FMO DATABASE

FMODB ID: M9N2Z

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11653487.476236
FMO2-HF: Nuclear repulsion	11425815.644175
FMO2-HF: Total energy	-227671.83206
FMO2-MP2: Total energy	-228341.462674

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.
-12.108	-14.463	26.958	-4.709	-19.894	-0.019

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 : 0.007 / q_NPA : 0.041

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	-0.022	-0.033	3.000	-3.935	-1.345	0.196	-1.373	-1.413	-0.006
4	A	4	LYS	1	0.892	0.952	5.102	0.587	0.721	-0.001	-0.005	-0.127	0.000
5	A	5	VAL	0	0.009	0.011	3.314	-0.159	0.410	0.026	-0.091	-0.504	0.000
6	A	6	ILE	0	0.028	0.010	2.673	-0.558	0.185	0.496	-0.153	-1.087	0.000
7	A	7	ALA	0	-0.026	-0.001	5.235	0.454	0.504	-0.001	-0.001	-0.047	0.000
8	A	8	GLU	-1	-0.821	-0.917	8.289	-0.562	-0.562	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.023	-0.023	7.091	0.210	0.210	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.010	-0.008	8.874	0.183	0.183	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.823	-0.895	11.296	-0.432	-0.432	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.846	0.911	12.006	0.857	0.857	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.000	0.007	12.411	0.076	0.076	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.874	-0.920	14.630	-0.345	-0.345	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.741	0.847	16.968	0.515	0.515	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.020	0.019	15.148	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.007	-0.014	18.916	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.026	0.006	20.660	0.021	0.021	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.885	0.899	17.038	0.260	0.260	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.030	0.025	18.288	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.056	0.005	16.919	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.031	0.023	13.396	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.007	-0.001	13.238	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.015	0.000	12.985	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.006	0.001	9.372	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.013	0.001	8.658	-0.247	-0.247	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.034	0.015	8.070	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.829	-0.880	8.803	-0.956	-0.956	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.011	-0.004	3.045	-0.694	-0.183	0.089	-0.101	-0.499	0.000
30	A	30	LEU	0	-0.026	-0.009	3.878	-1.100	-0.818	0.003	-0.079	-0.206	0.000
31	A	31	SER	0	-0.037	-0.042	5.863	0.608	0.608	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.787	0.890	5.121	1.283	1.283	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.033	-0.049	2.301	-3.620	-5.244	9.188	-3.510	-4.054	-0.014
34	A	34	ASP	-1	-0.828	-0.918	2.398	2.027	-6.319	10.668	2.488	-4.811	0.002
35	A	35	LYS	1	0.990	0.982	3.488	-0.387	-0.288	0.016	0.234	-0.350	0.001
36	A	36	THR	0	-0.070	-0.050	6.563	-0.261	-0.261	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.042	-0.018	2.584	-1.370	-0.533	0.633	-0.283	-1.186	0.000
38	A	38	ILE	0	0.030	0.018	5.201	0.227	0.227	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.842	-0.932	6.844	0.394	0.394	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.810	0.904	6.842	-0.995	-0.995	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.001	0.000	2.653	-1.356	-0.543	1.144	-0.363	-1.594	-0.003
42	A	42	VAL	0	0.006	-0.001	5.083	-0.509	-0.489	-0.001	-0.001	-0.018	0.000
43	A	43	TYR	0	-0.015	-0.030	8.044	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.029	0.016	5.856	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.020	-0.010	5.327	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.038	-0.024	8.032	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.015	-0.002	10.830	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.822	0.901	11.750	0.212	0.212	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.010	-0.005	11.278	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.021	-0.009	12.943	0.091	0.091	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.016	0.030	14.837	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.779	-0.880	16.879	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.036	0.019	18.897	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.032	-0.017	17.881	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.031	-0.019	21.762	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.056	-0.021	18.578	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.001	-0.005	21.588	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.882	-0.936	20.200	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.056	-0.034	14.897	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.049	0.034	19.009	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.080	-0.041	21.416	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.043	0.025	23.938	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.760	-0.863	25.721	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	64	LYS	1	1.005	0.989	26.559	0.066	0.066	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.004	-0.002	26.456	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.055	0.031	20.050	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.020	0.015	23.703	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.820	0.889	26.210	0.062	0.062	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.011	-0.008	21.743	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.022	0.004	21.223	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.066	-0.046	23.184	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.012	-0.019	24.078	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.052	-0.019	20.125	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.020	0.008	21.581	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.088	-0.031	23.844	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.043	0.019	27.216	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.787	-0.859	29.329	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.758	-0.873	29.545	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.005	0.002	31.051	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.013	-0.007	30.972	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.015	-0.007	26.047	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.814	-0.905	28.728	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.048	-0.041	30.993	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.005	0.003	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.051	-0.042	26.110	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.825	0.901	28.664	0.092	0.092	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.030	-0.010	31.033	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.088	-0.036	24.856	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.008	0.014	26.704	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.767	-0.870	20.817	-0.297	-0.297	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.016	0.007	22.161	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.053	0.036	18.651	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.741	-0.843	19.249	-0.291	-0.291	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.035	-0.007	21.217	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.021	0.008	19.363	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.839	0.910	18.078	0.290	0.290	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.881	0.919	19.777	0.208	0.208	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.029	-0.017	23.426	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.836	0.911	17.213	0.226	0.226	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.001	-0.015	21.267	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.805	0.938	22.429	0.120	0.120	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.035	-0.008	22.213	0.004	0.004	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.824	0.858	13.371	-0.379	-0.379	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.828	-0.871	9.788	0.488	0.488	0.000	0.000	0.000	0.000
105	A	118	SER	0	0.014	-0.018	7.906	0.011	0.011	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.064	-0.022	8.581	0.185	0.185	0.000	0.000	0.000	0.000
107	A	120	THR	0	0.021	-0.005	4.083	-0.756	-0.500	-0.001	-0.074	-0.182	0.000
108	A	121	VAL	0	0.018	-0.014	2.335	-1.515	-1.095	4.504	-1.376	-3.548	0.001
109	A	122	ASP	-1	-0.761	-0.869	4.824	0.741	1.032	-0.001	-0.021	-0.268	0.000
110	A	123	GLU	-1	-0.768	-0.822	6.584	0.036	0.036	0.000	0.000	0.000	0.000
111	A	124	VAL	0	0.029	0.023	8.101	0.078	0.078	0.000	0.000	0.000	0.000
112	A	125	TYR	0	0.017	0.000	8.488	0.084	0.084	0.000	0.000	0.000	0.000
113	A	126	SER	0	-0.012	-0.017	10.141	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	127	THR	0	-0.060	-0.043	12.275	0.013	0.013	0.000	0.000	0.000	0.000
115	A	128	LEU	0	0.018	0.000	11.443	0.003	0.003	0.000	0.000	0.000	0.000
116	A	129	SER	0	0.019	-0.002	13.520	0.010	0.010	0.000	0.000	0.000	0.000
117	A	130	LYS	1	0.920	0.964	15.802	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	131	VAL	0	-0.023	-0.009	17.848	0.001	0.001	0.000	0.000	0.000	0.000
119	A	132	ALA	0	0.018	0.014	18.284	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.002	-0.002	18.715	0.002	0.002	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.075	-0.015	21.951	0.002	0.002	0.000	0.000	0.000	0.000
122	A	135	THR	0	0.040	-0.003	24.020	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	136	GLY	0	0.065	0.036	27.744	0.006	0.006	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.849	-0.907	30.804	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	138	GLY	0	-0.025	-0.017	30.259	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.070	-0.043	26.535	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	140	ARG	1	0.900	0.945	26.110	0.026	0.026	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.802	-0.911	26.674	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.061	-0.025	22.619	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.893	0.940	22.013	0.043	0.043	0.000	0.000	0.000	0.000
131	A	144	ILE	0	-0.011	0.000	21.817	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	145	ARG	1	0.934	0.964	22.595	0.006	0.006	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.026	-0.004	18.106	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.039	0.022	17.233	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.002	0.006	18.325	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	149	GLY	0	-0.022	-0.010	18.073	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.009	-0.002	12.267	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.017	0.007	14.757	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.968	0.992	16.909	0.036	0.036	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.761	0.869	9.479	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	154	ALA	0	-0.003	0.013	12.591	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.744	-0.877	12.609	-0.489	-0.489	0.000	0.000	0.000	0.000
143	A	156	PRO	0	-0.027	-0.031	14.391	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	157	LEU	0	-0.004	0.004	11.914	0.030	0.030	0.000	0.000	0.000	0.000
145	A	158	GLU	-1	-0.794	-0.928	8.595	-0.958	-0.958	0.000	0.000	0.000	0.000
146	A	159	ALA	0	-0.001	-0.006	11.778	0.023	0.023	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.836	0.936	15.165	0.401	0.401	0.000	0.000	0.000	0.000
148	A	161	PHE	0	0.003	-0.012	11.427	0.042	0.042	0.000	0.000	0.000	0.000
149	A	162	LEU	0	0.010	0.007	10.873	0.029	0.029	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.045	-0.022	13.425	0.053	0.053	0.000	0.000	0.000	0.000
151	A	164	ARG	1	0.831	0.869	15.657	0.385	0.385	0.000	0.000	0.000	0.000
152	A	165	PHE	0	-0.039	-0.011	9.734	0.016	0.016	0.000	0.000	0.000	0.000
153	A	166	VAL	0	-0.024	-0.008	14.885	0.042	0.042	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.832	-0.939	17.850	-0.208	-0.208	0.000	0.000	0.000	0.000
155	A	168	GLY	0	0.068	0.055	18.641	0.016	0.016	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.717	0.820	18.595	0.190	0.190	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.003	0.017	12.304	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	171	ARG	1	0.864	0.945	16.258	0.254	0.254	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.018	0.006	12.554	0.002	0.002	0.000	0.000	0.000	0.000
160	A	173	GLY	0	0.027	0.016	15.465	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.065	-0.027	11.254	0.017	0.017	0.000	0.000	0.000	0.000
162	A	175	GLY	0	0.051	0.021	15.408	0.013	0.013	0.000	0.000	0.000	0.000
163	A	176	ASP	-1	-0.776	-0.871	14.472	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	177	ALA	0	0.029	0.015	15.099	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.001	-0.010	14.470	0.020	0.020	0.000	0.000	0.000	0.000
166	A	179	VAL	0	0.015	0.014	9.710	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	180	LEU	0	0.000	0.001	12.260	0.013	0.013	0.000	0.000	0.000	0.000
168	A	181	ASP	-1	-0.744	-0.840	14.828	-0.257	-0.257	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.020	-0.008	10.946	0.005	0.005	0.000	0.000	0.000	0.000
170	A	183	MET	0	-0.020	0.000	10.294	0.031	0.031	0.000	0.000	0.000	0.000
171	A	184	ALA	0	0.023	0.018	12.435	0.049	0.049	0.000	0.000	0.000	0.000
172	A	185	ILE	0	-0.056	-0.026	14.107	0.023	0.023	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.037	-0.012	10.082	0.017	0.017	0.000	0.000	0.000	0.000
174	A	187	PHE	0	-0.036	-0.039	7.587	0.042	0.042	0.000	0.000	0.000	0.000
175	A	188	GLY	0	0.005	-0.007	13.677	0.040	0.040	0.000	0.000	0.000	0.000
176	A	189	GLY	0	-0.021	0.009	16.528	0.011	0.011	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.001	-0.011	18.205	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	191	GLN	0	0.008	0.007	19.432	0.023	0.023	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.008	0.003	20.894	0.003	0.003	0.000	0.000	0.000	0.000
180	A	193	ALA	0	-0.011	0.009	18.825	0.013	0.013	0.000	0.000	0.000	0.000
181	A	194	SER	0	0.005	-0.024	19.436	0.009	0.009	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.892	-0.927	20.459	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	196	ILE	0	-0.030	-0.019	20.057	0.009	0.009	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.017	0.005	16.012	0.017	0.017	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.925	-0.968	19.507	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.861	0.935	21.344	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	200	ALA	0	-0.017	-0.014	20.373	0.006	0.006	0.000	0.000	0.000	0.000
188	A	201	TYR	0	0.001	-0.037	17.580	0.006	0.006	0.000	0.000	0.000	0.000
189	A	202	ASN	0	0.000	-0.026	20.326	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	203	LEU	0	-0.021	-0.009	23.904	0.002	0.002	0.000	0.000	0.000	0.000
191	A	204	ARG	1	0.813	0.894	20.205	-0.091	-0.091	0.000	0.000	0.000	0.000
192	A	205	ALA	0	0.035	0.033	20.044	0.004	0.004	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.832	-0.916	15.431	0.123	0.123	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.015	0.005	11.742	0.024	0.024	0.000	0.000	0.000	0.000
195	A	208	GLY	0	0.025	0.023	11.465	0.017	0.017	0.000	0.000	0.000	0.000
196	A	209	ASN	0	-0.011	-0.002	12.430	0.058	0.058	0.000	0.000	0.000	0.000
197	A	210	ILE	0	0.015	0.001	15.351	0.023	0.023	0.000	0.000	0.000	0.000
198	A	211	ALA	0	0.027	0.005	10.073	0.008	0.008	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.841	0.914	10.477	-0.645	-0.645	0.000	0.000	0.000	0.000
200	A	213	ILE	0	-0.028	-0.010	13.108	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	ILE	0	-0.003	-0.002	13.655	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.024	-0.008	9.474	0.003	0.003	0.000	0.000	0.000	0.000
203	A	216	GLU	-1	-0.890	-0.924	12.877	0.513	0.513	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.812	0.898	14.960	-0.319	-0.319	0.000	0.000	0.000	0.000
205	A	218	GLY	0	0.034	0.035	17.120	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	219	ILE	0	0.036	0.005	16.944	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.795	-0.884	19.581	0.030	0.030	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.005	0.009	20.338	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	222	LEU	0	0.004	0.001	17.336	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.813	0.885	21.608	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	224	THR	0	-0.019	-0.013	25.178	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.058	0.008	21.180	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	LYS	1	0.915	0.943	24.571	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	227	PRO	0	0.067	0.032	24.927	0.010	0.010	0.000	0.000	0.000	0.000
215	A	228	GLN	0	0.011	0.006	21.542	0.013	0.013	0.000	0.000	0.000	0.000
216	A	229	VAL	0	0.065	0.049	25.186	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	230	GLY	0	-0.041	-0.027	25.914	0.011	0.011	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.054	-0.017	19.771	0.005	0.005	0.000	0.000	0.000	0.000
219	A	232	PRO	0	-0.024	0.004	22.485	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	233	ILE	0	0.013	0.019	23.831	0.002	0.002	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.918	0.972	21.167	0.055	0.055	0.000	0.000	0.000	0.000
222	A	235	PRO	0	0.027	0.006	25.697	0.002	0.002	0.000	0.000	0.000	0.000
223	A	236	MET	0	-0.014	0.048	29.356	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.022	-0.012	29.156	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	238	ALA	0	0.010	0.002	33.197	0.003	0.003	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.757	-0.855	36.485	-0.051	-0.051	0.000	0.000	0.000	0.000
227	A	240	ARG	1	0.749	0.841	38.557	0.044	0.044	0.000	0.000	0.000	0.000
228	A	241	LEU	0	-0.018	0.005	41.411	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	242	SER	0	0.040	0.032	45.076	0.001	0.001	0.000	0.000	0.000	0.000
230	A	243	ASN	0	0.034	0.003	48.120	0.002	0.002	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.055	0.025	49.714	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	GLU	-1	-0.760	-0.884	50.978	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	246	GLU	-1	-0.887	-0.908	46.756	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	247	ILE	0	0.038	0.013	45.734	0.000	0.000	0.000	0.000	0.000	0.000
235	A	248	LEU	0	0.012	0.008	47.437	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.863	0.921	49.960	0.022	0.022	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.764	0.878	43.505	0.031	0.031	0.000	0.000	0.000	0.000
238	A	251	MET	0	-0.079	-0.017	42.679	0.001	0.001	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.018	0.018	46.767	0.002	0.002	0.000	0.000	0.000	0.000
240	A	253	GLY	0	-0.034	-0.019	49.332	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ASN	0	-0.058	-0.037	50.086	0.001	0.001	0.000	0.000	0.000	0.000
242	A	255	ALA	0	0.040	0.022	46.846	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.011	0.016	44.893	0.001	0.001	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.032	-0.020	46.104	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.757	-0.861	42.976	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	259	TYR	0	0.010	-0.004	45.737	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.729	0.852	38.971	0.030	0.030	0.000	0.000	0.000	0.000
248	A	261	TYR	0	0.095	0.043	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	262	ASP	-1	-0.860	-0.920	41.550	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	263	GLY	0	0.060	0.031	39.885	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.861	-0.945	32.495	-0.041	-0.041	0.000	0.000	0.000	0.000
252	A	265	ARG	1	0.695	0.828	32.535	0.027	0.027	0.000	0.000	0.000	0.000
253	A	266	ALA	0	0.018	-0.005	32.768	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	267	GLN	0	0.028	0.016	28.339	0.009	0.009	0.000	0.000	0.000	0.000
255	A	268	ILE	0	-0.002	0.000	31.077	0.001	0.001	0.000	0.000	0.000	0.000
256	A	269	HIS	0	-0.019	-0.011	27.125	0.008	0.008	0.000	0.000	0.000	0.000
257	A	270	LYS	1	0.862	0.939	31.720	-0.034	-0.034	0.000	0.000	0.000	0.000
258	A	271	LYS	1	0.867	0.916	25.011	-0.076	-0.076	0.000	0.000	0.000	0.000
259	A	272	GLU	-1	-0.781	-0.902	32.070	0.061	0.061	0.000	0.000	0.000	0.000
260	A	273	ASP	-1	-0.850	-0.920	34.211	0.032	0.032	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.880	0.964	27.575	-0.049	-0.049	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.034	0.018	32.125	0.002	0.002	0.000	0.000	0.000	0.000
263	A	276	PHE	0	-0.080	-0.053	26.002	0.004	0.004	0.000	0.000	0.000	0.000
264	A	277	ILE	0	0.026	0.015	30.155	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	PHE	0	-0.007	-0.005	25.331	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	279	SER	0	0.044	0.035	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	280	ARG	1	0.813	0.906	28.855	0.034	0.034	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.813	0.886	25.859	0.057	0.057	0.000	0.000	0.000	0.000
269	A	282	LEU	0	-0.035	0.003	23.257	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	283	GLU	-1	-0.848	-0.922	24.305	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.045	-0.012	25.154	0.005	0.005	0.000	0.000	0.000	0.000
272	A	285	ILE	0	0.004	-0.013	26.896	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	286	THR	0	0.007	-0.012	29.398	0.001	0.001	0.000	0.000	0.000	0.000
274	A	287	SER	0	0.002	0.003	30.520	0.000	0.000	0.000	0.000	0.000	0.000
275	A	288	GLN	0	0.002	0.010	30.365	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	289	TYR	0	0.018	0.012	34.498	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	PRO	0	0.053	0.030	36.992	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	ASP	-1	-0.666	-0.812	38.226	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	292	VAL	0	0.013	0.001	37.565	0.001	0.001	0.000	0.000	0.000	0.000
280	A	293	VAL	0	-0.031	-0.014	35.337	0.002	0.002	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.883	-0.926	38.117	0.011	0.011	0.000	0.000	0.000	0.000
282	A	295	TYR	0	-0.047	-0.038	41.760	0.001	0.001	0.000	0.000	0.000	0.000
283	A	296	VAL	0	-0.021	-0.020	37.042	0.001	0.001	0.000	0.000	0.000	0.000
284	A	297	SER	0	-0.036	-0.033	39.437	0.002	0.002	0.000	0.000	0.000	0.000
285	A	298	LYS	1	0.890	0.960	40.936	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	299	TYR	0	-0.035	-0.021	43.867	0.000	0.000	0.000	0.000	0.000	0.000
287	A	300	ILE	0	-0.034	-0.002	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	GLU	-1	-0.847	-0.903	42.081	0.021	0.021	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.033	0.028	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	LYS	1	0.755	0.867	33.712	-0.057	-0.057	0.000	0.000	0.000	0.000
291	A	304	GLU	-1	-0.875	-0.957	31.678	0.050	0.050	0.000	0.000	0.000	0.000
292	A	305	PHE	0	0.050	0.018	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	306	ILE	0	-0.062	-0.031	28.423	0.001	0.001	0.000	0.000	0.000	0.000
294	A	307	ILE	0	0.039	0.022	32.648	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.738	-0.838	32.134	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	309	GLY	0	0.088	0.040	35.429	0.001	0.001	0.000	0.000	0.000	0.000
297	A	310	GLU	-1	-0.879	-0.923	36.650	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	311	ILE	0	0.012	0.015	35.749	0.002	0.002	0.000	0.000	0.000	0.000
299	A	312	VAL	0	-0.002	-0.019	39.276	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	313	ALA	0	0.034	0.020	42.356	0.002	0.002	0.000	0.000	0.000	0.000
301	A	314	ILE	0	-0.004	0.005	44.261	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.783	-0.883	47.897	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	316	PRO	0	-0.095	-0.065	50.237	0.001	0.001	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-1.011	-0.981	52.252	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	318	SER	0	0.062	0.011	55.099	0.001	0.001	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.036	-0.016	52.277	0.000	0.000	0.000	0.000	0.000	0.000
307	A	320	GLU	-1	-0.952	-0.964	51.583	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	321	MET	0	-0.065	-0.040	47.416	0.000	0.000	0.000	0.000	0.000	0.000
309	A	322	ARG	1	0.800	0.876	46.769	0.017	0.017	0.000	0.000	0.000	0.000
310	A	323	PRO	0	0.032	0.015	44.452	0.000	0.000	0.000	0.000	0.000	0.000
311	A	324	PHE	0	0.008	-0.010	34.999	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	GLN	0	-0.007	-0.027	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	326	GLU	-1	-0.778	-0.860	41.573	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.018	-0.006	38.373	0.001	0.001	0.000	0.000	0.000	0.000
315	A	328	MET	0	-0.033	-0.009	34.265	0.000	0.000	0.000	0.000	0.000	0.000
316	A	329	HIS	0	-0.066	-0.026	38.626	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	330	ARG	1	0.784	0.865	39.017	0.013	0.013	0.000	0.000	0.000	0.000
318	A	331	LYS	1	0.838	0.914	30.499	0.041	0.041	0.000	0.000	0.000	0.000
319	A	332	ARG	1	0.840	0.906	36.502	0.037	0.037	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.781	0.899	39.004	0.019	0.019	0.000	0.000	0.000	0.000
321	A	334	SER	0	0.005	-0.004	39.711	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	335	ASP	-1	-0.866	-0.921	40.668	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	336	ILE	0	0.035	0.008	38.363	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	337	TYR	0	0.032	0.013	41.239	0.001	0.001	0.000	0.000	0.000	0.000
325	A	338	GLU	-1	-0.818	-0.891	44.857	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	339	ALA	0	0.013	0.014	41.875	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	340	ILE	0	-0.025	-0.016	41.021	0.000	0.000	0.000	0.000	0.000	0.000
328	A	341	LYS	1	0.759	0.856	44.572	0.014	0.014	0.000	0.000	0.000	0.000
329	A	342	GLU	-1	-0.783	-0.857	46.712	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	343	TYR	0	-0.055	-0.042	43.452	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	PRO	0	0.068	0.056	43.908	0.000	0.000	0.000	0.000	0.000	0.000
332	A	345	VAL	0	-0.013	-0.012	40.595	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	ASN	0	-0.007	0.018	43.805	0.002	0.002	0.000	0.000	0.000	0.000
334	A	347	VAL	0	-0.013	-0.018	39.158	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	PHE	0	0.029	0.021	41.571	0.002	0.002	0.000	0.000	0.000	0.000
336	A	349	LEU	0	0.008	-0.003	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	350	PHE	0	-0.026	-0.017	36.050	0.000	0.000	0.000	0.000	0.000	0.000
338	A	351	ASP	-1	-0.739	-0.857	36.211	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	352	LEU	0	-0.006	0.015	36.567	0.001	0.001	0.000	0.000	0.000	0.000
340	A	353	MET	0	-0.022	-0.014	31.234	0.000	0.000	0.000	0.000	0.000	0.000
341	A	354	TYR	0	-0.063	-0.046	29.837	0.003	0.003	0.000	0.000	0.000	0.000
342	A	355	TYR	0	-0.022	-0.040	33.414	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	356	GLU	-1	-0.817	-0.898	36.164	0.034	0.034	0.000	0.000	0.000	0.000
344	A	357	ASP	-1	-0.836	-0.901	32.874	0.058	0.058	0.000	0.000	0.000	0.000
345	A	358	VAL	0	-0.055	-0.017	33.065	0.003	0.003	0.000	0.000	0.000	0.000
346	A	359	ASP	-1	-0.743	-0.834	31.033	0.023	0.023	0.000	0.000	0.000	0.000
347	A	360	TYR	0	-0.003	-0.029	32.976	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	361	THR	0	-0.030	-0.024	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	362	THR	0	-0.026	-0.027	32.549	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	363	LYS	1	0.846	0.934	35.049	-0.024	-0.024	0.000	0.000	0.000	0.000
351	A	364	PRO	0	0.067	0.034	38.634	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	365	LEU	0	0.039	0.038	39.902	0.002	0.002	0.000	0.000	0.000	0.000
353	A	366	GLU	-1	-0.780	-0.906	41.506	0.000	0.000	0.000	0.000	0.000	0.000
354	A	367	ALA	0	-0.050	-0.021	42.101	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	ARG	1	0.712	0.812	36.656	0.002	0.002	0.000	0.000	0.000	0.000
356	A	369	ARG	1	0.763	0.850	40.745	0.006	0.006	0.000	0.000	0.000	0.000
357	A	370	LYS	1	0.961	0.981	43.501	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	371	LEU	0	0.008	0.015	39.930	0.000	0.000	0.000	0.000	0.000	0.000
359	A	372	LEU	0	0.029	0.017	39.532	0.000	0.000	0.000	0.000	0.000	0.000
360	A	373	GLU	-1	-0.842	-0.942	42.562	0.000	0.000	0.000	0.000	0.000	0.000
361	A	374	SER	0	-0.123	-0.056	45.498	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	ILE	0	0.002	0.010	40.504	0.001	0.001	0.000	0.000	0.000	0.000
363	A	376	VAL	0	-0.031	-0.003	43.343	0.001	0.001	0.000	0.000	0.000	0.000
364	A	377	LYS	1	0.875	0.929	45.657	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	378	PRO	0	-0.004	-0.009	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	379	ASN	0	-0.014	-0.015	46.677	0.000	0.000	0.000	0.000	0.000	0.000
367	A	380	ASP	-1	-0.797	-0.887	50.162	0.000	0.000	0.000	0.000	0.000	0.000
368	A	381	TYR	0	-0.073	-0.031	45.978	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	382	VAL	0	-0.028	-0.019	41.839	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	383	LYS	1	0.872	0.929	44.478	0.006	0.006	0.000	0.000	0.000	0.000
371	A	384	ILE	0	0.006	0.006	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	385	ALA	0	-0.013	-0.008	43.309	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	386	HIS	0	0.068	0.039	45.325	0.002	0.002	0.000	0.000	0.000	0.000
374	A	387	HIS	1	0.773	0.861	47.036	0.003	0.003	0.000	0.000	0.000	0.000
375	A	388	ILE	0	0.007	0.016	49.098	0.001	0.001	0.000	0.000	0.000	0.000
376	A	389	GLN	0	-0.032	-0.034	49.495	0.001	0.001	0.000	0.000	0.000	0.000
377	A	390	ALA	0	-0.047	-0.008	50.821	0.000	0.000	0.000	0.000	0.000	0.000
378	A	391	ASN	0	0.009	-0.005	52.115	0.000	0.000	0.000	0.000	0.000	0.000
379	A	392	ASN	0	-0.020	-0.016	54.886	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	393	VAL	0	0.023	-0.002	54.275	0.000	0.000	0.000	0.000	0.000	0.000
381	A	394	GLU	-1	-0.745	-0.844	55.244	-0.016	-0.016	0.000	0.000	0.000	0.000
382	A	395	ASP	-1	-0.791	-0.864	54.842	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	396	LEU	0	-0.024	-0.013	49.075	0.000	0.000	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.794	0.898	52.657	0.019	0.019	0.000	0.000	0.000	0.000
385	A	398	SER	0	0.010	-0.005	54.816	0.000	0.000	0.000	0.000	0.000	0.000
386	A	399	PHE	0	-0.021	-0.010	49.175	0.000	0.000	0.000	0.000	0.000	0.000
387	A	400	PHE	0	-0.008	-0.001	49.096	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	401	TYR	0	0.041	-0.009	51.962	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	402	ARG	1	0.785	0.887	54.341	0.013	0.013	0.000	0.000	0.000	0.000
390	A	403	ALA	0	0.043	0.025	49.250	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	ILE	0	-0.056	-0.031	50.107	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	405	SER	0	-0.039	-0.018	52.258	0.000	0.000	0.000	0.000	0.000	0.000
393	A	406	GLU	-1	-0.835	-0.903	52.369	-0.013	-0.013	0.000	0.000	0.000	0.000
394	A	407	GLY	0	0.042	0.030	51.272	0.000	0.000	0.000	0.000	0.000	0.000
395	A	408	GLY	0	0.028	0.024	47.578	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	GLU	-1	-0.826	-0.924	41.459	-0.037	-0.037	0.000	0.000	0.000	0.000
397	A	410	GLY	0	0.008	0.012	46.017	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	411	VAL	0	-0.002	0.002	46.009	0.001	0.001	0.000	0.000	0.000	0.000
399	A	412	MET	0	-0.081	-0.040	39.047	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	413	VAL	0	0.019	0.018	43.243	0.002	0.002	0.000	0.000	0.000	0.000
401	A	414	LYS	1	0.839	0.927	38.715	0.014	0.014	0.000	0.000	0.000	0.000
402	A	415	ALA	0	0.058	0.023	41.861	0.001	0.001	0.000	0.000	0.000	0.000
403	A	416	ILE	0	-0.019	-0.013	43.382	0.001	0.001	0.000	0.000	0.000	0.000
404	A	417	GLY	0	0.059	0.034	44.927	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	418	LYS	1	0.842	0.899	38.591	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	419	ASP	-1	-0.854	-0.925	39.742	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.041	0.008	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	421	ILE	0	-0.039	-0.008	33.986	0.001	0.001	0.000	0.000	0.000	0.000
409	A	422	TYR	0	-0.028	-0.052	30.283	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	423	GLN	0	0.008	-0.018	31.636	0.000	0.000	0.000	0.000	0.000	0.000
411	A	424	ALA	0	0.018	-0.006	27.501	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	425	GLY	0	-0.044	-0.015	26.422	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	426	ALA	0	-0.023	0.008	27.442	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	427	ARG	1	0.802	0.870	29.940	0.055	0.055	0.000	0.000	0.000	0.000
415	A	428	GLY	0	0.033	0.010	32.911	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	429	TRP	0	0.068	0.005	36.040	0.002	0.002	0.000	0.000	0.000	0.000
417	A	430	LEU	0	0.059	0.052	36.103	0.001	0.001	0.000	0.000	0.000	0.000
418	A	431	TRP	0	0.018	0.002	35.610	0.001	0.001	0.000	0.000	0.000	0.000
419	A	432	ILE	0	-0.021	-0.009	39.138	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	433	LYS	1	0.824	0.910	36.704	0.044	0.044	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.040	0.031	42.318	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	435	LYS	1	0.804	0.887	40.500	0.039	0.039	0.000	0.000	0.000	0.000
423	A	436	ARG	1	0.987	0.982	44.374	0.030	0.030	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.794	-0.862	45.417	-0.036	-0.036	0.000	0.000	0.000	0.000
425	A	438	TYR	0	-0.064	-0.070	48.306	0.000	0.000	0.000	0.000	0.000	0.000
426	A	439	GLN	0	-0.001	0.005	50.361	0.000	0.000	0.000	0.000	0.000	0.000
427	A	440	SER	0	-0.082	-0.044	51.935	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	441	GLU	-1	-0.823	-0.871	54.431	-0.021	-0.021	0.000	0.000	0.000	0.000
429	A	442	MET	0	-0.021	-0.010	56.166	0.001	0.001	0.000	0.000	0.000	0.000
430	A	443	ALA	0	-0.047	-0.017	57.098	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	444	ASP	-1	-0.873	-0.942	58.671	-0.020	-0.020	0.000	0.000	0.000	0.000
432	A	445	THR	0	-0.024	-0.021	58.701	0.001	0.001	0.000	0.000	0.000	0.000
433	A	446	VAL	0	0.022	0.017	61.655	0.000	0.000	0.000	0.000	0.000	0.000
434	A	447	ASP	-1	-0.758	-0.854	64.446	-0.017	-0.017	0.000	0.000	0.000	0.000
435	A	448	LEU	0	-0.024	-0.023	66.628	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	VAL	0	0.043	0.024	69.801	0.000	0.000	0.000	0.000	0.000	0.000
437	A	450	VAL	0	-0.015	-0.019	71.516	0.000	0.000	0.000	0.000	0.000	0.000
438	A	451	VAL	0	0.011	-0.008	73.823	0.000	0.000	0.000	0.000	0.000	0.000
439	A	452	GLY	0	0.034	0.007	76.397	0.000	0.000	0.000	0.000	0.000	0.000
440	A	453	GLY	0	-0.011	0.005	75.356	0.000	0.000	0.000	0.000	0.000	0.000
441	A	454	PHE	0	0.003	-0.004	74.870	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	TYR	0	0.020	0.008	74.766	0.000	0.000	0.000	0.000	0.000	0.000
443	A	456	GLY	0	0.043	0.034	73.430	0.000	0.000	0.000	0.000	0.000	0.000
444	A	457	LYS	1	0.845	0.904	73.714	0.007	0.007	0.000	0.000	0.000	0.000
445	A	458	GLY	0	0.038	0.015	73.946	0.000	0.000	0.000	0.000	0.000	0.000
446	A	459	LYS	1	0.974	0.967	71.041	0.003	0.003	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.925	0.979	66.008	0.007	0.007	0.000	0.000	0.000	0.000
448	A	461	GLY	0	-0.017	-0.002	73.378	0.000	0.000	0.000	0.000	0.000	0.000
449	A	462	GLY	0	0.014	0.008	76.704	0.000	0.000	0.000	0.000	0.000	0.000
450	A	463	LYS	1	0.780	0.867	70.096	0.005	0.005	0.000	0.000	0.000	0.000
451	A	464	ILE	0	0.012	0.020	73.478	0.000	0.000	0.000	0.000	0.000	0.000
452	A	465	SER	0	-0.021	-0.022	69.813	0.000	0.000	0.000	0.000	0.000	0.000
453	A	466	SER	0	-0.065	-0.034	69.663	0.000	0.000	0.000	0.000	0.000	0.000
454	A	467	LEU	0	0.017	0.012	69.281	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	LEU	0	-0.033	-0.014	72.274	0.000	0.000	0.000	0.000	0.000	0.000
456	A	469	MET	0	-0.008	0.006	69.219	0.000	0.000	0.000	0.000	0.000	0.000
457	A	470	ALA	0	0.016	-0.008	72.934	0.000	0.000	0.000	0.000	0.000	0.000
458	A	471	ALA	0	0.062	0.040	72.056	0.000	0.000	0.000	0.000	0.000	0.000
459	A	472	TYR	0	-0.017	-0.027	73.575	0.000	0.000	0.000	0.000	0.000	0.000
460	A	473	ASN	0	-0.015	-0.026	75.634	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	474	PRO	0	0.056	0.019	76.374	0.000	0.000	0.000	0.000	0.000	0.000
462	A	475	LYS	1	0.783	0.873	77.848	0.016	0.016	0.000	0.000	0.000	0.000
463	A	476	THR	0	-0.055	-0.037	82.016	0.000	0.000	0.000	0.000	0.000	0.000
464	A	477	ASP	-1	-0.809	-0.847	81.383	-0.012	-0.012	0.000	0.000	0.000	0.000
465	A	478	SER	0	-0.032	-0.003	81.138	0.001	0.001	0.000	0.000	0.000	0.000
466	A	479	PHE	0	-0.014	-0.007	76.250	0.000	0.000	0.000	0.000	0.000	0.000
467	A	480	GLU	-1	-0.817	-0.892	77.430	-0.013	-0.013	0.000	0.000	0.000	0.000
468	A	481	SER	0	0.006	-0.013	76.001	0.000	0.000	0.000	0.000	0.000	0.000
469	A	482	VAL	0	0.040	0.019	71.061	0.000	0.000	0.000	0.000	0.000	0.000
470	A	483	CYS	0	-0.028	0.012	69.575	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	LYS	1	0.899	0.968	71.394	0.010	0.010	0.000	0.000	0.000	0.000
472	A	485	VAL	0	0.018	0.027	66.118	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	ALA	0	0.009	-0.003	67.244	0.001	0.001	0.000	0.000	0.000	0.000
474	A	487	SER	0	-0.015	0.003	62.368	0.000	0.000	0.000	0.000	0.000	0.000
475	A	488	GLY	0	0.067	0.037	60.097	0.000	0.000	0.000	0.000	0.000	0.000
476	A	489	PHE	0	0.029	0.015	60.403	0.000	0.000	0.000	0.000	0.000	0.000
477	A	490	SER	0	0.047	0.037	59.466	0.000	0.000	0.000	0.000	0.000	0.000
478	A	491	ASP	-1	-0.845	-0.955	61.206	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	492	GLU	-1	-0.948	-0.958	61.031	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	493	GLN	0	0.091	0.041	61.535	0.000	0.000	0.000	0.000	0.000	0.000
481	A	494	LEU	0	-0.066	-0.032	64.994	0.000	0.000	0.000	0.000	0.000	0.000
482	A	495	ASP	-1	-0.807	-0.882	67.149	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	496	GLU	-1	-0.885	-0.935	66.280	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	497	LEU	0	-0.038	-0.006	68.517	0.000	0.000	0.000	0.000	0.000	0.000
485	A	498	GLN	0	-0.062	-0.049	71.074	0.000	0.000	0.000	0.000	0.000	0.000
486	A	499	LYS	1	0.892	0.959	73.081	0.006	0.006	0.000	0.000	0.000	0.000
487	A	500	LYS	1	0.873	0.943	68.008	0.010	0.010	0.000	0.000	0.000	0.000
488	A	501	LEU	0	0.017	0.007	72.908	0.000	0.000	0.000	0.000	0.000	0.000
489	A	502	MET	0	-0.021	-0.022	76.022	0.000	0.000	0.000	0.000	0.000	0.000
490	A	503	GLU	-1	-0.907	-0.966	75.643	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	504	ILE	0	-0.016	0.008	76.070	0.000	0.000	0.000	0.000	0.000	0.000
492	A	505	LYS	1	0.825	0.916	80.113	0.006	0.006	0.000	0.000	0.000	0.000
493	A	506	ARG	1	0.821	0.902	81.744	0.008	0.008	0.000	0.000	0.000	0.000
494	A	507	ASP	-1	-0.855	-0.922	85.089	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	508	VAL	0	0.002	0.013	87.601	0.000	0.000	0.000	0.000	0.000	0.000
496	A	509	LYS	1	0.906	0.958	84.351	0.010	0.010	0.000	0.000	0.000	0.000
497	A	510	HIS	0	0.024	-0.001	83.223	0.000	0.000	0.000	0.000	0.000	0.000
498	A	511	PRO	0	-0.017	-0.015	85.160	0.000	0.000	0.000	0.000	0.000	0.000
499	A	512	ARG	1	0.790	0.861	79.843	0.011	0.011	0.000	0.000	0.000	0.000
500	A	513	VAL	0	0.013	0.023	79.879	0.000	0.000	0.000	0.000	0.000	0.000
501	A	514	ASN	0	0.000	-0.006	80.956	0.001	0.001	0.000	0.000	0.000	0.000
502	A	515	SER	0	0.012	-0.006	79.956	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	516	LYS	1	0.814	0.904	81.445	0.012	0.012	0.000	0.000	0.000	0.000
504	A	517	MET	0	-0.055	-0.010	75.853	0.000	0.000	0.000	0.000	0.000	0.000
505	A	518	GLU	-1	-0.786	-0.882	80.807	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	519	PRO	0	-0.050	-0.020	78.941	0.000	0.000	0.000	0.000	0.000	0.000
507	A	520	ASP	-1	-0.826	-0.924	78.901	-0.007	-0.007	0.000	0.000	0.000	0.000
508	A	521	ILE	0	-0.045	-0.024	77.898	0.000	0.000	0.000	0.000	0.000	0.000
509	A	522	TRP	0	0.009	-0.016	80.023	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	523	VAL	0	-0.012	-0.016	76.762	0.000	0.000	0.000	0.000	0.000	0.000
511	A	524	GLU	-1	-0.910	-0.945	80.165	-0.009	-0.009	0.000	0.000	0.000	0.000
512	A	525	PRO	0	-0.032	-0.011	77.283	0.000	0.000	0.000	0.000	0.000	0.000
513	A	526	VAL	0	0.006	0.005	74.862	0.000	0.000	0.000	0.000	0.000	0.000
514	A	527	TYR	0	0.046	0.010	70.918	0.000	0.000	0.000	0.000	0.000	0.000
515	A	528	VAL	0	0.036	0.028	67.774	0.000	0.000	0.000	0.000	0.000	0.000
516	A	529	ALA	0	-0.021	-0.024	66.106	0.000	0.000	0.000	0.000	0.000	0.000
517	A	530	GLU	-1	-0.791	-0.868	59.095	-0.020	-0.020	0.000	0.000	0.000	0.000
518	A	531	ILE	0	-0.071	-0.043	63.117	0.001	0.001	0.000	0.000	0.000	0.000
519	A	532	ILE	0	0.019	0.009	57.188	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	533	GLY	0	0.060	0.007	61.589	0.001	0.001	0.000	0.000	0.000	0.000
521	A	534	SER	0	-0.032	-0.026	60.503	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	535	GLU	-1	-0.907	-0.935	61.525	-0.020	-0.020	0.000	0.000	0.000	0.000
523	A	536	ILE	0	0.029	0.032	64.377	0.001	0.001	0.000	0.000	0.000	0.000
524	A	537	THR	0	-0.077	-0.041	67.847	0.000	0.000	0.000	0.000	0.000	0.000
525	A	538	ILE	0	0.040	0.019	70.564	0.000	0.000	0.000	0.000	0.000	0.000
526	A	539	SER	0	0.000	-0.013	74.349	0.000	0.000	0.000	0.000	0.000	0.000
527	A	540	PRO	0	0.067	0.019	76.298	0.000	0.000	0.000	0.000	0.000	0.000
528	A	541	LEU	0	-0.043	-0.010	76.614	0.000	0.000	0.000	0.000	0.000	0.000
529	A	542	HIS	0	-0.004	0.016	74.409	0.000	0.000	0.000	0.000	0.000	0.000
530	A	543	THR	0	-0.005	-0.009	78.062	0.000	0.000	0.000	0.000	0.000	0.000
531	A	544	CYS	0	-0.027	0.018	73.091	0.000	0.000	0.000	0.000	0.000	0.000
532	A	545	CYS	0	-0.013	-0.010	75.310	0.000	0.000	0.000	0.000	0.000	0.000
533	A	546	GLN	0	-0.018	-0.020	78.003	0.000	0.000	0.000	0.000	0.000	0.000
534	A	547	ASP	-1	-0.843	-0.904	80.889	-0.013	-0.013	0.000	0.000	0.000	0.000
535	A	548	VAL	0	-0.020	0.012	77.560	0.000	0.000	0.000	0.000	0.000	0.000
536	A	549	VAL	0	-0.023	-0.009	74.759	0.000	0.000	0.000	0.000	0.000	0.000
537	A	550	GLU	-1	-0.933	-0.970	78.066	-0.014	-0.014	0.000	0.000	0.000	0.000
538	A	551	LYS	1	0.788	0.873	79.802	0.015	0.015	0.000	0.000	0.000	0.000
539	A	552	ASP	-1	-0.846	-0.919	82.968	-0.011	-0.011	0.000	0.000	0.000	0.000
540	A	553	ALA	0	-0.084	-0.037	78.888	0.000	0.000	0.000	0.000	0.000	0.000
541	A	554	GLY	0	0.069	0.045	78.065	0.000	0.000	0.000	0.000	0.000	0.000
542	A	555	LEU	0	-0.061	-0.025	72.110	0.000	0.000	0.000	0.000	0.000	0.000
543	A	556	SER	0	-0.053	-0.058	72.078	0.001	0.001	0.000	0.000	0.000	0.000
544	A	557	ILE	0	0.035	0.030	65.760	0.000	0.000	0.000	0.000	0.000	0.000
545	A	558	ARG	1	0.827	0.907	65.150	0.018	0.018	0.000	0.000	0.000	0.000
546	A	559	PHE	0	-0.035	-0.039	62.627	0.000	0.000	0.000	0.000	0.000	0.000
547	A	560	PRO	0	0.038	0.041	63.099	0.000	0.000	0.000	0.000	0.000	0.000
548	A	561	ARG	1	0.782	0.840	58.881	0.017	0.017	0.000	0.000	0.000	0.000
549	A	562	PHE	0	-0.001	0.002	62.252	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	563	ILE	0	-0.052	-0.020	57.421	0.000	0.000	0.000	0.000	0.000	0.000
551	A	564	ARG	1	0.828	0.882	55.697	0.019	0.019	0.000	0.000	0.000	0.000
552	A	565	TRP	0	-0.032	-0.018	61.788	0.000	0.000	0.000	0.000	0.000	0.000
553	A	566	ARG	1	0.748	0.837	62.204	0.017	0.017	0.000	0.000	0.000	0.000
554	A	567	ASP	-1	-0.820	-0.916	65.528	-0.012	-0.012	0.000	0.000	0.000	0.000
555	A	568	ASP	-1	-0.861	-0.889	64.225	-0.016	-0.016	0.000	0.000	0.000	0.000
556	A	569	LYS	1	0.755	0.872	65.645	0.017	0.017	0.000	0.000	0.000	0.000
557	A	570	SER	0	-0.021	-0.027	69.082	0.001	0.001	0.000	0.000	0.000	0.000
558	A	571	PRO	0	-0.009	-0.028	72.126	0.000	0.000	0.000	0.000	0.000	0.000
559	A	572	GLU	-1	-0.775	-0.891	74.018	-0.013	-0.013	0.000	0.000	0.000	0.000
560	A	573	ASP	-1	-0.842	-0.872	69.480	-0.016	-0.016	0.000	0.000	0.000	0.000
561	A	574	ALA	0	-0.058	-0.024	69.407	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	575	THR	0	-0.019	-0.003	66.963	0.000	0.000	0.000	0.000	0.000	0.000
563	A	576	THR	0	-0.002	-0.042	69.512	0.001	0.001	0.000	0.000	0.000	0.000
564	A	577	THR	0	-0.030	-0.046	71.929	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	578	ASP	-1	-0.832	-0.898	73.807	-0.017	-0.017	0.000	0.000	0.000	0.000
566	A	579	GLU	-1	-0.795	-0.864	67.796	-0.019	-0.019	0.000	0.000	0.000	0.000
567	A	580	ILE	0	0.017	0.009	68.664	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	581	LEU	0	0.018	0.003	69.962	0.000	0.000	0.000	0.000	0.000	0.000
569	A	582	GLU	-1	-0.867	-0.921	67.197	-0.023	-0.023	0.000	0.000	0.000	0.000
570	A	583	MET	0	-0.024	-0.014	63.428	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	584	TYR	0	0.008	0.011	66.286	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	585	ASN	0	-0.033	-0.030	68.245	0.000	0.000	0.000	0.000	0.000	0.000
573	A	586	LYS	1	0.761	0.876	63.796	0.023	0.023	0.000	0.000	0.000	0.000
574	A	587	GLN	0	0.012	0.019	63.991	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	588	PRO	0	-0.040	-0.020	61.957	0.000	0.000	0.000	0.000	0.000	0.000
576	A	589	LYS	1	1.037	1.030	64.710	0.025	0.025	0.000	0.000	0.000	0.000
577	A	590	LYS	1	0.895	0.938	65.375	0.022	0.022	0.000	0.000	0.000	0.000

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