FMO DATABASE

FMODB ID: R8838

Calculation Name: 3H6E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6E

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G9H7

Base Structure: X-ray

Registration Date: 2023-09-21

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	462
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8519928.509308
FMO2-HF: Nuclear repulsion	8343209.685657
FMO2-HF: Total energy	-176718.823651
FMO2-MP2: Total energy	-177239.308728

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-17.115	-7.023	11.538	-8.975	-12.656	-0.02

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.007

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	8	VAL	0	0.002	0.018	3.805	-1.292	0.578	-0.029	-0.904	-0.937	0.000
4	A	9	ILE	0	-0.021	-0.007	6.071	0.256	0.256	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.828	-0.922	9.683	-0.337	-0.337	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.014	0.003	12.232	0.061	0.061	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.141	0.058	15.576	0.003	0.003	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.790	0.888	17.902	0.090	0.090	0.000	0.000	0.000	0.000
9	A	14	THR	0	0.000	-0.009	21.423	0.010	0.010	0.000	0.000	0.000	0.000
10	A	15	LEU	0	-0.022	-0.021	18.305	0.014	0.014	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.005	0.019	16.089	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.879	0.937	12.646	0.205	0.205	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.031	0.033	9.102	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.021	-0.003	7.776	0.038	0.038	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.036	0.032	3.177	-0.585	-0.244	0.015	-0.116	-0.241	0.000
16	A	21	TRP	0	0.008	-0.011	2.715	-2.694	-0.707	0.586	-0.990	-1.584	0.010
17	A	22	ASP	-1	-0.760	-0.883	2.789	-2.195	-0.265	0.575	-1.100	-1.405	-0.008
18	A	23	LEU	0	-0.044	-0.038	3.169	-1.929	-1.340	0.028	-0.141	-0.478	-0.001
19	A	24	ASP	-1	-0.888	-0.923	5.108	-0.775	-0.685	-0.001	-0.001	-0.087	0.000
20	A	25	GLY	0	-0.082	-0.047	5.239	0.082	0.082	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.873	0.942	6.198	0.599	0.599	0.000	0.000	0.000	0.000
22	A	27	MET	0	-0.089	-0.034	6.828	0.170	0.170	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.047	-0.036	5.254	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.849	-0.925	8.291	0.251	0.251	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.952	0.959	9.108	0.042	0.042	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.032	0.004	11.615	0.021	0.021	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.023	-0.021	13.918	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.903	0.927	16.817	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.011	0.004	19.765	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	35	SER	0	-0.011	0.000	20.538	0.014	0.014	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.037	-0.006	22.774	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.004	-0.004	26.059	0.002	0.002	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.011	0.007	27.727	0.007	0.007	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.857	-0.938	29.727	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.076	-0.059	31.998	0.004	0.004	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.901	-0.952	34.717	0.003	0.003	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.011	0.008	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.078	-0.029	33.011	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.998	0.998	30.834	0.035	0.035	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.852	0.930	28.473	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.005	-0.008	22.473	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.801	-0.913	23.915	0.032	0.032	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.010	-0.011	21.362	0.005	0.005	0.000	0.000	0.000	0.000
44	A	49	PRO	0	-0.006	-0.012	21.007	0.012	0.012	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.803	-0.903	21.798	0.080	0.080	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.053	-0.025	17.286	0.011	0.011	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.033	0.010	17.157	0.010	0.010	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.862	0.958	17.144	-0.055	-0.055	0.000	0.000	0.000	0.000
49	A	54	TRP	0	0.041	0.033	14.671	0.032	0.032	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.015	-0.029	11.770	0.022	0.022	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.020	-0.005	12.942	0.056	0.056	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.944	-0.951	14.899	0.275	0.275	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.089	-0.056	11.294	0.056	0.056	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.002	-0.003	8.304	0.052	0.052	0.000	0.000	0.000	0.000
55	A	60	SER	0	-0.002	-0.004	10.550	0.182	0.182	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.846	0.957	11.763	-0.237	-0.237	0.000	0.000	0.000	0.000
57	A	62	TYR	0	-0.102	-0.054	6.734	-0.128	-0.128	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.031	0.021	7.969	0.496	0.496	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.934	-0.952	10.610	0.816	0.816	0.000	0.000	0.000	0.000
60	A	65	HIS	0	-0.039	-0.020	5.482	0.009	0.009	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.004	0.000	5.981	0.254	0.254	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.003	-0.002	2.722	-0.758	1.075	0.515	-0.949	-1.399	0.007
63	A	68	THR	0	0.015	0.003	3.585	-4.086	-3.278	0.016	-0.293	-0.530	0.001
64	A	69	THR	0	-0.052	-0.032	1.991	-2.776	-2.791	2.661	-0.945	-1.701	0.000
65	A	70	ILE	0	0.006	0.011	2.215	-1.906	-1.532	5.214	-3.092	-2.495	-0.027
66	A	71	VAL	0	0.005	0.002	4.170	-0.074	0.078	-0.001	-0.017	-0.133	0.000
67	A	72	PRO	0	0.013	-0.005	6.724	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.009	0.006	9.561	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.010	0.007	12.148	0.060	0.060	0.000	0.000	0.000	0.000
70	A	75	HIS	1	0.865	0.955	15.872	0.102	0.102	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.032	0.004	18.998	0.007	0.007	0.000	0.000	0.000	0.000
72	A	77	ALA	0	0.000	-0.003	21.702	0.012	0.012	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.021	0.004	22.787	0.012	0.012	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.043	-0.011	22.837	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.007	0.001	22.630	0.010	0.010	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.053	0.026	24.567	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.042	-0.013	22.225	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.056	0.018	26.701	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.921	-0.959	29.435	0.031	0.031	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.021	-0.008	25.754	0.007	0.007	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.954	0.978	24.687	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.034	-0.014	23.415	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.021	-0.007	25.477	0.006	0.006	0.000	0.000	0.000	0.000
84	A	89	PHE	0	-0.006	-0.020	27.818	0.003	0.003	0.000	0.000	0.000	0.000
85	A	90	PRO	0	0.001	0.007	26.013	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	91	PRO	0	0.019	0.025	23.335	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.034	0.023	26.636	0.004	0.004	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.828	-0.900	27.153	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	94	TYR	0	-0.022	-0.016	24.024	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.967	-1.000	28.616	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	96	GLN	0	-0.092	-0.038	30.993	0.006	0.006	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.005	0.012	33.210	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	98	ILE	0	0.018	0.002	34.014	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.015	-0.003	37.949	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.882	-0.944	41.696	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.008	-0.016	43.891	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	0.023	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	103	MET	0	0.019	0.011	36.065	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.007	-0.009	40.739	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.891	-0.947	43.430	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.045	-0.038	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.891	0.915	36.857	0.053	0.053	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.074	-0.018	41.067	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	109	GLN	0	0.028	0.003	38.769	0.001	0.001	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.776	0.869	34.563	0.069	0.069	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.779	-0.884	36.717	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	112	PRO	0	-0.017	-0.019	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.044	0.017	34.005	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.001	0.002	36.012	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.853	0.905	36.042	0.076	0.076	0.000	0.000	0.000	0.000
111	A	116	THR	0	0.056	0.024	32.727	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.002	0.019	31.310	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.046	-0.066	30.888	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.038	0.021	31.725	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.024	-0.004	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.064	-0.037	30.544	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	PRO	0	-0.013	-0.009	34.093	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.869	-0.939	33.053	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.050	0.022	30.827	0.001	0.001	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.016	-0.017	28.257	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.020	0.000	28.695	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.051	0.008	24.540	0.005	0.005	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.018	0.011	29.171	0.007	0.007	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.015	0.010	32.414	0.005	0.005	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.033	-0.018	27.482	0.012	0.012	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.005	0.005	29.484	0.005	0.005	0.000	0.000	0.000	0.000
127	A	132	TRP	0	0.014	0.007	32.976	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	TRP	0	0.024	0.006	35.122	0.003	0.003	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.012	-0.010	30.866	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.795	-0.894	35.385	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.058	-0.038	37.620	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.039	-0.016	36.237	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.074	-0.037	34.762	0.003	0.003	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.035	0.023	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.901	-0.954	38.309	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.060	-0.038	32.837	0.000	0.000	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.004	-0.002	31.390	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.044	-0.016	33.802	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	144	ASN	0	-0.015	-0.006	34.200	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.050	-0.008	29.899	0.003	0.003	0.000	0.000	0.000	0.000
141	A	146	THR	0	-0.031	0.001	25.033	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.020	-0.030	26.352	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.017	0.018	19.107	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.017	0.015	19.392	0.008	0.008	0.000	0.000	0.000	0.000
145	A	150	TRP	0	-0.013	-0.011	18.262	0.013	0.013	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.031	0.014	14.494	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.020	-0.005	14.733	0.026	0.026	0.000	0.000	0.000	0.000
148	A	153	TYR	0	0.001	-0.009	16.410	0.032	0.032	0.000	0.000	0.000	0.000
149	A	154	TRP	0	0.005	-0.021	13.746	0.045	0.045	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.031	0.013	12.546	0.039	0.039	0.000	0.000	0.000	0.000
151	A	156	TRP	0	-0.019	-0.016	13.517	0.040	0.040	0.000	0.000	0.000	0.000
152	A	157	PHE	0	-0.046	-0.018	14.791	0.028	0.028	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.000	-0.008	9.615	0.035	0.035	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.004	0.028	13.319	0.046	0.046	0.000	0.000	0.000	0.000
155	A	160	GLY	0	-0.001	0.003	14.906	0.002	0.002	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.825	0.909	16.290	0.034	0.034	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.008	0.000	17.875	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.009	-0.017	17.239	0.001	0.001	0.000	0.000	0.000	0.000
159	A	164	SER	0	0.002	-0.011	19.573	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	GLU	-1	-0.747	-0.859	15.535	-0.313	-0.313	0.000	0.000	0.000	0.000
161	A	166	VAL	0	0.040	0.018	18.746	0.016	0.016	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.077	-0.060	17.490	0.010	0.010	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.012	-0.012	18.225	0.015	0.015	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.026	0.000	20.743	0.018	0.018	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.020	0.033	23.179	0.015	0.015	0.000	0.000	0.000	0.000
166	A	171	CYS	0	-0.035	0.000	22.522	0.005	0.005	0.000	0.000	0.000	0.000
167	A	172	HIS	1	0.882	0.943	24.734	0.130	0.130	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.028	-0.002	26.598	0.012	0.012	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.749	-0.818	28.701	-0.071	-0.071	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.018	-0.007	27.600	0.006	0.006	0.000	0.000	0.000	0.000
171	A	176	TRP	0	0.015	0.015	25.977	0.000	0.000	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.761	-0.869	29.353	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.048	-0.029	28.335	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.054	-0.065	29.211	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.958	-0.969	31.380	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.038	0.004	27.892	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.800	-0.891	28.135	-0.092	-0.092	0.000	0.000	0.000	0.000
178	A	183	PHE	0	-0.021	-0.036	26.582	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.051	-0.022	30.611	0.004	0.004	0.000	0.000	0.000	0.000
180	A	185	PRO	0	-0.015	-0.022	33.526	0.004	0.004	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.051	-0.019	34.393	0.005	0.005	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.022	0.014	32.014	0.004	0.004	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.857	0.923	32.900	0.081	0.081	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.881	0.949	35.546	0.051	0.051	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.053	-0.017	36.492	0.004	0.004	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.003	0.013	36.323	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.040	-0.031	31.934	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.011	-0.015	30.391	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.030	-0.012	30.078	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.897	0.962	30.495	0.034	0.034	0.000	0.000	0.000	0.000
191	A	196	PHE	0	-0.049	-0.009	24.633	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	ALA	0	-0.002	0.019	22.419	0.003	0.003	0.000	0.000	0.000	0.000
193	A	198	PRO	0	0.002	-0.005	22.517	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	199	ILE	0	0.008	0.003	21.306	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	200	VAL	0	-0.043	-0.014	15.878	0.010	0.010	0.000	0.000	0.000	0.000
196	A	201	ARG	1	0.903	0.966	16.163	0.265	0.265	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.034	0.010	13.051	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.019	-0.003	10.440	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.856	-0.916	10.644	-0.311	-0.311	0.000	0.000	0.000	0.000
200	A	205	THR	0	-0.030	-0.017	10.319	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	206	VAL	0	-0.067	-0.033	11.668	0.036	0.036	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.019	0.007	12.149	0.014	0.014	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.035	0.035	11.460	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	LEU	0	0.019	0.011	9.242	-0.083	-0.083	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.004	0.000	11.923	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.037	0.030	15.063	0.049	0.049	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.010	-0.015	17.015	0.027	0.027	0.000	0.000	0.000	0.000
208	A	213	ILE	0	-0.023	-0.008	12.746	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.016	-0.028	12.504	0.035	0.035	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.908	-0.933	13.517	0.481	0.481	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.882	0.946	16.265	-0.280	-0.280	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.059	-0.032	11.772	0.030	0.030	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.043	0.015	12.699	0.074	0.074	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.021	0.007	7.219	0.214	0.214	0.000	0.000	0.000	0.000
215	A	220	SER	0	0.050	0.016	9.638	-0.296	-0.296	0.000	0.000	0.000	0.000
216	A	221	PRO	0	0.027	-0.013	10.390	0.052	0.052	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.938	-0.963	10.883	0.543	0.543	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.077	-0.025	5.616	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	224	GLN	0	0.025	0.009	6.766	-0.388	-0.388	0.000	0.000	0.000	0.000
220	A	225	VAL	0	0.009	0.012	6.678	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.021	0.009	6.419	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.003	-0.001	9.735	0.061	0.061	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.005	0.017	10.723	0.040	0.040	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.059	-0.042	11.659	0.029	0.029	0.000	0.000	0.000	0.000
225	A	230	HIS	0	0.053	0.021	14.182	0.034	0.034	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.805	-0.937	15.298	-0.271	-0.271	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.052	-0.031	15.828	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	233	ASN	0	-0.010	-0.019	16.400	0.015	0.015	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.043	0.037	12.213	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.058	0.018	13.647	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.004	0.006	16.031	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.024	-0.007	11.030	0.025	0.025	0.000	0.000	0.000	0.000
233	A	238	ALA	0	0.029	0.016	12.973	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.045	0.034	13.870	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.904	0.944	16.008	0.446	0.446	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.038	0.013	14.081	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.002	0.010	14.951	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.001	-0.019	17.917	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.904	-0.950	20.201	-0.248	-0.248	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.075	-0.018	19.894	0.023	0.023	0.000	0.000	0.000	0.000
241	A	246	ALA	0	0.005	-0.007	18.673	0.018	0.018	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.899	-0.961	19.734	-0.324	-0.324	0.000	0.000	0.000	0.000
243	A	248	ASN	0	-0.150	-0.060	21.813	0.036	0.036	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.797	-0.901	24.729	-0.178	-0.178	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.010	0.005	24.059	0.003	0.003	0.000	0.000	0.000	0.000
246	A	251	THR	0	0.009	-0.021	25.980	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	252	VAL	0	0.001	0.017	20.803	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.001	-0.006	24.167	0.012	0.012	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.009	0.017	23.010	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.012	-0.015	24.933	0.018	0.018	0.000	0.000	0.000	0.000
251	A	256	GLY	0	0.035	-0.001	25.951	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	257	THR	0	-0.015	-0.012	28.197	0.005	0.005	0.000	0.000	0.000	0.000
253	A	258	TRP	0	0.005	-0.005	28.122	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	PHE	0	-0.021	0.004	28.189	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.016	-0.021	25.456	0.008	0.008	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.013	0.024	26.702	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	262	MET	0	-0.009	-0.014	21.444	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	ARG	1	0.861	0.905	25.077	0.139	0.139	0.000	0.000	0.000	0.000
259	A	264	LEU	0	-0.025	-0.027	21.114	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	265	PRO	0	-0.010	0.006	25.034	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.036	0.017	26.706	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.051	-0.022	28.249	0.002	0.002	0.000	0.000	0.000	0.000
263	A	268	PRO	0	0.019	-0.002	30.646	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.006	0.000	31.065	0.006	0.006	0.000	0.000	0.000	0.000
265	A	270	ASP	-1	-0.863	-0.935	33.651	-0.094	-0.094	0.000	0.000	0.000	0.000
266	A	271	THR	0	0.028	0.016	31.168	0.001	0.001	0.000	0.000	0.000	0.000
267	A	272	ALA	0	-0.017	0.009	34.561	0.002	0.002	0.000	0.000	0.000	0.000
268	A	273	THR	0	-0.019	-0.001	37.327	0.006	0.006	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.067	-0.026	33.055	0.002	0.002	0.000	0.000	0.000	0.000
270	A	275	PRO	0	0.029	-0.001	37.418	0.004	0.004	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.856	-0.931	36.988	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.039	-0.026	38.024	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	ARG	1	0.845	0.926	39.226	0.079	0.079	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.750	-0.842	34.395	-0.095	-0.095	0.000	0.000	0.000	0.000
275	A	280	CYS	0	-0.015	-0.002	33.150	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	281	LEU	0	-0.062	-0.040	27.798	0.005	0.005	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.013	-0.007	28.433	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	283	ASN	0	-0.001	0.020	23.540	0.006	0.006	0.000	0.000	0.000	0.000
279	A	284	VAL	0	0.037	0.038	21.993	0.006	0.006	0.000	0.000	0.000	0.000
280	A	285	ASP	-1	-0.790	-0.891	19.672	-0.297	-0.297	0.000	0.000	0.000	0.000
281	A	286	VAL	0	0.025	-0.009	14.503	0.017	0.017	0.000	0.000	0.000	0.000
282	A	287	HIS	0	-0.065	-0.043	17.099	0.019	0.019	0.000	0.000	0.000	0.000
283	A	288	GLY	0	-0.021	-0.029	19.872	0.023	0.023	0.000	0.000	0.000	0.000
284	A	289	ARG	1	0.871	0.941	22.689	0.258	0.258	0.000	0.000	0.000	0.000
285	A	290	PRO	0	0.032	0.012	24.308	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	291	VAL	0	-0.020	-0.009	22.483	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	PRO	0	-0.004	0.006	25.930	0.008	0.008	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.027	-0.020	27.133	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.031	0.025	29.224	0.011	0.011	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.831	0.926	29.693	0.098	0.098	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.091	0.038	31.782	0.008	0.008	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.033	0.021	32.737	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.085	0.027	33.459	0.005	0.005	0.000	0.000	0.000	0.000
294	A	299	GLY	0	0.006	-0.003	32.297	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.908	0.953	33.233	0.067	0.067	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.790	-0.874	35.628	-0.067	-0.067	0.000	0.000	0.000	0.000
297	A	302	ILE	0	0.020	0.000	34.644	0.004	0.004	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.982	-0.991	35.628	-0.055	-0.055	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.020	-0.011	37.930	0.005	0.005	0.000	0.000	0.000	0.000
300	A	305	LEU	0	-0.045	-0.012	40.982	0.003	0.003	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.048	-0.030	37.336	0.003	0.003	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.959	-0.961	41.333	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	308	ILE	0	0.014	-0.011	39.363	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.861	-0.948	33.997	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	310	THR	0	-0.026	-0.023	36.118	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	ARG	1	0.869	0.949	38.605	0.041	0.041	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.928	0.974	30.799	0.068	0.068	0.000	0.000	0.000	0.000
308	A	313	VAL	0	-0.002	-0.014	34.418	0.001	0.001	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.827	-0.914	29.918	-0.091	-0.091	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.023	-0.005	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	316	LYS	1	1.001	0.991	27.382	0.100	0.100	0.000	0.000	0.000	0.000
312	A	317	PRO	0	-0.003	-0.001	32.858	0.000	0.000	0.000	0.000	0.000	0.000
313	A	318	ASP	-1	-0.794	-0.869	36.065	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	319	GLN	0	-0.003	-0.003	33.266	0.001	0.001	0.000	0.000	0.000	0.000
315	A	320	PRO	0	0.021	0.020	36.669	0.000	0.000	0.000	0.000	0.000	0.000
316	A	321	ALA	0	0.019	0.019	39.424	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	LEU	0	-0.031	-0.027	36.984	0.002	0.002	0.000	0.000	0.000	0.000
318	A	323	LEU	0	-0.029	-0.023	37.470	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ALA	0	-0.019	-0.025	40.528	0.001	0.001	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.002	0.013	43.616	0.002	0.002	0.000	0.000	0.000	0.000
321	A	326	VAL	0	-0.017	-0.009	41.128	0.001	0.001	0.000	0.000	0.000	0.000
322	A	327	PRO	0	0.003	-0.004	44.505	0.001	0.001	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.773	-0.914	47.451	-0.044	-0.044	0.000	0.000	0.000	0.000
324	A	329	VAL	0	-0.053	-0.013	45.546	0.001	0.001	0.000	0.000	0.000	0.000
325	A	330	LEU	0	-0.019	-0.014	45.031	0.001	0.001	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.828	0.935	48.297	0.051	0.051	0.000	0.000	0.000	0.000
327	A	332	HIS	0	-0.033	0.008	51.672	0.002	0.002	0.000	0.000	0.000	0.000
328	A	333	GLY	0	-0.046	-0.011	50.990	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	ARG	1	0.928	0.976	49.199	0.043	0.043	0.000	0.000	0.000	0.000
330	A	335	MET	0	-0.034	0.011	46.952	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	336	ILE	0	-0.015	-0.006	43.233	0.003	0.003	0.000	0.000	0.000	0.000
332	A	337	LEU	0	0.053	0.025	45.559	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	338	PRO	0	0.012	0.024	42.635	0.001	0.001	0.000	0.000	0.000	0.000
334	A	339	THR	0	-0.001	-0.008	40.791	0.002	0.002	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.045	-0.035	41.205	0.004	0.004	0.000	0.000	0.000	0.000
336	A	341	MET	0	-0.051	-0.021	37.559	0.003	0.003	0.000	0.000	0.000	0.000
337	A	342	ARG	1	0.936	0.968	40.730	0.046	0.046	0.000	0.000	0.000	0.000
338	A	343	GLY	0	-0.035	-0.022	41.553	0.000	0.000	0.000	0.000	0.000	0.000
339	A	344	PHE	0	-0.021	-0.013	35.737	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	345	GLY	0	-0.009	-0.031	36.283	0.001	0.001	0.000	0.000	0.000	0.000
341	A	346	PRO	0	-0.004	0.000	36.684	0.003	0.003	0.000	0.000	0.000	0.000
342	A	347	TYR	0	-0.013	-0.060	39.333	0.004	0.004	0.000	0.000	0.000	0.000
343	A	348	PRO	0	0.020	0.042	40.856	0.003	0.003	0.000	0.000	0.000	0.000
344	A	349	HIS	0	-0.001	-0.034	42.554	0.003	0.003	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.029	0.029	45.160	0.003	0.003	0.000	0.000	0.000	0.000
346	A	351	ARG	1	0.928	0.972	46.754	0.040	0.040	0.000	0.000	0.000	0.000
347	A	352	PHE	0	0.018	0.020	45.762	0.001	0.001	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.023	-0.028	47.940	0.003	0.003	0.000	0.000	0.000	0.000
349	A	354	TRP	0	0.005	0.004	45.799	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	355	ILE	0	0.038	0.027	50.518	0.002	0.002	0.000	0.000	0.000	0.000
351	A	356	ASN	0	-0.038	-0.019	51.829	0.000	0.000	0.000	0.000	0.000	0.000
352	A	357	ARG	1	0.929	0.952	49.833	0.037	0.037	0.000	0.000	0.000	0.000
353	A	358	PRO	0	0.020	0.030	47.800	0.002	0.002	0.000	0.000	0.000	0.000
354	A	359	GLU	-1	-0.939	-0.985	50.693	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	360	ASP	-1	-0.850	-0.927	48.594	-0.042	-0.042	0.000	0.000	0.000	0.000
356	A	361	TRP	0	0.000	-0.022	44.189	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	362	PHE	0	0.028	0.009	41.351	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.807	-0.902	43.638	-0.048	-0.048	0.000	0.000	0.000	0.000
359	A	364	ARG	1	0.861	0.944	45.333	0.040	0.040	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.733	0.854	38.157	0.055	0.055	0.000	0.000	0.000	0.000
361	A	366	ALA	0	0.036	0.019	40.154	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	367	ALA	0	0.046	0.013	41.045	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	368	ALA	0	-0.030	-0.013	39.967	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	369	CYS	0	-0.079	-0.034	36.983	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	370	LEU	0	0.032	0.020	37.666	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	371	TYR	0	-0.016	-0.042	39.707	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.021	0.003	35.420	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	373	ALA	0	0.010	0.004	35.883	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	374	LEU	0	0.026	0.016	36.950	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	375	VAL	0	0.011	0.009	37.116	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.022	-0.015	33.340	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.874	-0.934	34.899	-0.100	-0.100	0.000	0.000	0.000	0.000
373	A	378	THR	0	0.041	0.047	37.093	0.001	0.001	0.000	0.000	0.000	0.000
374	A	379	ALA	0	-0.019	-0.012	33.944	0.000	0.000	0.000	0.000	0.000	0.000
375	A	380	LEU	0	-0.019	-0.019	30.401	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.808	-0.886	33.843	-0.108	-0.108	0.000	0.000	0.000	0.000
377	A	382	LEU	0	-0.097	-0.037	36.290	0.003	0.003	0.000	0.000	0.000	0.000
378	A	383	ILE	0	-0.050	-0.008	30.050	0.001	0.001	0.000	0.000	0.000	0.000
379	A	384	GLY	0	-0.004	0.006	33.122	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	385	SER	0	-0.002	0.009	30.822	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	386	THR	0	-0.034	-0.017	31.466	0.012	0.012	0.000	0.000	0.000	0.000
382	A	387	GLY	0	0.040	0.029	30.602	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	388	ARG	1	0.928	0.967	25.978	0.207	0.207	0.000	0.000	0.000	0.000
384	A	389	ILE	0	0.027	0.014	27.248	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	390	LEU	0	-0.001	0.015	20.105	0.004	0.004	0.000	0.000	0.000	0.000
386	A	391	VAL	0	-0.015	-0.001	24.666	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	392	GLU	-1	-0.874	-0.944	19.420	-0.313	-0.313	0.000	0.000	0.000	0.000
388	A	393	GLY	0	0.003	0.005	22.483	0.016	0.016	0.000	0.000	0.000	0.000
389	A	394	ARG	1	0.950	0.969	24.103	0.094	0.094	0.000	0.000	0.000	0.000
390	A	395	PHE	0	-0.035	-0.030	26.633	0.009	0.009	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.046	0.026	25.517	0.003	0.003	0.000	0.000	0.000	0.000
392	A	397	GLU	-1	-0.931	-0.967	25.472	-0.138	-0.138	0.000	0.000	0.000	0.000
393	A	398	ALA	0	-0.060	-0.024	29.054	0.010	0.010	0.000	0.000	0.000	0.000
394	A	399	ASP	-1	-0.845	-0.927	32.327	-0.101	-0.101	0.000	0.000	0.000	0.000
395	A	400	VAL	0	-0.029	-0.027	34.002	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	401	PHE	0	-0.053	-0.016	30.359	0.000	0.000	0.000	0.000	0.000	0.000
397	A	402	VAL	0	0.061	0.025	29.567	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	403	ARG	1	0.924	0.956	32.569	0.089	0.089	0.000	0.000	0.000	0.000
399	A	404	ALA	0	0.021	0.007	35.371	0.003	0.003	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.013	-0.007	31.339	0.001	0.001	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.007	-0.007	33.796	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	407	SER	0	-0.064	-0.025	35.217	0.003	0.003	0.000	0.000	0.000	0.000
403	A	408	LEU	0	-0.021	-0.003	37.905	0.003	0.003	0.000	0.000	0.000	0.000
404	A	409	ARG	1	0.768	0.880	34.017	0.114	0.114	0.000	0.000	0.000	0.000
405	A	410	PRO	0	0.068	0.050	36.020	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	411	ASP	-1	-0.923	-0.967	37.303	-0.100	-0.100	0.000	0.000	0.000	0.000
407	A	412	CYS	0	-0.148	-0.055	32.286	-0.010	-0.010	0.000	0.000	0.000	0.000
408	A	413	ALA	0	-0.004	0.001	29.656	0.005	0.005	0.000	0.000	0.000	0.000
409	A	414	VAL	0	0.022	0.007	29.097	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	415	TYR	0	0.024	-0.006	24.752	0.002	0.002	0.000	0.000	0.000	0.000
411	A	416	THR	0	0.001	0.000	24.633	0.005	0.005	0.000	0.000	0.000	0.000
412	A	417	ALA	0	0.028	0.006	19.642	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	418	ASN	0	0.000	0.020	20.806	0.028	0.028	0.000	0.000	0.000	0.000
414	A	419	ALA	0	-0.020	-0.006	17.775	0.021	0.021	0.000	0.000	0.000	0.000
415	A	420	HIS	0	-0.012	-0.006	15.552	-0.016	-0.016	0.000	0.000	0.000	0.000
416	A	421	ASN	0	0.030	0.022	13.528	-0.057	-0.057	0.000	0.000	0.000	0.000
417	A	422	ASP	-1	-0.877	-0.953	11.213	-0.250	-0.250	0.000	0.000	0.000	0.000
418	A	423	VAL	0	-0.013	-0.019	12.485	-0.053	-0.053	0.000	0.000	0.000	0.000
419	A	424	SER	0	-0.017	-0.007	8.927	0.001	0.001	0.000	0.000	0.000	0.000
420	A	425	PHE	0	0.002	0.015	7.866	-0.090	-0.090	0.000	0.000	0.000	0.000
421	A	426	GLY	0	0.018	0.007	8.214	-0.259	-0.259	0.000	0.000	0.000	0.000
422	A	427	ALA	0	0.027	0.005	7.010	-0.069	-0.069	0.000	0.000	0.000	0.000
423	A	428	LEU	0	0.044	0.038	3.429	-0.550	-0.171	0.004	-0.067	-0.316	0.000
424	A	429	ARG	1	0.756	0.895	5.945	0.632	0.632	0.000	0.000	0.000	0.000
425	A	430	LEU	0	-0.056	-0.043	7.833	0.248	0.248	0.000	0.000	0.000	0.000
426	A	431	ILE	0	-0.047	-0.016	2.336	-0.164	-0.410	1.955	-0.360	-1.350	-0.002
427	A	432	ASP	-1	-0.839	-0.921	6.108	-0.997	-0.997	0.000	0.000	0.000	0.000
428	A	433	PRO	0	-0.025	-0.019	7.641	0.035	0.035	0.000	0.000	0.000	0.000
429	A	434	GLY	0	-0.011	0.003	10.919	0.123	0.123	0.000	0.000	0.000	0.000
430	A	435	LEU	0	-0.002	0.021	5.940	0.110	0.110	0.000	0.000	0.000	0.000
431	A	436	ARG	1	0.885	0.924	10.221	0.576	0.576	0.000	0.000	0.000	0.000
432	A	437	PRO	0	-0.030	-0.004	11.272	-0.067	-0.067	0.000	0.000	0.000	0.000
433	A	438	GLN	0	0.000	-0.016	11.892	0.093	0.093	0.000	0.000	0.000	0.000
434	A	439	GLY	0	-0.029	-0.023	14.672	0.022	0.022	0.000	0.000	0.000	0.000
435	A	440	GLU	-1	-0.960	-0.976	17.873	-0.268	-0.268	0.000	0.000	0.000	0.000
436	A	441	LEU	0	0.005	-0.009	20.468	0.013	0.013	0.000	0.000	0.000	0.000
437	A	442	VAL	0	0.044	0.034	22.907	0.009	0.009	0.000	0.000	0.000	0.000
438	A	443	ARG	1	0.879	0.925	26.419	0.131	0.131	0.000	0.000	0.000	0.000
439	A	444	ILE	0	-0.042	-0.013	29.122	0.008	0.008	0.000	0.000	0.000	0.000
440	A	445	GLU	-1	-0.919	-0.956	31.665	-0.102	-0.102	0.000	0.000	0.000	0.000
441	A	446	PRO	0	0.019	-0.004	35.325	0.001	0.001	0.000	0.000	0.000	0.000
442	A	447	LEU	0	-0.043	-0.025	37.949	0.002	0.002	0.000	0.000	0.000	0.000
443	A	448	ASP	-1	-0.846	-0.929	40.152	-0.064	-0.064	0.000	0.000	0.000	0.000
444	A	449	THR	0	-0.008	0.028	42.701	0.001	0.001	0.000	0.000	0.000	0.000
445	A	450	GLY	0	-0.046	-0.026	46.212	0.003	0.003	0.000	0.000	0.000	0.000
446	A	451	SER	0	-0.065	-0.022	44.248	0.004	0.004	0.000	0.000	0.000	0.000
447	A	452	TRP	0	-0.031	-0.034	46.528	0.003	0.003	0.000	0.000	0.000	0.000
448	A	453	ALA	0	0.015	-0.026	46.963	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	454	ASP	-1	-0.828	-0.934	46.541	-0.058	-0.058	0.000	0.000	0.000	0.000
450	A	455	LEU	0	0.035	0.023	40.758	0.002	0.002	0.000	0.000	0.000	0.000
451	A	456	ASP	-1	-0.838	-0.890	45.131	-0.072	-0.072	0.000	0.000	0.000	0.000
452	A	457	THR	0	-0.049	-0.032	46.895	0.002	0.002	0.000	0.000	0.000	0.000
453	A	458	TYR	0	-0.064	-0.045	44.467	0.001	0.001	0.000	0.000	0.000	0.000
454	A	459	ARG	1	0.967	0.989	41.134	0.082	0.082	0.000	0.000	0.000	0.000
455	A	460	ASN	0	-0.040	-0.018	46.166	0.000	0.000	0.000	0.000	0.000	0.000
456	A	461	ARG	1	0.901	0.952	49.336	0.052	0.052	0.000	0.000	0.000	0.000
457	A	462	TRP	0	0.030	-0.005	42.208	0.000	0.000	0.000	0.000	0.000	0.000
458	A	463	GLN	0	-0.036	-0.036	44.736	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	464	ALA	0	-0.041	-0.018	48.078	0.001	0.001	0.000	0.000	0.000	0.000
460	A	465	GLU	-1	-0.946	-0.993	50.828	-0.044	-0.044	0.000	0.000	0.000	0.000
461	A	466	VAL	0	-0.092	-0.029	46.170	0.001	0.001	0.000	0.000	0.000	0.000
462	A	467	GLU	-1	-1.032	-1.001	49.403	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)