FMO DATABASE

FMODB ID: L7N69

Calculation Name: 2HIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q980T8

Base Structure: X-ray

Registration Date: 2023-09-27

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	577
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11660797.573613
FMO2-HF: Nuclear repulsion	11433131.9965
FMO2-HF: Total energy	-227665.577113
FMO2-MP2: Total energy	-228335.477627

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.
-11.753	-8.462	20.385	-6.032	-17.645	-0.011

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 : 0.026 / q_NPA : 0.030

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	PHE	0	-0.015	-0.034	3.161	-2.945	-0.540	0.120	-1.158	-1.367	-0.002
4	A	4	LYS	1	0.934	0.974	5.034	0.738	0.878	-0.001	-0.006	-0.133	0.000
5	A	5	VAL	0	0.016	0.012	3.056	-0.365	0.414	0.106	-0.148	-0.737	0.000
6	A	6	ILE	0	0.021	0.010	2.569	-0.488	0.188	0.517	-0.155	-1.038	0.000
7	A	7	ALA	0	-0.008	0.004	5.216	0.389	0.445	-0.001	-0.002	-0.053	0.000
8	A	8	GLU	-1	-0.869	-0.941	8.091	-0.459	-0.459	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.048	-0.027	7.074	0.221	0.221	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.004	-0.019	8.748	0.172	0.172	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.883	-0.959	11.169	-0.354	-0.354	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.907	10.894	0.724	0.724	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.010	0.004	12.375	0.081	0.081	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.890	-0.919	14.449	-0.325	-0.325	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.855	0.934	16.954	0.425	0.425	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.054	0.006	15.323	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.064	0.019	18.839	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.051	0.002	20.139	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.994	0.977	16.749	0.185	0.185	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.030	0.017	18.142	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.042	-0.016	16.940	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.028	0.034	13.296	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.011	0.010	13.050	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.018	-0.005	12.878	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.014	-0.009	9.436	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	-0.004	8.613	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.021	0.018	8.065	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.848	-0.911	8.450	-0.449	-0.449	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.014	0.011	3.064	-0.510	0.003	0.115	-0.106	-0.523	0.000
30	A	30	LEU	0	-0.027	0.001	4.180	-0.557	-0.351	0.000	-0.035	-0.171	0.000
31	A	31	SER	0	-0.040	-0.022	5.957	0.638	0.638	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.810	0.900	5.613	0.507	0.507	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.046	-0.066	2.811	-2.755	-2.406	5.008	-2.590	-2.766	-0.009
34	A	34	ASP	-1	-0.853	-0.937	2.116	-2.051	-6.445	8.824	-0.097	-4.333	0.001
35	A	35	LYS	1	0.969	0.966	3.638	-0.917	-0.781	0.010	0.144	-0.291	0.000
36	A	36	THR	0	-0.041	-0.017	6.574	-0.246	-0.246	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.003	-0.003	2.815	-1.188	-0.568	0.898	-0.292	-1.227	0.002
38	A	38	ILE	0	0.028	0.018	5.760	0.204	0.204	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.935	-0.971	7.135	0.061	0.061	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.882	0.958	7.327	-0.260	-0.260	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.006	0.005	2.795	-1.218	-0.435	0.643	-0.275	-1.151	-0.002
42	A	42	VAL	0	0.001	-0.005	5.349	-0.415	-0.401	-0.001	0.000	-0.012	0.000
43	A	43	TYR	0	0.020	0.013	8.298	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.049	0.031	6.341	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.001	0.001	5.658	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.027	-0.017	8.339	0.056	0.056	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.066	-0.037	10.995	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.903	0.966	11.888	0.252	0.252	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.002	-0.011	11.379	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.007	-0.012	12.764	0.047	0.047	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.006	0.014	14.879	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.804	-0.909	17.160	-0.138	-0.138	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.040	-0.019	19.002	0.005	0.005	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.021	-0.024	17.939	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.017	-0.007	21.995	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.076	-0.030	18.779	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.014	-0.001	22.238	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.892	-0.942	20.227	-0.155	-0.155	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.053	-0.028	14.835	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.083	0.052	19.055	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.115	-0.063	21.420	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.045	0.024	23.670	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.768	-0.903	25.503	-0.171	-0.171	0.000	0.000	0.000	0.000
64	A	64	LYS	1	1.002	0.996	26.574	0.096	0.096	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.031	-0.013	26.072	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.067	0.032	19.714	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.023	0.019	23.573	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.947	0.986	26.056	0.112	0.112	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.018	-0.013	21.461	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.047	0.016	20.946	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.026	0.013	22.881	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.032	-0.028	23.554	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.069	-0.032	19.907	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.042	-0.022	21.834	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.077	-0.029	23.696	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.012	-0.004	26.450	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.850	-0.933	28.736	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.878	-0.970	29.674	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.030	0.030	31.026	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.035	-0.009	30.742	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.004	0.001	26.047	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.921	-0.970	28.745	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.035	-0.051	30.929	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.037	-0.015	27.177	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.040	-0.014	25.368	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.936	0.981	28.540	0.103	0.103	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.050	-0.019	30.909	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.064	-0.027	24.855	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.020	0.017	26.958	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.818	-0.916	20.491	-0.309	-0.309	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.053	0.015	22.314	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.061	0.045	18.684	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.830	-0.925	19.251	-0.296	-0.296	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.017	-0.001	21.085	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.023	0.008	19.175	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.894	0.955	17.505	0.297	0.297	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.889	0.948	19.591	0.202	0.202	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.018	-0.023	23.205	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.829	0.903	16.904	0.312	0.312	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.035	-0.024	20.639	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.892	0.975	21.943	0.146	0.146	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.048	-0.009	22.293	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.915	0.944	13.069	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.936	-0.967	9.083	0.673	0.673	0.000	0.000	0.000	0.000
105	A	118	SER	0	0.035	0.021	8.073	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.009	0.006	7.984	0.088	0.088	0.000	0.000	0.000	0.000
107	A	120	THR	0	0.048	0.036	3.589	-0.771	-0.460	0.001	-0.081	-0.231	0.000
108	A	121	VAL	0	0.008	-0.011	2.174	-0.530	-0.217	4.147	-1.204	-3.256	-0.001
109	A	122	ASP	-1	-0.796	-0.903	4.599	-0.159	0.225	-0.001	-0.027	-0.356	0.000
110	A	123	GLU	-1	-0.837	-0.914	6.400	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	124	VAL	0	0.023	0.024	7.686	0.237	0.237	0.000	0.000	0.000	0.000
112	A	125	TYR	0	0.022	0.016	8.533	0.172	0.172	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.026	-0.004	10.131	0.117	0.117	0.000	0.000	0.000	0.000
114	A	127	THR	0	-0.057	-0.048	12.241	0.094	0.094	0.000	0.000	0.000	0.000
115	A	128	LEU	0	0.004	-0.010	11.376	0.061	0.061	0.000	0.000	0.000	0.000
116	A	129	SER	0	0.014	-0.004	13.454	0.051	0.051	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.935	0.966	15.996	0.184	0.184	0.000	0.000	0.000	0.000
118	A	131	VAL	0	-0.061	-0.033	17.786	0.026	0.026	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.020	-0.007	18.036	0.015	0.015	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.006	0.004	19.124	0.016	0.016	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.091	-0.021	22.002	0.020	0.020	0.000	0.000	0.000	0.000
122	A	135	THR	0	0.041	-0.007	24.004	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	136	GLY	0	0.013	0.014	27.684	0.005	0.005	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.895	-0.933	30.867	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	138	GLY	0	0.019	0.020	29.893	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.057	-0.046	26.545	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.924	0.966	26.075	0.078	0.078	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.826	-0.934	26.453	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.039	-0.009	22.120	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.964	0.984	21.878	0.140	0.140	0.000	0.000	0.000	0.000
131	A	144	ILE	0	0.004	0.004	21.449	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	145	ARG	1	0.950	0.973	22.250	0.092	0.092	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.045	-0.016	17.830	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.044	0.020	17.357	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.008	0.019	17.861	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	149	GLY	0	-0.023	-0.015	17.998	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.026	0.002	11.565	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.000	0.003	14.379	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.952	0.990	16.600	0.131	0.131	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.840	0.927	10.119	0.250	0.250	0.000	0.000	0.000	0.000
141	A	154	ALA	0	0.003	0.015	12.272	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.785	-0.891	12.473	-0.458	-0.458	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.006	-0.027	14.338	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	157	LEU	0	0.002	0.001	11.670	0.012	0.012	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.795	-0.910	8.596	-1.060	-1.060	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.012	0.004	11.747	0.001	0.001	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.868	0.950	15.028	0.400	0.400	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.007	-0.017	11.368	0.030	0.030	0.000	0.000	0.000	0.000
149	A	162	LEU	0	0.011	0.007	10.585	0.015	0.015	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.044	-0.016	13.340	0.048	0.048	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.807	0.871	15.276	0.386	0.386	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.018	0.001	10.099	0.029	0.029	0.000	0.000	0.000	0.000
153	A	166	VAL	0	-0.027	-0.019	14.489	0.045	0.045	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.940	-0.989	17.096	-0.222	-0.222	0.000	0.000	0.000	0.000
155	A	168	GLY	0	0.032	0.034	17.898	0.026	0.026	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.841	0.907	18.185	0.235	0.235	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.006	0.032	11.896	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	171	ARG	1	0.902	0.954	15.974	0.273	0.273	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.022	0.012	12.663	0.007	0.007	0.000	0.000	0.000	0.000
160	A	173	GLY	0	0.014	0.010	15.547	0.013	0.013	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.044	-0.025	11.213	0.016	0.016	0.000	0.000	0.000	0.000
162	A	175	GLY	0	0.043	0.026	15.470	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	176	ASP	-1	-0.748	-0.842	14.954	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.019	0.007	15.490	0.004	0.004	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.009	-0.003	14.179	0.025	0.025	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.045	0.023	9.839	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	180	LEU	0	-0.004	-0.021	12.582	0.026	0.026	0.000	0.000	0.000	0.000
168	A	181	ASP	-1	-0.878	-0.940	15.029	-0.129	-0.129	0.000	0.000	0.000	0.000
169	A	182	ALA	0	0.005	-0.003	11.118	0.012	0.012	0.000	0.000	0.000	0.000
170	A	183	MET	0	-0.039	0.005	10.883	0.047	0.047	0.000	0.000	0.000	0.000
171	A	184	ALA	0	0.019	0.007	12.518	0.056	0.056	0.000	0.000	0.000	0.000
172	A	185	ILE	0	-0.075	-0.037	14.175	0.024	0.024	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.046	-0.019	10.139	0.014	0.014	0.000	0.000	0.000	0.000
174	A	187	PHE	0	-0.032	-0.023	7.899	0.049	0.049	0.000	0.000	0.000	0.000
175	A	188	GLY	0	-0.008	-0.023	13.724	0.020	0.020	0.000	0.000	0.000	0.000
176	A	189	GLY	0	-0.023	0.004	16.693	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.025	0.011	18.209	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	191	GLN	0	0.036	0.005	19.266	0.011	0.011	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.020	0.017	20.914	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.012	0.021	18.823	0.004	0.004	0.000	0.000	0.000	0.000
181	A	194	SER	0	0.008	-0.031	19.702	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.894	-0.930	20.742	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.073	-0.035	19.763	0.003	0.003	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.008	0.001	16.065	0.008	0.008	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.923	-0.970	19.613	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.888	0.955	21.470	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	200	ALA	0	-0.012	-0.012	20.352	0.001	0.001	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.030	-0.077	17.528	0.000	0.000	0.000	0.000	0.000	0.000
189	A	202	ASN	0	0.002	-0.024	20.466	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.026	-0.003	24.040	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.847	0.926	20.808	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	205	ALA	0	0.024	0.035	20.140	0.006	0.006	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.836	-0.951	16.076	0.025	0.025	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.017	-0.011	11.945	0.027	0.027	0.000	0.000	0.000	0.000
195	A	208	GLY	0	0.012	0.018	11.809	0.031	0.031	0.000	0.000	0.000	0.000
196	A	209	ASN	0	-0.021	-0.008	12.828	0.076	0.076	0.000	0.000	0.000	0.000
197	A	210	ILE	0	0.014	-0.001	15.490	0.028	0.028	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.037	0.013	10.238	0.024	0.024	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.922	0.963	11.865	-0.264	-0.264	0.000	0.000	0.000	0.000
200	A	213	ILE	0	-0.044	-0.001	13.252	0.016	0.016	0.000	0.000	0.000	0.000
201	A	214	ILE	0	-0.009	0.001	13.706	0.006	0.006	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.036	-0.011	9.654	0.013	0.013	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.961	-0.981	12.895	0.351	0.351	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.888	0.933	15.015	-0.199	-0.199	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.047	0.038	16.974	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.064	0.017	16.570	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.901	-0.950	19.371	0.065	0.065	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.020	0.001	20.620	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.030	-0.017	17.742	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.937	0.967	21.977	-0.064	-0.064	0.000	0.000	0.000	0.000
211	A	224	THR	0	-0.041	-0.015	25.512	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.057	-0.008	21.721	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.979	0.990	25.005	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	227	PRO	0	0.065	0.036	25.541	0.006	0.006	0.000	0.000	0.000	0.000
215	A	228	GLN	0	0.000	0.003	21.949	0.017	0.017	0.000	0.000	0.000	0.000
216	A	229	VAL	0	0.052	0.029	25.890	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	230	GLY	0	-0.067	-0.048	25.987	0.005	0.005	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.078	-0.031	20.218	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	232	PRO	0	0.002	0.016	22.502	0.003	0.003	0.000	0.000	0.000	0.000
220	A	233	ILE	0	0.013	0.021	24.060	0.004	0.004	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.909	0.959	22.342	0.057	0.057	0.000	0.000	0.000	0.000
222	A	235	PRO	0	0.039	0.010	26.268	0.005	0.005	0.000	0.000	0.000	0.000
223	A	236	MET	0	-0.001	0.074	29.826	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.056	-0.038	29.300	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.012	-0.006	33.451	0.003	0.003	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.829	-0.936	36.808	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	240	ARG	1	0.753	0.855	38.621	0.038	0.038	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.008	0.007	41.529	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	SER	0	0.039	0.017	45.043	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ASN	0	0.069	0.041	48.126	0.002	0.002	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.069	0.032	49.941	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.841	-0.951	51.305	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	246	GLU	-1	-0.998	-0.996	47.327	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	247	ILE	0	-0.008	-0.012	46.083	0.001	0.001	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.022	0.022	47.600	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.929	0.967	50.040	0.016	0.016	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.885	0.953	43.443	0.022	0.022	0.000	0.000	0.000	0.000
238	A	251	MET	0	-0.072	-0.001	43.072	0.001	0.001	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.007	0.018	46.996	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	GLY	0	-0.066	-0.044	49.732	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ASN	0	0.018	-0.003	49.869	0.000	0.000	0.000	0.000	0.000	0.000
242	A	255	ALA	0	-0.010	-0.006	47.163	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.029	0.034	45.223	0.000	0.000	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.050	-0.034	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.762	-0.860	43.286	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	259	TYR	0	0.034	0.015	46.105	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.767	0.868	39.428	0.036	0.036	0.000	0.000	0.000	0.000
248	A	261	TYR	0	0.048	0.019	42.297	0.000	0.000	0.000	0.000	0.000	0.000
249	A	262	ASP	-1	-0.857	-0.916	41.632	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	263	GLY	0	0.042	0.013	40.147	0.000	0.000	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.888	-0.953	33.125	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	265	ARG	1	0.713	0.839	32.973	0.035	0.035	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.008	-0.003	33.054	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	267	GLN	0	0.014	0.022	28.486	0.007	0.007	0.000	0.000	0.000	0.000
255	A	268	ILE	0	0.016	0.003	31.466	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.043	-0.026	27.401	0.006	0.006	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.945	0.983	31.950	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	271	LYS	1	0.944	0.970	25.808	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.860	-0.944	32.404	0.021	0.021	0.000	0.000	0.000	0.000
260	A	273	ASP	-1	-0.906	-0.942	34.348	0.003	0.003	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.856	0.950	27.387	0.012	0.012	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.027	0.012	32.895	0.002	0.002	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.065	-0.043	26.608	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	ILE	0	0.035	0.015	30.784	0.003	0.003	0.000	0.000	0.000	0.000
265	A	278	PHE	0	-0.022	-0.011	25.475	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	279	SER	0	0.037	0.033	28.721	0.003	0.003	0.000	0.000	0.000	0.000
267	A	280	ARG	1	0.868	0.937	29.236	0.047	0.047	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.862	0.907	26.246	0.074	0.074	0.000	0.000	0.000	0.000
269	A	282	LEU	0	-0.056	-0.012	23.864	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	283	GLU	-1	-0.855	-0.925	24.224	-0.107	-0.107	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.014	0.017	25.498	0.010	0.010	0.000	0.000	0.000	0.000
272	A	285	ILE	0	0.007	-0.006	27.191	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	286	THR	0	0.023	-0.015	29.762	0.004	0.004	0.000	0.000	0.000	0.000
274	A	287	SER	0	-0.036	-0.024	31.398	0.002	0.002	0.000	0.000	0.000	0.000
275	A	288	GLN	0	-0.001	0.005	31.321	0.001	0.001	0.000	0.000	0.000	0.000
276	A	289	TYR	0	0.013	0.004	34.925	0.001	0.001	0.000	0.000	0.000	0.000
277	A	290	PRO	0	0.041	0.029	37.383	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	ASP	-1	-0.679	-0.821	38.678	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	292	VAL	0	0.013	-0.002	37.804	0.002	0.002	0.000	0.000	0.000	0.000
280	A	293	VAL	0	-0.038	-0.027	35.507	0.003	0.003	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.883	-0.943	38.255	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	295	TYR	0	-0.048	-0.031	41.871	0.002	0.002	0.000	0.000	0.000	0.000
283	A	296	VAL	0	-0.003	-0.003	37.381	0.002	0.002	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.036	-0.019	39.708	0.003	0.003	0.000	0.000	0.000	0.000
285	A	298	LYS	1	0.929	0.990	41.141	0.012	0.012	0.000	0.000	0.000	0.000
286	A	299	TYR	0	-0.015	-0.026	44.243	0.002	0.002	0.000	0.000	0.000	0.000
287	A	300	ILE	0	-0.018	0.006	40.091	0.000	0.000	0.000	0.000	0.000	0.000
288	A	301	GLU	-1	-0.987	-0.986	42.295	0.005	0.005	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.052	0.023	40.257	0.000	0.000	0.000	0.000	0.000	0.000
290	A	303	LYS	1	0.837	0.923	35.671	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	304	GLU	-1	-0.807	-0.936	32.266	0.023	0.023	0.000	0.000	0.000	0.000
292	A	305	PHE	0	0.019	0.009	33.931	0.001	0.001	0.000	0.000	0.000	0.000
293	A	306	ILE	0	-0.045	-0.018	28.898	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	307	ILE	0	0.024	0.018	33.069	0.001	0.001	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.718	-0.846	33.393	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	309	GLY	0	0.045	0.006	35.726	0.003	0.003	0.000	0.000	0.000	0.000
297	A	310	GLU	-1	-0.900	-0.931	37.182	-0.039	-0.039	0.000	0.000	0.000	0.000
298	A	311	ILE	0	-0.008	0.005	36.194	0.002	0.002	0.000	0.000	0.000	0.000
299	A	312	VAL	0	0.035	0.006	39.844	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	313	ALA	0	0.034	0.012	42.879	0.001	0.001	0.000	0.000	0.000	0.000
301	A	314	ILE	0	-0.037	-0.007	44.648	0.000	0.000	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.802	-0.898	48.206	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	316	PRO	0	-0.086	-0.032	50.402	0.001	0.001	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-1.013	-0.989	52.424	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	318	SER	0	0.095	0.034	55.162	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.055	-0.050	52.231	0.001	0.001	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.962	-0.978	51.368	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	321	MET	0	-0.048	-0.033	47.667	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	322	ARG	1	0.935	0.978	46.835	0.032	0.032	0.000	0.000	0.000	0.000
310	A	323	PRO	0	0.034	0.013	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	PHE	0	0.029	0.004	35.616	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	325	GLN	0	-0.026	-0.033	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.874	-0.944	42.052	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	327	LEU	0	0.000	0.006	38.811	0.000	0.000	0.000	0.000	0.000	0.000
315	A	328	MET	0	-0.082	-0.031	34.546	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	329	HIS	0	-0.084	-0.040	38.976	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	330	ARG	1	0.809	0.888	39.416	0.035	0.035	0.000	0.000	0.000	0.000
318	A	331	LYS	1	0.919	0.965	31.267	0.074	0.074	0.000	0.000	0.000	0.000
319	A	332	ARG	1	0.891	0.944	37.346	0.058	0.058	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.871	0.961	39.194	0.040	0.040	0.000	0.000	0.000	0.000
321	A	334	SER	0	0.013	0.006	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	335	ASP	-1	-0.839	-0.907	40.468	-0.036	-0.036	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.037	0.005	38.379	0.001	0.001	0.000	0.000	0.000	0.000
324	A	337	TYR	0	0.044	0.017	41.537	0.001	0.001	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.967	-0.992	45.035	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.006	-0.019	41.991	0.001	0.001	0.000	0.000	0.000	0.000
327	A	340	ILE	0	-0.031	-0.015	41.200	0.000	0.000	0.000	0.000	0.000	0.000
328	A	341	LYS	1	0.856	0.950	44.687	0.032	0.032	0.000	0.000	0.000	0.000
329	A	342	GLU	-1	-0.924	-0.966	47.003	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	343	TYR	0	-0.059	-0.035	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	344	PRO	0	0.056	0.053	44.380	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	345	VAL	0	-0.022	-0.017	41.115	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	346	ASN	0	0.015	0.031	44.411	0.003	0.003	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.017	-0.026	39.794	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	PHE	0	0.041	0.018	42.123	0.002	0.002	0.000	0.000	0.000	0.000
336	A	349	LEU	0	0.029	0.010	39.183	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	350	PHE	0	-0.069	-0.035	36.348	0.001	0.001	0.000	0.000	0.000	0.000
338	A	351	ASP	-1	-0.745	-0.858	36.475	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	352	LEU	0	-0.005	0.013	36.657	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	353	MET	0	-0.022	-0.021	31.467	0.001	0.001	0.000	0.000	0.000	0.000
341	A	354	TYR	0	-0.015	-0.007	30.569	0.003	0.003	0.000	0.000	0.000	0.000
342	A	355	TYR	0	-0.007	-0.025	33.975	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	356	GLU	-1	-0.871	-0.933	36.320	0.016	0.016	0.000	0.000	0.000	0.000
344	A	357	ASP	-1	-0.907	-0.943	33.052	0.033	0.033	0.000	0.000	0.000	0.000
345	A	358	VAL	0	-0.095	-0.043	33.877	0.004	0.004	0.000	0.000	0.000	0.000
346	A	359	ASP	-1	-0.854	-0.920	31.244	0.017	0.017	0.000	0.000	0.000	0.000
347	A	360	TYR	0	-0.002	-0.037	33.378	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	THR	0	-0.036	-0.040	30.606	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	362	THR	0	-0.012	0.000	32.880	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	363	LYS	1	0.877	0.944	35.353	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	364	PRO	0	0.021	0.011	38.777	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	365	LEU	0	0.067	0.044	40.445	0.001	0.001	0.000	0.000	0.000	0.000
353	A	366	GLU	-1	-0.799	-0.899	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	367	ALA	0	-0.063	-0.035	42.438	0.000	0.000	0.000	0.000	0.000	0.000
355	A	368	ARG	1	0.719	0.833	37.138	0.005	0.005	0.000	0.000	0.000	0.000
356	A	369	ARG	1	0.809	0.875	41.091	0.012	0.012	0.000	0.000	0.000	0.000
357	A	370	LYS	1	0.983	1.004	43.701	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	371	LEU	0	0.000	0.001	40.301	0.000	0.000	0.000	0.000	0.000	0.000
359	A	372	LEU	0	0.011	0.016	40.034	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	GLU	-1	-0.953	-0.994	42.901	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	374	SER	0	-0.124	-0.065	45.612	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	ILE	0	0.031	0.027	40.619	0.000	0.000	0.000	0.000	0.000	0.000
363	A	376	VAL	0	-0.032	0.002	43.678	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	377	LYS	1	0.887	0.939	46.004	0.003	0.003	0.000	0.000	0.000	0.000
365	A	378	PRO	0	0.028	0.016	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	379	ASN	0	-0.041	-0.032	47.152	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	380	ASP	-1	-0.842	-0.917	50.677	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	381	TYR	0	-0.069	-0.028	46.189	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	VAL	0	-0.034	-0.020	42.379	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	383	LYS	1	0.910	0.951	45.072	0.019	0.019	0.000	0.000	0.000	0.000
371	A	384	ILE	0	0.001	0.012	44.567	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	ALA	0	0.007	0.000	43.702	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	386	HIS	0	0.080	0.043	45.671	0.002	0.002	0.000	0.000	0.000	0.000
374	A	387	HIS	1	0.847	0.904	47.459	0.010	0.010	0.000	0.000	0.000	0.000
375	A	388	ILE	0	0.010	0.015	49.457	0.001	0.001	0.000	0.000	0.000	0.000
376	A	389	GLN	0	-0.034	-0.023	50.138	0.000	0.000	0.000	0.000	0.000	0.000
377	A	390	ALA	0	-0.046	-0.005	51.286	0.000	0.000	0.000	0.000	0.000	0.000
378	A	391	ASN	0	0.002	-0.010	52.467	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	ASN	0	0.025	0.008	55.091	0.000	0.000	0.000	0.000	0.000	0.000
380	A	393	VAL	0	0.040	0.010	54.116	0.000	0.000	0.000	0.000	0.000	0.000
381	A	394	GLU	-1	-0.806	-0.903	55.511	-0.016	-0.016	0.000	0.000	0.000	0.000
382	A	395	ASP	-1	-0.803	-0.891	55.453	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	396	LEU	0	-0.056	-0.026	49.501	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.840	0.917	53.226	0.016	0.016	0.000	0.000	0.000	0.000
385	A	398	SER	0	0.012	0.016	55.126	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	399	PHE	0	-0.016	-0.001	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	400	PHE	0	-0.027	-0.017	48.888	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	TYR	0	0.044	-0.015	52.209	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	402	ARG	1	0.912	0.956	54.920	0.016	0.016	0.000	0.000	0.000	0.000
390	A	403	ALA	0	0.011	0.008	49.625	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	ILE	0	-0.050	-0.033	50.047	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.031	0.006	52.227	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	GLU	-1	-0.952	-0.958	52.436	-0.020	-0.020	0.000	0.000	0.000	0.000
394	A	407	GLY	0	0.023	0.008	51.617	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	408	GLY	0	0.039	0.030	48.199	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	GLU	-1	-0.893	-0.944	41.827	-0.039	-0.039	0.000	0.000	0.000	0.000
397	A	410	GLY	0	0.016	-0.001	46.141	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	411	VAL	0	0.012	0.023	46.221	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	MET	0	-0.107	-0.049	39.655	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	413	VAL	0	0.012	0.012	43.696	0.002	0.002	0.000	0.000	0.000	0.000
401	A	414	LYS	1	0.882	0.945	39.721	0.019	0.019	0.000	0.000	0.000	0.000
402	A	415	ALA	0	0.069	0.034	42.254	0.001	0.001	0.000	0.000	0.000	0.000
403	A	416	ILE	0	-0.009	-0.010	43.395	0.000	0.000	0.000	0.000	0.000	0.000
404	A	417	GLY	0	0.036	0.004	45.221	0.000	0.000	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.911	0.931	40.508	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	419	ASP	-1	-0.832	-0.909	40.200	0.000	0.000	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.076	0.001	39.177	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	421	ILE	0	-0.035	-0.021	34.166	0.000	0.000	0.000	0.000	0.000	0.000
409	A	422	TYR	0	-0.037	-0.035	30.858	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	423	GLN	0	0.005	-0.041	31.960	0.000	0.000	0.000	0.000	0.000	0.000
411	A	424	ALA	0	0.029	0.004	27.576	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	425	GLY	0	-0.032	-0.013	26.710	0.000	0.000	0.000	0.000	0.000	0.000
413	A	426	ALA	0	-0.025	0.004	27.696	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	427	ARG	1	0.867	0.950	30.257	0.043	0.043	0.000	0.000	0.000	0.000
415	A	428	GLY	0	0.065	0.026	33.209	0.000	0.000	0.000	0.000	0.000	0.000
416	A	429	TRP	0	0.038	-0.010	36.064	0.000	0.000	0.000	0.000	0.000	0.000
417	A	430	LEU	0	0.049	0.037	36.613	0.001	0.001	0.000	0.000	0.000	0.000
418	A	431	TRP	0	0.012	0.007	36.144	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	432	ILE	0	-0.002	0.002	39.363	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	LYS	1	0.878	0.935	36.953	0.042	0.042	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.050	0.033	42.661	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	LYS	1	0.902	0.938	41.431	0.040	0.040	0.000	0.000	0.000	0.000
423	A	436	ARG	1	0.980	0.969	45.741	0.034	0.034	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.897	-0.925	46.128	-0.035	-0.035	0.000	0.000	0.000	0.000
425	A	438	TYR	0	-0.076	-0.055	48.436	0.000	0.000	0.000	0.000	0.000	0.000
426	A	439	GLN	0	0.025	0.014	50.424	0.000	0.000	0.000	0.000	0.000	0.000
427	A	440	SER	0	-0.062	-0.042	52.359	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	GLU	-1	-0.771	-0.870	54.627	-0.018	-0.018	0.000	0.000	0.000	0.000
429	A	442	MET	0	-0.059	-0.019	56.924	0.000	0.000	0.000	0.000	0.000	0.000
430	A	443	ALA	0	-0.043	-0.004	57.611	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	ASP	-1	-0.880	-0.957	58.865	-0.020	-0.020	0.000	0.000	0.000	0.000
432	A	445	THR	0	-0.059	-0.025	59.045	0.001	0.001	0.000	0.000	0.000	0.000
433	A	446	VAL	0	0.035	0.012	61.889	0.000	0.000	0.000	0.000	0.000	0.000
434	A	447	ASP	-1	-0.773	-0.867	64.706	-0.020	-0.020	0.000	0.000	0.000	0.000
435	A	448	LEU	0	-0.033	-0.020	67.060	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	VAL	0	0.048	0.017	70.208	0.000	0.000	0.000	0.000	0.000	0.000
437	A	450	VAL	0	-0.027	-0.015	71.663	0.000	0.000	0.000	0.000	0.000	0.000
438	A	451	VAL	0	0.023	-0.005	74.112	0.000	0.000	0.000	0.000	0.000	0.000
439	A	452	GLY	0	0.023	-0.001	76.626	0.001	0.001	0.000	0.000	0.000	0.000
440	A	453	GLY	0	-0.004	0.011	75.712	0.000	0.000	0.000	0.000	0.000	0.000
441	A	454	PHE	0	-0.028	-0.013	75.248	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	TYR	0	0.006	-0.006	75.276	0.000	0.000	0.000	0.000	0.000	0.000
443	A	456	GLY	0	-0.003	0.002	73.579	0.000	0.000	0.000	0.000	0.000	0.000
444	A	457	LYS	1	0.943	0.959	73.825	0.009	0.009	0.000	0.000	0.000	0.000
445	A	458	GLY	0	0.011	0.003	74.150	0.000	0.000	0.000	0.000	0.000	0.000
446	A	459	LYS	1	1.002	0.981	71.414	0.005	0.005	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.934	0.983	66.563	0.010	0.010	0.000	0.000	0.000	0.000
448	A	461	GLY	0	0.011	0.008	73.804	0.000	0.000	0.000	0.000	0.000	0.000
449	A	462	GLY	0	0.000	0.004	76.705	0.000	0.000	0.000	0.000	0.000	0.000
450	A	463	LYS	1	0.951	0.972	71.745	0.008	0.008	0.000	0.000	0.000	0.000
451	A	464	ILE	0	0.018	0.022	73.205	0.000	0.000	0.000	0.000	0.000	0.000
452	A	465	SER	0	-0.041	-0.031	70.117	0.000	0.000	0.000	0.000	0.000	0.000
453	A	466	SER	0	-0.034	-0.016	70.126	0.000	0.000	0.000	0.000	0.000	0.000
454	A	467	LEU	0	0.042	0.030	69.723	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	LEU	0	-0.031	-0.015	72.444	0.000	0.000	0.000	0.000	0.000	0.000
456	A	469	MET	0	-0.010	0.004	69.507	0.000	0.000	0.000	0.000	0.000	0.000
457	A	470	ALA	0	0.030	-0.004	73.127	0.000	0.000	0.000	0.000	0.000	0.000
458	A	471	ALA	0	0.053	0.050	72.573	0.000	0.000	0.000	0.000	0.000	0.000
459	A	472	TYR	0	0.000	-0.031	73.848	0.001	0.001	0.000	0.000	0.000	0.000
460	A	473	ASN	0	-0.042	-0.026	75.738	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	474	PRO	0	0.076	0.027	76.381	0.000	0.000	0.000	0.000	0.000	0.000
462	A	475	LYS	1	0.793	0.907	78.141	0.016	0.016	0.000	0.000	0.000	0.000
463	A	476	THR	0	-0.030	-0.028	82.227	0.000	0.000	0.000	0.000	0.000	0.000
464	A	477	ASP	-1	-0.789	-0.841	81.332	-0.014	-0.014	0.000	0.000	0.000	0.000
465	A	478	SER	0	-0.037	-0.017	81.255	0.001	0.001	0.000	0.000	0.000	0.000
466	A	479	PHE	0	-0.039	-0.020	76.448	0.000	0.000	0.000	0.000	0.000	0.000
467	A	480	GLU	-1	-0.819	-0.916	77.623	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	481	SER	0	-0.007	-0.023	76.329	0.000	0.000	0.000	0.000	0.000	0.000
469	A	482	VAL	0	0.013	0.015	71.342	0.000	0.000	0.000	0.000	0.000	0.000
470	A	483	CYS	0	-0.013	0.014	69.938	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	LYS	1	0.958	1.000	71.895	0.011	0.011	0.000	0.000	0.000	0.000
472	A	485	VAL	0	0.008	0.001	66.275	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	ALA	0	-0.001	-0.012	67.900	0.000	0.000	0.000	0.000	0.000	0.000
474	A	487	SER	0	0.002	0.004	62.580	0.000	0.000	0.000	0.000	0.000	0.000
475	A	488	GLY	0	0.068	0.035	60.853	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	PHE	0	-0.051	-0.006	61.264	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	SER	0	-0.017	-0.007	59.940	0.001	0.001	0.000	0.000	0.000	0.000
478	A	491	ASP	-1	-0.871	-0.960	61.579	-0.010	-0.010	0.000	0.000	0.000	0.000
479	A	492	GLU	-1	-0.914	-0.934	62.095	-0.013	-0.013	0.000	0.000	0.000	0.000
480	A	493	GLN	0	0.079	0.034	61.317	0.000	0.000	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.080	-0.053	65.324	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	ASP	-1	-0.913	-0.957	67.338	-0.009	-0.009	0.000	0.000	0.000	0.000
483	A	496	GLU	-1	-0.928	-0.967	66.035	-0.013	-0.013	0.000	0.000	0.000	0.000
484	A	497	LEU	0	-0.078	-0.030	69.194	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	GLN	0	-0.027	-0.015	71.567	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	LYS	1	0.964	0.988	73.851	0.010	0.010	0.000	0.000	0.000	0.000
487	A	500	LYS	1	0.957	1.004	69.166	0.014	0.014	0.000	0.000	0.000	0.000
488	A	501	LEU	0	0.025	-0.012	73.241	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	MET	0	-0.067	-0.038	76.489	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	GLU	-1	-0.952	-0.974	76.439	-0.011	-0.011	0.000	0.000	0.000	0.000
491	A	504	ILE	0	0.003	0.019	76.536	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	LYS	1	0.942	0.977	80.483	0.008	0.008	0.000	0.000	0.000	0.000
493	A	506	ARG	1	0.813	0.894	82.304	0.010	0.010	0.000	0.000	0.000	0.000
494	A	507	ASP	-1	-0.932	-0.965	85.419	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	508	VAL	0	-0.028	-0.008	88.253	0.000	0.000	0.000	0.000	0.000	0.000
496	A	509	LYS	1	0.938	0.989	84.286	0.011	0.011	0.000	0.000	0.000	0.000
497	A	510	HIS	0	0.052	0.014	83.322	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	PRO	0	0.004	-0.009	85.313	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	ARG	1	0.812	0.885	79.987	0.014	0.014	0.000	0.000	0.000	0.000
500	A	513	VAL	0	-0.016	0.016	80.292	0.000	0.000	0.000	0.000	0.000	0.000
501	A	514	ASN	0	-0.003	-0.005	81.541	0.001	0.001	0.000	0.000	0.000	0.000
502	A	515	SER	0	0.007	-0.019	80.542	0.000	0.000	0.000	0.000	0.000	0.000
503	A	516	LYS	1	0.964	0.992	82.018	0.012	0.012	0.000	0.000	0.000	0.000
504	A	517	MET	0	-0.046	0.000	76.571	0.000	0.000	0.000	0.000	0.000	0.000
505	A	518	GLU	-1	-0.836	-0.934	81.435	-0.010	-0.010	0.000	0.000	0.000	0.000
506	A	519	PRO	0	-0.070	-0.022	78.966	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ASP	-1	-0.833	-0.909	79.469	-0.009	-0.009	0.000	0.000	0.000	0.000
508	A	521	ILE	0	-0.080	-0.042	78.215	0.000	0.000	0.000	0.000	0.000	0.000
509	A	522	TRP	0	0.040	0.017	80.416	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	523	VAL	0	-0.031	-0.016	77.015	0.000	0.000	0.000	0.000	0.000	0.000
511	A	524	GLU	-1	-0.937	-0.977	80.223	-0.012	-0.012	0.000	0.000	0.000	0.000
512	A	525	PRO	0	-0.039	-0.012	77.801	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	VAL	0	0.017	0.013	74.804	0.000	0.000	0.000	0.000	0.000	0.000
514	A	527	TYR	0	0.030	0.001	71.364	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	528	VAL	0	0.068	0.043	67.926	0.000	0.000	0.000	0.000	0.000	0.000
516	A	529	ALA	0	-0.037	-0.024	66.538	0.000	0.000	0.000	0.000	0.000	0.000
517	A	530	GLU	-1	-0.795	-0.884	59.582	-0.023	-0.023	0.000	0.000	0.000	0.000
518	A	531	ILE	0	-0.077	-0.041	63.467	0.001	0.001	0.000	0.000	0.000	0.000
519	A	532	ILE	0	0.011	0.011	57.719	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	533	GLY	0	0.070	0.020	62.003	0.001	0.001	0.000	0.000	0.000	0.000
521	A	534	SER	0	-0.036	-0.030	60.744	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	535	GLU	-1	-0.964	-0.965	61.764	-0.018	-0.018	0.000	0.000	0.000	0.000
523	A	536	ILE	0	0.027	0.018	64.603	0.001	0.001	0.000	0.000	0.000	0.000
524	A	537	THR	0	-0.077	-0.043	68.154	0.000	0.000	0.000	0.000	0.000	0.000
525	A	538	ILE	0	0.053	0.030	70.801	0.000	0.000	0.000	0.000	0.000	0.000
526	A	539	SER	0	-0.018	-0.017	74.532	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	PRO	0	0.054	0.018	76.307	0.000	0.000	0.000	0.000	0.000	0.000
528	A	541	LEU	0	-0.086	-0.039	76.682	0.000	0.000	0.000	0.000	0.000	0.000
529	A	542	HIS	0	-0.003	0.020	74.842	0.000	0.000	0.000	0.000	0.000	0.000
530	A	543	THR	0	0.014	0.003	78.224	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	CYS	0	-0.006	0.035	73.562	0.000	0.000	0.000	0.000	0.000	0.000
532	A	545	CYS	0	-0.023	-0.005	75.387	0.000	0.000	0.000	0.000	0.000	0.000
533	A	546	GLN	0	0.016	0.006	78.092	0.000	0.000	0.000	0.000	0.000	0.000
534	A	547	ASP	-1	-0.883	-0.942	81.146	-0.012	-0.012	0.000	0.000	0.000	0.000
535	A	548	VAL	0	-0.075	-0.034	77.768	0.000	0.000	0.000	0.000	0.000	0.000
536	A	549	VAL	0	-0.021	-0.012	74.779	0.000	0.000	0.000	0.000	0.000	0.000
537	A	550	GLU	-1	-0.980	-1.004	78.044	-0.013	-0.013	0.000	0.000	0.000	0.000
538	A	551	LYS	1	0.881	0.948	80.057	0.013	0.013	0.000	0.000	0.000	0.000
539	A	552	ASP	-1	-0.898	-0.942	83.075	-0.011	-0.011	0.000	0.000	0.000	0.000
540	A	553	ALA	0	-0.057	-0.039	78.746	0.000	0.000	0.000	0.000	0.000	0.000
541	A	554	GLY	0	0.042	0.033	78.186	0.000	0.000	0.000	0.000	0.000	0.000
542	A	555	LEU	0	-0.072	-0.035	72.488	0.000	0.000	0.000	0.000	0.000	0.000
543	A	556	SER	0	-0.038	-0.060	72.113	0.000	0.000	0.000	0.000	0.000	0.000
544	A	557	ILE	0	0.047	0.030	65.965	0.000	0.000	0.000	0.000	0.000	0.000
545	A	558	ARG	1	0.902	0.960	65.608	0.016	0.016	0.000	0.000	0.000	0.000
546	A	559	PHE	0	-0.051	-0.041	63.055	0.000	0.000	0.000	0.000	0.000	0.000
547	A	560	PRO	0	0.025	0.021	63.570	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	561	ARG	1	0.795	0.880	59.438	0.017	0.017	0.000	0.000	0.000	0.000
549	A	562	PHE	0	-0.009	-0.009	62.804	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	563	ILE	0	-0.057	-0.027	58.008	0.000	0.000	0.000	0.000	0.000	0.000
551	A	564	ARG	1	0.863	0.901	55.846	0.023	0.023	0.000	0.000	0.000	0.000
552	A	565	TRP	0	-0.003	-0.009	62.046	0.000	0.000	0.000	0.000	0.000	0.000
553	A	566	ARG	1	0.783	0.878	62.790	0.021	0.021	0.000	0.000	0.000	0.000
554	A	567	ASP	-1	-0.886	-0.949	65.646	-0.016	-0.016	0.000	0.000	0.000	0.000
555	A	568	ASP	-1	-0.886	-0.921	63.964	-0.021	-0.021	0.000	0.000	0.000	0.000
556	A	569	LYS	1	0.778	0.880	65.642	0.020	0.020	0.000	0.000	0.000	0.000
557	A	570	SER	0	-0.003	0.013	69.193	0.001	0.001	0.000	0.000	0.000	0.000
558	A	571	PRO	0	0.034	-0.008	72.452	0.000	0.000	0.000	0.000	0.000	0.000
559	A	572	GLU	-1	-0.822	-0.904	74.349	-0.015	-0.015	0.000	0.000	0.000	0.000
560	A	573	ASP	-1	-0.879	-0.918	69.913	-0.019	-0.019	0.000	0.000	0.000	0.000
561	A	574	ALA	0	-0.086	-0.040	69.861	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	575	THR	0	0.009	0.001	67.379	0.000	0.000	0.000	0.000	0.000	0.000
563	A	576	THR	0	0.030	0.005	69.929	0.001	0.001	0.000	0.000	0.000	0.000
564	A	577	THR	0	0.001	-0.032	72.130	0.000	0.000	0.000	0.000	0.000	0.000
565	A	578	ASP	-1	-0.852	-0.927	73.775	-0.017	-0.017	0.000	0.000	0.000	0.000
566	A	579	GLU	-1	-0.822	-0.911	68.551	-0.021	-0.021	0.000	0.000	0.000	0.000
567	A	580	ILE	0	-0.025	-0.015	69.069	0.000	0.000	0.000	0.000	0.000	0.000
568	A	581	LEU	0	0.029	-0.007	70.006	0.000	0.000	0.000	0.000	0.000	0.000
569	A	582	GLU	-1	-0.981	-0.984	68.323	-0.022	-0.022	0.000	0.000	0.000	0.000
570	A	583	MET	0	-0.101	-0.033	63.589	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	584	TYR	0	0.017	0.003	66.355	0.000	0.000	0.000	0.000	0.000	0.000
572	A	585	ASN	0	-0.019	-0.026	68.620	0.000	0.000	0.000	0.000	0.000	0.000
573	A	586	LYS	1	0.895	0.961	63.251	0.024	0.024	0.000	0.000	0.000	0.000
574	A	587	GLN	0	0.000	0.026	64.179	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	588	PRO	0	-0.020	-0.008	61.937	0.000	0.000	0.000	0.000	0.000	0.000
576	A	589	LYS	1	1.020	1.017	64.987	0.022	0.022	0.000	0.000	0.000	0.000
577	A	590	LYS	1	0.925	0.958	65.607	0.019	0.019	0.000	0.000	0.000	0.000

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