FMO DATABASE

FMODB ID: LJ829

Calculation Name: 4L6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L6Y

Chain ID: A

ChEMBL ID:

UniProt ID: O43663

Base Structure: X-ray

Registration Date: 2023-06-20

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	449
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5722021.583718
FMO2-HF: Nuclear repulsion	5531038.974591
FMO2-HF: Total energy	-190982.609128
FMO2-MP2: Total energy	-191530.61796

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
-163.785	-159.04	6.103	-5.343	-5.505	-0.048

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.993 / q_NPA : 0.986

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	4	SER	0	0.024	-0.013	2.901	1.316	3.843	0.020	-1.118	-1.430	0.000
4	A	5	GLU	-1	-0.805	-0.886	2.256	-51.239	-49.256	6.084	-4.183	-3.884	-0.048
5	A	6	VAL	0	0.002	0.006	4.490	3.270	3.505	-0.001	-0.042	-0.191	0.000
6	A	7	LEU	0	-0.012	-0.010	6.645	3.097	3.097	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.001	0.007	7.980	2.459	2.459	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.898	-0.962	7.875	-27.620	-27.620	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.936	-0.960	10.452	-18.390	-18.390	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.008	-0.015	12.368	1.973	1.973	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.031	-0.005	12.878	1.322	1.322	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.011	0.003	14.628	1.324	1.324	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.034	-0.013	16.456	1.314	1.314	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.030	0.018	18.060	0.921	0.921	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.006	0.013	19.249	1.155	1.155	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.952	0.980	20.725	12.355	12.355	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.011	-0.003	22.470	0.597	0.597	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.014	-0.010	23.055	0.588	0.588	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.018	-0.035	24.228	0.657	0.657	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.005	0.019	26.688	0.101	0.101	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.005	-0.009	28.459	0.405	0.405	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.789	0.865	29.729	9.143	9.143	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.897	-0.952	30.889	-9.267	-9.267	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.028	-0.026	31.931	0.322	0.322	0.000	0.000	0.000	0.000
25	A	26	TRP	0	-0.076	-0.051	31.394	0.272	0.272	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.836	-0.879	35.330	-8.133	-8.133	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.074	-0.018	35.382	0.209	0.209	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.044	-0.010	38.824	0.255	0.255	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.034	0.020	40.843	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.066	-0.028	37.983	0.132	0.132	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.019	-0.001	40.568	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.831	-0.913	35.919	-8.422	-8.422	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.816	-0.903	37.833	-7.299	-7.299	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.014	-0.015	38.390	-0.262	-0.262	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.850	0.922	34.667	7.927	7.927	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.035	0.053	33.335	-0.297	-0.297	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.011	-0.014	33.836	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.932	0.966	33.891	7.636	7.636	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.004	-0.028	28.947	-0.273	-0.273	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.887	-0.934	29.507	-9.687	-9.687	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.037	-0.026	30.713	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.012	-0.004	26.238	-0.157	-0.157	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.947	0.978	25.912	9.794	9.794	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.814	0.901	26.356	8.895	8.895	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.009	-0.012	26.013	-0.229	-0.229	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.001	0.011	21.526	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.926	0.962	22.869	9.935	9.935	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.839	-0.889	24.207	-9.516	-9.516	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.017	0.007	21.169	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.018	-0.019	17.729	-0.280	-0.280	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.870	-0.952	20.357	-11.628	-11.628	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.034	-0.018	22.925	0.159	0.159	0.000	0.000	0.000	0.000
53	A	54	MET	0	0.020	0.007	17.267	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.012	0.006	17.319	-0.268	-0.268	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.006	0.005	19.318	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.977	-0.988	21.074	-11.092	-11.092	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.928	-0.976	16.214	-14.016	-14.016	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.898	-0.945	18.901	-13.079	-13.079	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.009	0.015	20.385	0.251	0.251	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.028	-0.036	18.572	0.388	0.388	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.969	0.989	16.973	13.702	13.702	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.960	-0.985	20.126	-10.770	-10.770	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.868	0.933	23.366	11.266	11.266	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.006	0.006	20.084	0.314	0.314	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.018	0.008	20.495	0.199	0.199	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.905	0.952	24.116	10.536	10.536	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.076	-0.095	26.036	0.438	0.438	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.044	0.030	22.223	0.222	0.222	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.005	0.003	26.747	0.337	0.337	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.035	-0.024	29.595	0.326	0.326	0.000	0.000	0.000	0.000
71	A	72	CYS	0	0.000	-0.001	29.213	0.348	0.348	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.066	0.036	27.964	0.122	0.122	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.876	0.966	31.728	8.296	8.296	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.932	-1.001	34.658	-7.801	-7.801	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.004	0.014	31.789	0.219	0.219	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.024	-0.002	34.649	0.088	0.088	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.028	0.000	37.370	0.221	0.221	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.002	0.023	38.062	0.206	0.206	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.036	0.000	36.916	0.080	0.080	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.125	-0.075	39.886	0.119	0.119	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.896	-0.951	42.913	-6.696	-6.696	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.069	-0.030	41.482	0.172	0.172	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.025	0.001	43.577	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.041	-0.023	37.805	0.028	0.028	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.940	-0.963	35.721	-8.458	-8.458	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.015	-0.032	34.102	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.031	0.035	28.702	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.012	-0.003	27.221	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.937	-0.972	23.201	-12.511	-12.511	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.954	-0.975	23.101	-12.587	-12.587	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.019	-0.010	20.496	-0.533	-0.533	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.888	-0.949	18.541	-14.588	-14.588	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.042	-0.010	16.844	0.153	0.153	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.045	-0.023	15.074	-0.248	-0.248	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.043	0.010	16.773	0.712	0.712	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.029	-0.021	16.049	0.677	0.677	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.027	0.007	18.034	0.325	0.325	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.101	0.081	20.421	0.549	0.549	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.812	-0.864	22.197	-10.217	-10.217	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.939	0.975	22.634	11.263	11.263	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.819	-0.851	24.313	-11.112	-11.112	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.028	-0.010	26.264	0.503	0.503	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.950	0.948	24.139	11.094	11.094	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.087	-0.104	27.488	0.260	0.260	0.000	0.000	0.000	0.000
105	A	106	GLN	0	-0.022	-0.031	29.116	0.614	0.614	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.015	0.009	32.089	0.343	0.343	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.962	-0.989	32.597	-8.409	-8.409	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.028	-0.008	32.642	0.306	0.306	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.017	-0.001	35.514	0.319	0.319	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.952	0.987	36.192	8.023	8.023	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.890	0.962	38.945	7.316	7.316	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.003	-0.011	40.238	0.327	0.327	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.935	0.963	42.259	6.948	6.948	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.902	0.951	42.932	6.913	6.913	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.951	-0.988	44.254	-6.432	-6.432	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.992	1.002	45.187	6.791	6.791	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.850	0.945	48.029	6.210	6.210	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.014	-0.013	48.216	0.073	0.073	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.872	-0.941	50.327	-5.778	-5.778	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.032	0.008	52.425	0.096	0.096	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.859	0.931	54.051	5.383	5.383	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.058	0.027	55.034	0.098	0.098	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.017	-0.012	55.716	0.094	0.094	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.008	-0.010	58.061	0.118	0.118	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.963	-0.980	59.126	-5.111	-5.111	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.039	-0.017	59.986	0.080	0.080	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.878	-0.944	62.771	-4.701	-4.701	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.034	-0.033	62.359	0.086	0.086	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.950	-0.953	65.964	-4.591	-4.591	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.039	-0.033	66.454	0.086	0.086	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.013	-0.005	67.450	0.083	0.083	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.922	-0.950	70.427	-4.226	-4.226	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.001	-0.007	71.849	0.076	0.076	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.080	-0.044	71.516	0.073	0.073	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.083	-0.026	74.647	0.071	0.071	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.049	-0.020	71.750	0.052	0.052	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.038	-0.025	70.095	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.023	-0.013	67.786	0.008	0.008	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.039	0.047	64.686	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.884	-0.946	61.153	-4.999	-4.999	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.075	-0.048	59.493	0.023	0.023	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.833	-0.928	57.927	-5.310	-5.310	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.049	0.039	55.151	0.041	0.041	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.050	0.013	55.311	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.053	-0.037	52.518	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.048	-0.038	50.674	-0.155	-0.155	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.003	0.014	48.118	0.068	0.068	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.070	0.023	49.831	-0.125	-0.125	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.015	0.015	47.407	0.080	0.080	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.875	-0.950	50.330	-6.072	-6.072	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.927	-0.966	53.445	-5.565	-5.565	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.020	-0.011	50.428	0.073	0.073	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.047	-0.024	54.060	0.096	0.096	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.017	-0.009	55.662	0.138	0.138	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.062	0.035	57.391	0.076	0.076	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.909	0.950	51.567	5.882	5.882	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.003	-0.005	58.894	0.112	0.112	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.074	0.065	61.476	0.144	0.144	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.086	0.060	61.243	0.098	0.098	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.106	-0.063	61.314	0.054	0.054	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.021	-0.025	64.208	0.071	0.071	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.023	0.006	66.419	0.097	0.097	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.891	0.954	62.866	4.920	4.920	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.931	-0.962	67.251	-4.608	-4.608	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.028	-0.029	70.140	0.090	0.090	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.939	0.992	70.467	4.427	4.427	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.022	-0.021	71.963	0.065	0.065	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.010	0.016	73.825	0.062	0.062	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.990	0.985	76.287	4.169	4.169	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.976	0.992	75.527	4.153	4.153	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.940	-0.956	78.013	-3.987	-3.987	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.976	-0.997	79.637	-3.833	-3.833	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.036	-0.018	80.998	0.062	0.062	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.038	0.016	80.417	0.055	0.055	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.069	-0.044	83.454	0.059	0.059	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.023	-0.019	85.788	0.060	0.060	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.936	0.985	85.112	3.720	3.720	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.901	0.956	85.232	3.703	3.703	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.019	0.004	88.622	0.026	0.026	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.021	0.006	90.181	0.049	0.049	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.001	0.004	89.209	0.036	0.036	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.006	0.015	93.168	0.028	0.028	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.058	-0.042	95.501	0.043	0.043	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.027	-0.003	94.408	0.033	0.033	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-1.008	-1.007	96.843	-3.174	-3.174	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.907	-0.943	98.728	-3.111	-3.111	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.106	-0.070	101.090	0.044	0.044	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.894	-0.936	101.635	-3.027	-3.027	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.066	-0.030	98.769	0.052	0.052	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.001	-0.015	97.207	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.017	0.006	93.857	0.018	0.018	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.855	-0.914	96.215	-3.209	-3.209	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.078	-0.052	94.217	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.012	-0.026	90.166	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.049	0.034	86.687	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.811	-0.916	89.119	-3.346	-3.346	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.826	0.904	90.023	3.340	3.340	0.000	0.000	0.000	0.000
198	A	199	ASP	-1	-0.813	-0.908	85.436	-3.661	-3.661	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.071	-0.021	85.287	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	201	VAL	0	-0.090	-0.088	86.422	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.110	-0.031	88.318	0.022	0.022	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.922	-0.938	82.473	-3.767	-3.767	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.976	-0.973	82.984	-3.742	-3.742	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.932	-0.987	78.767	-3.919	-3.919	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.996	-0.994	75.165	-4.149	-4.149	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.043	0.030	76.413	-0.043	-0.043	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.037	-0.012	79.003	0.031	0.031	0.000	0.000	0.000	0.000
208	A	209	CYS	0	0.049	0.023	78.084	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.032	0.006	76.361	0.053	0.053	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.073	0.026	78.347	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.010	-0.020	79.050	0.037	0.037	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.875	-0.946	81.799	-3.812	-3.812	0.000	0.000	0.000	0.000
213	A	214	ASN	0	0.018	0.017	82.146	0.109	0.109	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.037	0.017	80.432	0.050	0.050	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.019	-0.001	84.861	0.049	0.049	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.067	-0.048	87.566	0.074	0.074	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.047	0.030	85.604	0.052	0.052	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.011	-0.018	86.572	0.068	0.068	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.901	0.946	90.486	3.404	3.404	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.032	0.024	91.532	0.047	0.047	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.035	0.017	91.414	0.039	0.039	0.000	0.000	0.000	0.000
222	A	223	ARG	1	0.916	0.959	91.487	3.466	3.466	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.033	-0.002	96.526	0.067	0.067	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.063	0.028	95.694	0.039	0.039	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.827	-0.901	97.743	-3.211	-3.211	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.024	0.009	99.718	0.037	0.037	0.000	0.000	0.000	0.000
227	A	228	GLN	0	0.038	-0.002	101.799	0.029	0.029	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.884	0.948	98.990	3.253	3.253	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.021	-0.027	103.093	0.026	0.026	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.042	-0.014	105.601	0.043	0.043	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.027	-0.037	106.694	0.060	0.060	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.816	-0.871	107.075	-2.917	-2.917	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.030	0.023	109.031	0.027	0.027	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.045	-0.024	111.459	0.032	0.032	0.000	0.000	0.000	0.000
235	A	236	CYS	0	-0.035	-0.028	111.769	0.030	0.030	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.825	-0.895	112.697	-2.807	-2.807	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.029	0.013	114.532	0.025	0.025	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.003	-0.005	116.640	0.024	0.024	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.785	0.870	110.217	2.899	2.899	0.000	0.000	0.000	0.000
240	A	241	THR	0	-0.077	-0.055	118.092	0.013	0.013	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.038	0.018	120.298	0.027	0.027	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.001	0.011	119.623	0.024	0.024	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.870	0.926	116.477	2.747	2.747	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.915	-0.933	123.477	-2.548	-2.548	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.021	-0.026	125.986	0.030	0.030	0.000	0.000	0.000	0.000
246	A	247	TRP	0	-0.024	-0.024	121.521	0.011	0.011	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.920	-0.956	126.463	-2.537	-2.537	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.833	0.931	129.409	2.410	2.410	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.050	-0.028	131.563	0.033	0.033	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.030	-0.014	132.725	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.047	0.028	125.471	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.029	0.001	128.663	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.812	-0.941	124.259	-2.608	-2.608	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.992	-0.980	124.280	-2.576	-2.576	0.000	0.000	0.000	0.000
255	A	256	GLU	-1	-0.836	-0.928	124.483	-2.542	-2.542	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.842	0.925	121.112	2.607	2.607	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.947	-0.975	119.737	-2.706	-2.706	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.095	0.051	119.773	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.019	0.014	119.745	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.010	-0.013	117.086	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.118	-0.083	115.635	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.054	-0.028	115.176	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.071	-0.003	113.256	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.008	-0.023	110.059	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.024	-0.005	108.227	0.007	0.007	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.015	-0.024	107.693	0.020	0.020	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.991	1.013	105.415	2.991	2.991	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.059	0.022	106.607	0.035	0.035	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.794	0.900	106.974	2.987	2.987	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.054	0.030	111.102	0.031	0.031	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.991	0.989	111.878	2.854	2.854	0.000	0.000	0.000	0.000
272	A	273	LYS	1	0.934	0.966	114.930	2.745	2.745	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.007	0.011	116.383	0.024	0.024	0.000	0.000	0.000	0.000
274	A	275	LEU	0	0.071	0.022	115.522	0.024	0.024	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.020	0.001	118.955	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.015	-0.002	120.860	0.023	0.023	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.864	-0.926	121.544	-2.578	-2.578	0.000	0.000	0.000	0.000
278	A	279	VAL	0	0.005	0.012	121.884	0.023	0.023	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.818	-0.917	124.731	-2.548	-2.548	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.873	0.941	125.407	2.574	2.574	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.032	-0.017	125.942	0.028	0.028	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.888	-0.956	128.407	-2.451	-2.451	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.907	-0.947	130.715	-2.375	-2.375	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.026	-0.014	132.086	0.028	0.028	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.893	0.948	131.533	2.473	2.473	0.000	0.000	0.000	0.000
286	A	287	MET	0	0.006	0.020	134.702	0.027	0.027	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.058	-0.031	136.589	0.044	0.044	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.105	-0.052	136.826	0.030	0.030	0.000	0.000	0.000	0.000
289	A	290	MET	0	0.010	-0.007	138.232	0.015	0.015	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.965	1.001	140.729	2.295	2.295	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.826	0.901	142.310	2.228	2.228	0.000	0.000	0.000	0.000
292	A	293	VAL	0	0.025	0.003	143.215	0.020	0.020	0.000	0.000	0.000	0.000
293	A	294	ILE	0	0.042	0.027	143.782	0.020	0.020	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.899	-0.940	146.695	-2.146	-2.146	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.039	0.012	148.254	0.018	0.018	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.019	0.002	149.550	0.018	0.018	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.845	0.922	147.540	2.193	2.193	0.000	0.000	0.000	0.000
298	A	299	VAL	0	-0.001	0.017	152.793	0.020	0.020	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.929	-0.969	152.975	-2.100	-2.100	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.013	-0.010	153.197	0.017	0.017	0.000	0.000	0.000	0.000
301	A	302	VAL	0	0.018	0.002	156.682	0.017	0.017	0.000	0.000	0.000	0.000
302	A	303	GLN	0	-0.036	0.003	158.618	0.014	0.014	0.000	0.000	0.000	0.000
303	A	304	TYR	0	0.014	-0.025	158.639	0.014	0.014	0.000	0.000	0.000	0.000
304	A	305	TRP	0	-0.040	-0.020	156.661	0.013	0.013	0.000	0.000	0.000	0.000
305	A	306	ASP	-1	-0.824	-0.912	162.671	-1.970	-1.970	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.160	-0.057	163.228	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	CYS	0	-0.046	-0.030	165.488	0.011	0.011	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.013	0.023	163.800	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.061	0.032	166.017	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	SER	0	-0.071	-0.055	167.303	0.000	0.000	0.000	0.000	0.000	0.000
311	A	312	GLN	0	0.062	0.004	162.443	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	313	GLU	-1	-0.791	-0.847	162.762	-1.961	-1.961	0.000	0.000	0.000	0.000
313	A	314	GLN	0	-0.086	-0.070	162.621	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	315	ARG	1	0.783	0.868	160.676	1.973	1.973	0.000	0.000	0.000	0.000
315	A	316	GLN	0	-0.013	-0.010	158.560	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	317	ALA	0	-0.028	0.000	157.960	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	318	PHE	0	-0.031	-0.005	152.110	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.022	-0.004	153.717	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	320	PRO	0	-0.103	-0.027	149.370	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.046	0.006	151.401	0.000	0.000	0.000	0.000	0.000	0.000
321	A	322	CYS	0	-0.011	-0.025	150.877	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	323	ALA	0	0.000	0.023	146.437	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	324	GLU	-1	-0.869	-0.915	143.886	-2.215	-2.215	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.946	-1.011	139.041	-2.319	-2.319	0.000	0.000	0.000	0.000
325	A	326	TYR	0	-0.072	-0.009	138.768	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	327	THR	0	0.054	0.023	138.081	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.907	-0.970	136.367	-2.353	-2.353	0.000	0.000	0.000	0.000
328	A	329	SER	0	0.018	0.010	140.451	0.014	0.014	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.009	0.007	142.983	0.019	0.019	0.000	0.000	0.000	0.000
330	A	331	LEU	0	0.039	0.017	142.275	0.017	0.017	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.036	0.009	141.558	0.013	0.013	0.000	0.000	0.000	0.000
332	A	333	LEU	0	-0.031	-0.003	145.886	0.017	0.017	0.000	0.000	0.000	0.000
333	A	334	HIS	0	-0.017	-0.023	148.294	0.020	0.020	0.000	0.000	0.000	0.000
334	A	335	ASP	-1	-0.865	-0.921	146.660	-2.185	-2.185	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.045	-0.031	150.012	0.016	0.016	0.000	0.000	0.000	0.000
336	A	337	GLU	-1	-0.908	-0.946	151.844	-2.051	-2.051	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.055	0.024	152.526	0.020	0.020	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.039	-0.012	152.308	0.015	0.015	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.840	0.912	155.338	2.077	2.077	0.000	0.000	0.000	0.000
340	A	341	LEU	0	0.012	0.006	157.769	0.017	0.017	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.958	0.979	154.487	2.106	2.106	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.018	-0.013	158.193	0.020	0.020	0.000	0.000	0.000	0.000
343	A	344	TYR	0	-0.005	0.005	161.101	0.017	0.017	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.005	-0.010	163.073	0.014	0.014	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.952	-0.985	162.748	-1.972	-1.972	0.000	0.000	0.000	0.000
346	A	347	VAL	0	-0.057	-0.023	164.739	0.010	0.010	0.000	0.000	0.000	0.000
347	A	348	HIS	0	-0.001	0.010	167.067	0.016	0.016	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.933	0.990	166.571	1.946	1.946	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.873	-0.949	169.179	-1.869	-1.869	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.069	-0.036	172.123	0.015	0.015	0.000	0.000	0.000	0.000
351	A	352	PHE	0	0.061	0.006	168.626	0.011	0.011	0.000	0.000	0.000	0.000
352	A	353	GLU	-1	-0.897	-0.943	170.605	-1.898	-1.898	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.019	-0.015	172.988	0.010	0.010	0.000	0.000	0.000	0.000
354	A	355	VAL	0	-0.025	-0.014	173.732	0.012	0.012	0.000	0.000	0.000	0.000
355	A	356	GLN	0	0.010	0.000	172.392	0.004	0.004	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.927	0.966	174.779	1.820	1.820	0.000	0.000	0.000	0.000
357	A	358	TRP	0	-0.029	-0.002	177.585	0.014	0.014	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.835	-0.928	176.756	-1.801	-1.801	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.903	-0.933	174.626	-1.851	-1.851	0.000	0.000	0.000	0.000
360	A	361	THR	0	-0.115	-0.079	178.553	0.010	0.010	0.000	0.000	0.000	0.000
361	A	362	TRP	0	0.005	0.011	181.817	0.018	0.018	0.000	0.000	0.000	0.000
362	A	363	ARG	1	0.991	1.008	179.515	1.806	1.806	0.000	0.000	0.000	0.000
363	A	364	LEU	0	-0.008	-0.013	180.713	0.011	0.011	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.017	-0.017	183.741	0.012	0.012	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.027	0.018	184.525	0.014	0.014	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.850	-0.910	184.529	-1.745	-1.745	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.065	-0.053	186.006	0.010	0.010	0.000	0.000	0.000	0.000
368	A	369	GLU	-1	-0.765	-0.853	189.482	-1.667	-1.667	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.817	0.912	188.168	1.723	1.723	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.764	0.861	188.215	1.717	1.717	0.000	0.000	0.000	0.000
371	A	372	ALA	0	-0.008	0.009	191.751	0.008	0.008	0.000	0.000	0.000	0.000
372	A	373	SER	0	-0.065	-0.032	194.193	0.011	0.011	0.000	0.000	0.000	0.000
373	A	374	ASH	0	-0.127	-0.055	194.503	0.008	0.008	0.000	0.000	0.000	0.000
374	A	375	PRO	0	0.074	0.041	192.844	0.007	0.007	0.000	0.000	0.000	0.000
375	A	376	ASN	0	-0.039	-0.020	191.259	0.011	0.011	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.966	0.993	194.704	1.651	1.651	0.000	0.000	0.000	0.000
377	A	378	PHE	0	0.066	0.025	196.146	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.049	-0.043	196.766	0.000	0.000	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.010	0.004	193.667	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	ARG	1	0.917	0.970	186.288	1.727	1.727	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.000	0.005	189.492	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.037	0.016	189.835	0.009	0.009	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.025	-0.027	190.112	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	385	LEU	0	0.119	0.067	193.118	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.035	0.022	195.623	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	387	LYS	1	0.890	0.941	187.996	1.725	1.725	0.000	0.000	0.000	0.000
387	A	388	GLU	-1	-0.817	-0.914	190.287	-1.708	-1.708	0.000	0.000	0.000	0.000
388	A	389	GLU	-1	-0.869	-0.929	192.317	-1.659	-1.659	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.933	0.959	193.412	1.652	1.652	0.000	0.000	0.000	0.000
390	A	391	GLN	0	0.013	0.001	187.331	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.889	0.950	189.990	1.663	1.663	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.040	0.015	191.678	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	394	LYS	1	0.892	0.939	185.827	1.744	1.744	0.000	0.000	0.000	0.000
394	A	395	LEU	0	0.003	-0.001	185.513	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	396	GLN	0	0.057	0.033	188.821	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	397	LYS	1	0.901	0.947	191.541	1.670	1.670	0.000	0.000	0.000	0.000
397	A	398	MET	0	-0.069	-0.034	183.539	0.001	0.001	0.000	0.000	0.000	0.000
398	A	399	LEU	0	0.067	0.024	184.858	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	400	PRO	0	0.081	0.047	186.686	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.883	0.943	187.302	1.716	1.716	0.000	0.000	0.000	0.000
401	A	402	LEU	0	0.026	0.018	181.729	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	403	GLU	-1	-0.897	-0.946	183.426	-1.738	-1.738	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.858	-0.931	184.992	-1.731	-1.731	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.969	-0.975	180.609	-1.802	-1.802	0.000	0.000	0.000	0.000
405	A	406	LEU	0	-0.026	-0.035	178.378	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	407	LYS	1	0.820	0.907	180.500	1.725	1.725	0.000	0.000	0.000	0.000
407	A	408	ALA	0	0.037	0.030	182.549	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	409	ARG	1	0.905	0.953	175.709	1.834	1.834	0.000	0.000	0.000	0.000
409	A	410	ILE	0	0.006	0.005	177.160	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	411	GLU	-1	-0.954	-0.958	177.758	-1.775	-1.775	0.000	0.000	0.000	0.000
411	A	412	LEU	0	-0.029	-0.026	176.888	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	413	TRP	0	-0.060	-0.026	169.750	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.935	-1.007	174.100	-1.844	-1.844	0.000	0.000	0.000	0.000
414	A	415	GLN	0	-0.118	-0.035	175.859	0.006	0.006	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.909	-0.951	173.680	-1.850	-1.850	0.000	0.000	0.000	0.000
416	A	417	HIS	0	-0.040	-0.003	166.615	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	418	SER	0	-0.008	-0.017	169.918	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.953	0.993	171.457	1.877	1.877	0.000	0.000	0.000	0.000
419	A	420	ALA	0	0.013	-0.012	172.946	0.013	0.013	0.000	0.000	0.000	0.000
420	A	421	PHE	0	0.063	0.024	170.528	-0.013	-0.013	0.000	0.000	0.000	0.000
421	A	422	MET	0	-0.070	-0.034	170.439	0.017	0.017	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.031	0.026	171.893	-0.012	-0.012	0.000	0.000	0.000	0.000
423	A	424	ASN	0	-0.016	-0.013	171.941	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	GLY	0	0.049	0.034	173.083	0.007	0.007	0.000	0.000	0.000	0.000
425	A	426	GLN	0	0.006	-0.001	174.704	0.007	0.007	0.000	0.000	0.000	0.000
426	A	427	LYS	1	0.813	0.882	176.865	1.786	1.786	0.000	0.000	0.000	0.000
427	A	428	PHE	0	0.083	0.056	176.519	0.006	0.006	0.000	0.000	0.000	0.000
428	A	429	MET	0	0.008	0.002	178.426	0.003	0.003	0.000	0.000	0.000	0.000
429	A	430	GLU	-1	-0.849	-0.906	181.351	-1.765	-1.765	0.000	0.000	0.000	0.000
430	A	431	TYR	0	0.034	0.024	178.817	0.006	0.006	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.033	0.008	181.537	0.007	0.007	0.000	0.000	0.000	0.000
432	A	433	ALA	0	-0.013	-0.020	183.888	0.010	0.010	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.877	-0.920	183.409	-1.741	-1.741	0.000	0.000	0.000	0.000
434	A	435	GLN	0	-0.016	-0.016	182.525	0.011	0.011	0.000	0.000	0.000	0.000
435	A	436	TRP	0	-0.051	-0.047	185.935	0.018	0.018	0.000	0.000	0.000	0.000
436	A	437	GLU	-1	-0.915	-0.942	188.817	-1.678	-1.678	0.000	0.000	0.000	0.000
437	A	438	MET	0	0.020	0.010	185.949	0.008	0.008	0.000	0.000	0.000	0.000
438	A	439	HIS	0	0.048	0.026	189.481	0.011	0.011	0.000	0.000	0.000	0.000
439	A	440	ARG	1	0.927	0.963	191.003	1.668	1.668	0.000	0.000	0.000	0.000
440	A	441	LEU	0	0.022	0.015	191.453	0.013	0.013	0.000	0.000	0.000	0.000
441	A	442	GLU	-1	-0.828	-0.902	190.521	-1.692	-1.692	0.000	0.000	0.000	0.000
442	A	443	LYS	1	0.753	0.857	193.927	1.684	1.684	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.780	-0.860	196.958	-1.603	-1.603	0.000	0.000	0.000	0.000
444	A	445	ARG	1	0.871	0.902	196.025	1.645	1.645	0.000	0.000	0.000	0.000
445	A	446	ALA	0	0.047	0.015	197.615	0.008	0.008	0.000	0.000	0.000	0.000
446	A	447	LYS	1	0.735	0.858	199.371	1.610	1.610	0.000	0.000	0.000	0.000
447	A	448	GLN	0	-0.090	-0.044	200.810	0.008	0.008	0.000	0.000	0.000	0.000
448	A	449	GLU	-1	-0.848	-0.878	199.866	-1.617	-1.617	0.000	0.000	0.000	0.000
449	A	450	ARG	1	0.823	0.910	201.025	1.621	1.621	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)