.019	0.001	40.688	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	VAL	0	0.011	0.000	35.064	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.006	0.003	38.453	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.041	-0.002	35.284	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	PRO	0	0.011	-0.005	34.759	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.057	0.021	37.424	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	PHE	0	0.027	0.020	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.018	0.011	41.376	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.038	0.007	41.199	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.911	0.944	40.839	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	328	MET	0	0.012	0.017	38.924	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	MET	0	-0.111	-0.036	36.034	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.020	0.009	32.722	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.007	0.001	30.948	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.861	-0.942	34.164	0.010	0.010	0.000	0.000	0.000	0.000
333	A	333	HIS	0	0.033	-0.004	29.191	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.814	-0.899	28.062	0.027	0.027	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.006	-0.001	31.929	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.004	-0.013	35.058	0.003	0.003	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.881	-0.935	29.735	0.029	0.029	0.000	0.000	0.000	0.000
338	A	338	CYS	0	-0.056	-0.016	31.811	0.008	0.008	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.016	-0.003	33.305	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.925	0.956	33.323	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.013	0.025	31.137	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	CYS	0	-0.073	-0.033	32.603	0.004	0.004	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.016	-0.015	35.712	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.885	-0.916	31.193	0.051	0.051	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.003	0.009	34.593	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.003	-0.005	30.399	0.005	0.005	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.132	0.071	32.414	0.004	0.004	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.061	-0.031	32.672	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	349	ILE	0	-0.036	0.003	32.200	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.961	0.977	35.463	-0.051	-0.051	0.000	0.000	0.000	0.000
351	A	351	PRO	0	0.039	0.042	37.174	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	CYS	0	-0.032	-0.006	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.019	0.003	39.303	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.033	0.029	38.428	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.010	-0.015	40.061	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.012	0.000	40.199	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	GLY	0	0.014	0.020	40.616	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.051	0.011	42.373	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.090	-0.060	43.719	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.824	-0.889	46.160	0.016	0.016	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.015	-0.030	49.032	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.049	0.014	52.398	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ALA	0	-0.009	-0.004	53.568	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.078	-0.041	48.064	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LEU	0	0.039	0.033	49.097	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.847	-0.944	49.683	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.003	-0.002	45.126	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.022	0.013	44.136	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	TYR	0	0.048	0.025	45.113	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.940	0.972	46.676	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	371	LYS	1	0.831	0.907	41.685	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.046	-0.007	41.641	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.019	0.003	42.226	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.008	-0.009	43.959	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	ALA	0	0.065	0.009	46.322	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.879	-0.918	43.579	0.027	0.027	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.044	-0.033	43.343	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.021	0.000	44.042	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	PHE	0	0.014	-0.004	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.022	0.004	44.442	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	PRO	0	0.020	0.039	47.566	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	0.039	0.021	50.179	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.945	0.950	51.000	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.021	-0.005	52.486	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	0.034	0.018	53.773	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.036	-0.003	53.738	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.079	-0.035	56.255	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	HIS	0	-0.019	0.007	57.381	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	PRO	0	0.014	0.003	59.796	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.043	-0.010	63.170	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.035	0.035	63.008	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.013	-0.002	59.524	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ALA	0	0.042	0.025	60.300	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	ALA	0	0.056	0.023	62.117	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.024	0.008	59.014	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.003	0.025	57.410	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	THR	0	0.023	0.013	58.449	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.080	-0.053	58.546	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.001	0.000	53.316	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	ARG	1	0.875	0.940	56.574	-0.017	-0.017	0.000	0.000	0.000	0.000
401	A	401	GLN	0	0.062	0.029	58.403	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.004	-0.012	55.900	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	TRP	0	-0.024	-0.031	51.654	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.892	-0.950	56.205	0.011	0.011	0.000	0.000	0.000	0.000
405	A	405	ALA	0	-0.071	-0.019	58.406	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	ILE	0	0.025	0.005	52.713	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.053	-0.015	56.092	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.009	0.003	56.976	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	GLY	0	-0.051	-0.024	57.279	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	ILE	0	-0.065	-0.023	58.319	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	PRO	0	-0.004	0.005	57.862	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.057	0.012	55.786	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	PRO	0	-0.041	-0.043	58.030	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.905	-0.939	60.971	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	HIS	0	0.064	0.030	61.931	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	ALA	0	-0.015	-0.021	61.723	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.045	-0.011	63.766	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.076	-0.040	66.873	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	HIS	0	-0.015	0.007	64.838	0.001	0.001	0.000	0.000	0.000	0.000
420	A	420	PRO	0	0.015	0.002	65.446	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.829	-0.936	63.181	0.009	0.009	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.029	0.021	58.732	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ALA	0	0.007	0.010	61.078	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	ALA	0	-0.075	-0.044	62.773	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ALA	0	-0.002	-0.002	58.050	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.013	0.001	57.126	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	ARG	1	0.925	0.969	58.746	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	428	ALA	0	-0.054	-0.019	59.329	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	PHE	0	-0.053	-0.012	54.159	0.001	0.001	0.000	0.000	0.000	0.000

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