FMO DATABASE

FMODB ID: 17VYZ

Calculation Name: 2DC0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DC0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHD3

Base Structure: X-ray

Registration Date: 2023-06-26

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	434
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7725545.781089
FMO2-HF: Nuclear repulsion	7565617.61427
FMO2-HF: Total energy	-159928.166819
FMO2-MP2: Total energy	-160406.515781

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.
-19.962	-9.705	7.477	-5.975	-11.756	-0.024

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 : -0.002 / q_NPA : 0.011

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	LEU	0	0.018	-0.008	3.605	-0.914	1.242	-0.002	-1.155	-0.999	0.001
4	A	4	LEU	0	-0.009	-0.009	6.000	0.652	0.652	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.956	-0.976	2.556	-6.163	-1.924	2.651	-3.008	-3.882	-0.033
6	A	6	ALA	0	0.043	0.009	3.087	0.331	0.856	1.574	-0.551	-1.548	0.002
7	A	7	LYS	1	0.858	0.919	4.283	-1.110	-1.221	0.027	0.288	-0.204	0.001
8	A	8	ARG	1	0.979	1.002	7.042	-0.560	-0.560	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.021	-0.008	3.304	-1.067	-0.500	0.510	-0.207	-0.869	0.001
10	A	10	LEU	0	-0.015	0.004	6.975	-0.402	-0.402	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.870	-0.914	9.099	0.189	0.189	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.128	-0.077	10.291	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.020	0.017	11.653	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.885	0.942	8.405	-0.575	-0.575	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.022	0.008	4.166	-0.251	-0.129	-0.001	-0.013	-0.108	0.000
16	A	16	THR	0	-0.002	-0.005	6.905	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.046	0.027	6.931	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.009	0.010	8.308	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.010	0.003	6.370	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.014	-0.004	2.377	-0.741	-0.770	1.694	-0.226	-1.438	-0.001
21	A	21	LEU	0	-0.008	0.001	4.751	-0.378	-0.358	-0.001	-0.002	-0.016	0.000
22	A	22	GLU	-1	-0.776	-0.863	8.013	-0.571	-0.571	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.881	-0.930	3.044	-3.173	-2.710	0.072	-0.078	-0.457	0.000
24	A	24	ALA	0	-0.022	-0.014	6.355	0.126	0.126	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.035	-0.036	7.364	0.234	0.234	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.929	-0.951	9.208	-0.657	-0.657	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.847	0.924	7.204	1.054	1.054	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.023	-0.025	10.395	0.167	0.167	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.863	0.919	12.927	0.485	0.485	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.014	-0.003	12.953	0.067	0.067	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.055	-0.027	11.503	0.097	0.097	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.043	0.035	15.521	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.889	-0.944	17.994	-0.137	-0.137	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.746	0.861	15.615	0.097	0.097	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.058	-0.030	18.582	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.011	0.011	15.612	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.012	-0.013	13.859	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.010	0.004	17.990	0.018	0.018	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.022	-0.035	19.443	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.027	0.008	14.543	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.842	-0.900	17.789	-0.176	-0.176	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.765	-0.885	15.460	-0.400	-0.400	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.918	-0.944	16.479	-0.183	-0.183	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.024	-0.011	18.665	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.003	-0.002	13.670	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.802	0.833	13.524	0.414	0.414	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.931	0.971	15.249	0.137	0.137	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.832	-0.910	15.640	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.031	0.009	11.569	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.022	-0.004	13.422	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.012	0.004	15.656	0.030	0.030	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.038	0.019	13.046	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.022	-0.031	12.211	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.868	-0.933	13.718	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.859	-0.917	17.166	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.002	0.011	11.590	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.875	0.931	14.243	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.882	0.964	17.063	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.006	0.002	18.811	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.067	-0.030	19.196	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.013	-0.011	16.018	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.750	0.830	17.395	0.041	0.041	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.041	0.017	17.038	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.025	-0.020	14.814	0.029	0.029	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.009	-0.012	11.461	0.039	0.039	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.021	0.003	11.803	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.016	-0.008	10.591	0.095	0.095	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.013	0.006	6.585	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.009	0.018	5.732	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.003	-0.006	7.876	-0.172	-0.172	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.032	0.035	10.659	0.072	0.072	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.012	-0.019	13.470	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.859	0.942	17.106	0.071	0.071	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.815	-0.938	19.841	-0.117	-0.117	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.030	0.007	22.560	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.041	-0.019	20.987	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.029	0.028	22.837	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.022	-0.006	18.796	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.844	0.906	22.162	0.074	0.074	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.003	0.000	21.780	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.036	-0.004	16.873	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.015	0.014	23.122	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.015	-0.015	24.280	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.913	0.932	25.894	0.109	0.109	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.039	0.024	26.304	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.025	-0.010	26.601	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.005	-0.027	27.551	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYN	0	0.036	0.033	30.684	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.021	0.010	33.796	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.052	-0.021	34.460	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.021	0.004	30.240	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.009	-0.007	33.959	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.015	-0.003	34.179	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.000	0.000	29.118	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.033	0.001	29.068	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.790	-0.890	26.970	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.807	-0.881	22.870	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.025	0.026	23.677	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.837	0.920	24.178	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.049	0.016	21.151	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.025	0.007	19.462	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.799	0.909	19.809	0.049	0.049	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.907	0.982	20.327	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.029	0.019	14.871	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.881	0.904	16.665	0.079	0.079	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.886	-0.953	18.297	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.010	0.011	16.537	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.020	-0.011	15.701	0.028	0.028	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.023	0.009	12.353	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.021	-0.006	9.817	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.038	-0.026	11.598	-0.079	-0.079	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.029	0.004	9.512	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.016	0.009	13.972	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.834	0.948	15.803	0.156	0.156	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.011	-0.010	15.433	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.024	-0.027	18.284	0.031	0.031	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.046	-0.010	20.489	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.034	0.024	23.204	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.686	-0.794	26.149	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.008	0.002	29.270	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.070	-0.045	26.695	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.009	0.000	27.837	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.025	-0.004	28.945	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.022	-0.015	25.812	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.069	0.031	25.284	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.027	0.020	23.491	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.874	-0.924	24.421	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.030	-0.037	26.817	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.005	-0.001	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.077	-0.028	30.272	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.016	-0.016	25.348	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.031	0.044	26.238	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.039	-0.038	25.011	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.003	0.021	19.055	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.859	0.926	19.942	0.088	0.088	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.009	-0.022	17.445	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.051	0.023	12.791	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.039	-0.012	14.264	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.760	-0.863	16.091	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.002	0.000	19.042	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.047	-0.042	20.917	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.792	0.876	21.601	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.016	-0.005	22.222	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.010	0.026	18.853	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.069	0.008	19.880	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.024	-0.009	22.101	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.018	0.051	23.078	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.003	-0.040	18.989	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.063	0.027	18.133	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.039	0.025	17.168	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.001	-0.007	15.035	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.005	0.010	13.297	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.007	0.002	12.474	0.029	0.029	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.017	0.006	11.824	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.005	0.021	8.497	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.009	-0.005	7.538	0.114	0.114	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.055	-0.028	8.271	0.259	0.259	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.020	0.028	5.776	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.042	0.007	6.429	-0.443	-0.443	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.028	-0.008	6.981	0.291	0.291	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.045	-0.030	2.532	-1.136	-0.220	0.912	-0.326	-1.502	-0.001
162	A	162	ALA	0	-0.008	-0.009	6.057	0.185	0.185	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.022	-0.014	9.478	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.002	0.020	13.117	0.042	0.042	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.048	0.003	16.612	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.030	0.005	19.456	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.753	-0.872	22.796	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.031	-0.007	24.630	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.035	0.018	27.827	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.066	0.028	25.082	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.096	-0.038	23.336	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.045	0.028	18.118	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.799	0.849	18.960	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.041	0.028	20.041	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.046	-0.008	18.108	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.026	0.019	15.598	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.023	0.009	15.967	0.042	0.042	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.025	-0.021	18.027	0.022	0.022	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.051	-0.040	14.141	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.023	0.003	13.374	0.047	0.047	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.048	-0.014	9.893	0.122	0.122	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.005	0.004	11.436	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.011	-0.001	13.622	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.015	-0.006	16.510	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.783	0.896	18.634	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.039	0.010	21.042	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.011	-0.037	23.600	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.038	-0.047	26.903	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.054	-0.028	28.519	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.783	0.891	24.016	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.007	0.012	21.100	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.001	-0.004	24.281	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.031	0.005	25.136	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.908	-0.957	27.243	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	-0.029	27.687	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.022	-0.005	25.938	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.007	-0.001	27.674	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.041	-0.011	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.066	-0.036	29.809	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.003	-0.031	31.802	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	ARG	1	1.014	0.998	32.453	0.022	0.022	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.067	-0.023	33.172	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.022	0.002	31.487	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.787	-0.863	28.265	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.021	0.012	24.952	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.006	22.107	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.029	0.003	19.658	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.023	-0.001	14.101	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.026	-0.012	13.433	0.033	0.033	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.020	-0.035	9.756	-0.090	-0.090	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.947	0.961	3.288	-5.679	-4.290	0.041	-0.697	-0.733	0.006
212	A	212	SER	0	0.013	-0.007	7.283	0.249	0.249	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.008	-0.004	9.203	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.822	0.887	5.622	0.281	0.281	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.755	-0.883	7.467	-0.718	-0.718	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.018	-0.005	10.734	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.007	0.013	13.888	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.023	0.014	10.536	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.005	-0.013	11.802	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.011	-0.035	14.562	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.810	-0.884	17.829	0.035	0.035	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.049	-0.022	15.700	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.074	-0.046	16.738	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.010	-0.009	19.800	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.098	-0.045	21.788	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.877	-0.924	22.799	0.010	0.010	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.026	-0.005	21.931	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.053	-0.039	20.948	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.021	0.007	21.569	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.025	-0.006	17.390	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.928	-0.957	21.858	0.055	0.055	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.022	-0.010	22.931	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.009	-0.012	22.067	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.043	-0.035	24.407	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.050	-0.012	27.306	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.029	0.033	24.797	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.005	-0.005	27.859	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.024	-0.005	23.682	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.033	0.017	29.369	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.006	-0.015	29.879	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.009	31.279	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.025	-0.003	33.907	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.720	-0.829	35.914	0.027	0.027	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.061	-0.017	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.038	-0.047	30.635	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.946	-0.942	34.509	0.028	0.028	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.015	0.007	37.168	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.839	0.916	33.638	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.032	-0.013	29.029	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.060	0.033	30.391	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.032	-0.004	31.132	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.803	-0.892	28.045	0.065	0.065	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.002	0.015	25.508	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.861	0.930	27.616	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.825	0.902	29.882	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.015	-0.002	24.537	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.018	-0.010	25.913	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	THR	0	0.009	-0.015	27.236	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.854	0.923	22.935	-0.128	-0.128	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.003	0.011	22.681	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.031	-0.025	25.892	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.936	-0.971	29.028	0.059	0.059	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.849	-0.909	25.572	0.108	0.108	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.040	-0.028	24.228	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.060	0.035	27.240	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.009	0.006	28.268	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.080	-0.033	22.727	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.826	0.906	25.808	-0.075	-0.075	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.030	0.021	26.386	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.823	-0.874	28.503	0.045	0.045	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.004	-0.003	29.485	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.792	0.867	32.026	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.899	-0.943	34.145	0.037	0.037	0.000	0.000	0.000	0.000
274	A	274	VAL	0	-0.061	-0.038	34.193	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.056	-0.043	37.005	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.061	-0.057	33.677	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.035	0.020	37.545	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.026	-0.017	35.378	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.898	-0.951	39.511	0.013	0.013	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.021	0.013	41.779	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.019	0.003	36.143	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	TYR	0	0.027	0.016	34.933	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.859	-0.923	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.018	0.021	39.482	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.037	0.012	31.209	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.054	-0.035	36.614	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.895	0.939	37.559	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.023	0.024	37.171	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.005	-0.003	33.082	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.840	0.927	36.338	0.012	0.012	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.004	0.018	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.758	-0.826	36.408	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.027	0.012	35.073	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.026	-0.021	36.652	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.822	0.910	39.849	0.015	0.015	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.078	-0.013	34.533	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	HIS	0	-0.002	-0.009	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.869	-0.926	38.511	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.852	0.896	41.657	0.033	0.033	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.022	0.009	38.789	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.022	0.018	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.935	0.975	42.076	0.023	0.023	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.896	-0.940	43.339	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	304	HIS	1	0.848	0.928	40.571	0.038	0.038	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.066	0.047	40.428	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.886	-0.953	40.484	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.030	0.015	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.015	-0.013	34.832	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.026	-0.040	33.587	0.003	0.003	0.000	0.000	0.000	0.000
310	A	310	PRO	0	0.012	-0.017	35.835	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.047	0.030	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.040	0.019	32.310	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.898	0.945	35.362	0.034	0.034	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.862	-0.921	38.925	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.030	-0.004	36.374	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.011	-0.008	36.145	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.010	-0.012	39.339	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.016	-0.005	41.025	0.002	0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.013	0.000	41.013	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.050	-0.027	41.893	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.056	-0.012	44.882	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.056	0.010	42.480	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	THR	0	0.009	-0.028	46.422	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.767	-0.874	47.330	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.813	0.892	48.299	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.819	-0.891	46.268	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.067	-0.050	39.804	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.821	0.866	44.622	0.006	0.006	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.787	-0.863	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.003	0.005	41.749	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.016	-0.021	41.619	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.033	-0.015	43.094	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.910	-0.968	43.495	0.006	0.006	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.824	0.910	35.345	0.004	0.004	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.836	-0.895	40.141	0.006	0.006	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.033	-0.006	42.194	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.018	0.018	38.963	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.798	0.869	35.553	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.011	-0.017	38.529	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.817	-0.921	39.578	0.018	0.018	0.000	0.000	0.000	0.000
341	A	341	LEU	0	0.038	0.024	32.181	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.036	-0.019	35.560	0.002	0.002	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.886	0.926	37.212	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.031	0.031	35.379	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.015	0.003	30.348	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.900	0.961	34.119	-0.022	-0.022	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.025	-0.006	36.160	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.027	-0.010	31.724	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.841	-0.900	27.708	0.051	0.051	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.007	-0.018	26.212	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.039	-0.001	28.085	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.004	0.004	23.783	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.008	-0.002	25.806	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	354	PRO	0	0.021	0.027	24.544	0.005	0.005	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.043	-0.009	20.782	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.030	-0.023	21.240	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	PRO	0	0.037	0.030	25.510	0.008	0.008	0.000	0.000	0.000	0.000
358	A	358	LEU	0	0.020	-0.001	26.850	0.002	0.002	0.000	0.000	0.000	0.000
359	A	359	PRO	0	0.030	0.029	23.068	0.003	0.003	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.015	0.012	21.303	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.023	0.024	23.310	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.027	0.002	25.694	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.033	-0.007	24.426	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.009	0.000	27.890	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.077	-0.041	29.843	0.003	0.003	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.924	-0.967	31.772	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.893	-0.927	34.505	0.005	0.005	0.000	0.000	0.000	0.000
368	A	368	VAL	0	-0.053	-0.035	30.616	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.835	-0.915	33.582	0.016	0.016	0.000	0.000	0.000	0.000
370	A	370	LEU	0	-0.036	-0.015	32.421	0.005	0.005	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.849	-0.919	34.992	0.037	0.037	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.051	-0.042	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.015	0.022	38.580	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	ARG	1	0.796	0.867	37.263	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	375	LYS	1	0.871	0.928	35.689	-0.014	-0.014	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.051	0.034	35.855	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	HIS	0	0.000	-0.017	27.771	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.917	0.936	31.503	0.008	0.008	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.791	-0.884	32.013	0.013	0.013	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.026	0.033	32.096	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	PHE	0	-0.002	-0.014	25.906	0.005	0.005	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.055	-0.009	27.783	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	THR	0	-0.020	-0.041	29.965	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	LEU	0	0.031	0.027	27.972	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.002	-0.001	24.899	0.003	0.003	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.029	-0.010	27.999	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	PRO	0	0.046	0.037	30.667	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.055	0.014	27.731	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.067	-0.033	27.584	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.016	-0.002	29.431	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.003	-0.015	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.009	0.000	30.252	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.019	0.021	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	PRO	0	-0.039	0.015	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	THR	0	-0.036	-0.032	23.479	0.006	0.006	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.022	0.003	16.189	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.009	0.010	18.577	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.017	0.005	15.253	0.002	0.002	0.000	0.000	0.000	0.000
399	A	399	PRO	0	0.000	0.001	12.932	-0.030	-0.030	0.000	0.000	0.000	0.000
400	A	400	PHE	0	0.003	0.004	16.185	0.008	0.008	0.000	0.000	0.000	0.000
401	A	401	ALA	0	-0.007	0.011	18.712	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.876	0.931	15.561	-0.236	-0.236	0.000	0.000	0.000	0.000
403	A	403	VAL	0	0.032	0.009	20.526	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.818	-0.898	22.998	0.050	0.050	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.025	0.031	20.683	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	406	MET	0	-0.034	-0.013	19.010	0.026	0.026	0.000	0.000	0.000	0.000
407	A	407	PRO	0	-0.045	-0.022	15.642	0.013	0.013	0.000	0.000	0.000	0.000
408	A	408	VAL	0	0.028	0.021	17.982	-0.031	-0.031	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.020	-0.002	18.907	0.023	0.023	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.044	-0.021	19.512	-0.018	-0.018	0.000	0.000	0.000	0.000
411	A	411	GLN	0	0.002	-0.026	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	412	VAL	0	0.017	0.010	20.624	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	VAL	0	-0.012	-0.009	23.388	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.075	0.032	26.364	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.033	0.010	27.633	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	TYR	0	0.023	-0.012	29.288	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	-0.005	0.005	29.074	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.930	-0.963	27.551	0.032	0.032	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.749	-0.862	22.839	0.016	0.016	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.054	0.024	21.983	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	LYS	1	0.897	0.950	22.065	-0.042	-0.042	0.000	0.000	0.000	0.000
422	A	422	VAL	0	-0.021	-0.003	21.155	0.007	0.007	0.000	0.000	0.000	0.000
423	A	423	LEU	0	-0.016	-0.010	16.814	0.010	0.010	0.000	0.000	0.000	0.000
424	A	424	ALA	0	0.028	0.026	17.996	0.012	0.012	0.000	0.000	0.000	0.000
425	A	425	LEU	0	-0.018	-0.016	19.564	0.012	0.012	0.000	0.000	0.000	0.000
426	A	426	GLY	0	0.009	-0.003	17.909	0.011	0.011	0.000	0.000	0.000	0.000
427	A	427	GLY	0	0.031	0.017	15.106	0.023	0.023	0.000	0.000	0.000	0.000
428	A	428	TRP	0	-0.025	-0.021	16.072	0.023	0.023	0.000	0.000	0.000	0.000
429	A	429	LEU	0	0.013	-0.001	18.664	0.010	0.010	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.808	-0.901	11.123	0.270	0.270	0.000	0.000	0.000	0.000
431	A	431	ALA	0	-0.061	-0.028	14.335	0.037	0.037	0.000	0.000	0.000	0.000
432	A	432	ARG	1	0.826	0.910	15.303	-0.134	-0.134	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.018	0.013	16.618	-0.018	-0.018	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.022	-0.007	13.768	0.009	0.009	0.000	0.000	0.000	0.000

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