FMO DATABASE

FMODB ID: MMK2Z

Calculation Name: 1NI5-A-Xray315

Preferred Name: tRNA(Ile)-lysidine synthase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NI5

Chain ID: A

ChEMBL ID: CHEMBL3309031

UniProt ID: P52097

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	433
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6970387.56188
FMO2-HF: Nuclear repulsion	6802220.040142
FMO2-HF: Total energy	-168167.521738
FMO2-MP2: Total energy	-168663.312785

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:0:SER )

Summations of interaction energy for fragment #1(A:0:SER )

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.
-13.426	-7.208	2.319	-3.706	-4.831	0.004

Interaction energy analysis for fragmet #1(A:0:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.019

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	2	THR	0	0.091	0.044	3.036	-3.097	-1.128	0.030	-0.904	-1.095	0.000
4	A	3	LEU	0	-0.026	-0.016	2.291	-0.872	0.127	1.805	-1.176	-1.627	-0.003
5	A	4	THR	0	-0.047	-0.039	3.122	-1.678	-0.158	0.048	-0.734	-0.835	0.004
6	A	5	LEU	0	0.074	0.034	5.509	-0.566	-0.447	0.000	-0.008	-0.111	0.000
7	A	6	ASN	0	-0.008	0.003	6.882	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	7	ARG	1	0.920	0.972	7.415	-1.070	-1.070	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.115	-0.077	9.093	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.018	0.000	11.769	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.073	0.052	12.810	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.076	-0.008	14.946	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.012	0.003	17.116	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.990	0.999	17.933	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.022	0.022	20.284	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	15	ILE	0	0.012	0.033	16.645	0.009	0.009	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.051	0.028	20.043	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.006	-0.009	17.124	0.018	0.018	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.031	-0.018	19.854	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	19	PHE	0	0.000	-0.010	18.601	0.029	0.029	0.000	0.000	0.000	0.000
21	A	20	SER	0	0.002	0.011	21.459	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.079	-0.022	21.272	0.020	0.020	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.041	0.034	20.730	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	LEU	0	0.019	0.021	14.557	0.023	0.023	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.795	-0.887	14.543	0.512	0.512	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.005	-0.015	14.791	0.046	0.046	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.053	-0.029	15.645	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.051	-0.035	10.313	0.009	0.009	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.017	0.003	11.322	0.073	0.073	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.007	-0.013	12.732	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	30	HIS	0	0.047	0.034	10.409	0.056	0.056	0.000	0.000	0.000	0.000
32	A	31	GLN	0	0.011	-0.010	6.979	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.006	0.002	10.325	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.025	-0.006	13.025	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.013	-0.011	9.093	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	35	TRP	0	-0.014	-0.025	10.822	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.866	0.932	11.897	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.081	-0.036	14.368	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.900	-0.938	11.197	-0.186	-0.186	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.102	-0.033	13.701	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.059	0.010	16.494	0.025	0.025	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.017	-0.005	20.038	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.050	-0.009	16.964	0.009	0.009	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.015	0.003	20.032	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.016	-0.020	16.633	0.016	0.016	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.799	0.895	20.448	-0.170	-0.170	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.022	0.034	20.963	0.027	0.027	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.017	-0.005	22.526	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.014	0.001	24.738	0.007	0.007	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.026	-0.022	26.364	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	50	HIS	1	0.899	0.955	29.031	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	51	HIS	0	-0.051	-0.027	28.800	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.011	0.005	33.701	0.003	0.003	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.014	-0.007	36.208	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.024	0.005	32.261	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.055	0.028	35.125	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	ASN	0	0.034	0.008	31.666	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.006	0.011	32.153	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.904	-0.960	32.203	0.114	0.114	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.023	0.009	31.746	0.001	0.001	0.000	0.000	0.000	0.000
61	A	60	TRP	0	0.042	0.007	27.668	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.011	0.006	27.568	0.010	0.010	0.000	0.000	0.000	0.000
63	A	62	THR	0	0.042	0.028	28.603	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	HIS	0	0.017	0.010	21.917	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	CYS	0	-0.108	-0.069	24.163	0.017	0.017	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.857	-0.940	24.781	0.129	0.129	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.043	-0.017	26.095	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.011	0.024	20.794	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	68	CYS	0	0.000	0.015	21.636	0.007	0.007	0.000	0.000	0.000	0.000
70	A	69	GLN	0	0.021	0.020	22.738	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	70	GLN	0	-0.069	-0.026	21.699	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	71	TRP	0	-0.001	-0.015	16.189	0.010	0.010	0.000	0.000	0.000	0.000
73	A	72	GLN	0	-0.047	-0.010	20.365	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.027	-0.016	19.374	0.002	0.002	0.000	0.000	0.000	0.000
75	A	74	PRO	0	-0.007	0.011	22.705	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	75	LEU	0	0.025	-0.019	24.269	0.016	0.016	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.017	0.010	26.504	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.033	-0.003	27.945	0.013	0.013	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.840	-0.901	30.380	0.114	0.114	0.000	0.000	0.000	0.000
80	A	79	ARG	1	0.966	0.965	32.122	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.008	0.013	33.983	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	81	GLN	0	0.006	0.000	35.516	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.042	-0.028	37.717	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	ALA	0	0.028	0.001	37.796	0.007	0.007	0.000	0.000	0.000	0.000
85	A	84	GLN	0	-0.046	-0.016	40.118	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.881	-0.935	42.619	0.075	0.075	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.024	0.006	41.926	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.030	-0.025	36.736	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.099	0.025	36.161	0.003	0.003	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.100	0.067	30.492	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.923	-0.962	28.314	0.192	0.192	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.092	-0.068	31.114	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	92	GLN	0	0.020	0.030	33.200	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.057	0.017	31.556	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.918	0.965	24.186	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	95	GLN	0	-0.003	0.017	29.720	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.062	0.032	32.165	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.942	0.980	25.871	-0.214	-0.214	0.000	0.000	0.000	0.000
99	A	98	TYR	0	0.022	0.006	23.102	0.006	0.006	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.012	0.010	28.829	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.005	-0.009	29.999	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.039	-0.019	24.640	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.010	-0.002	28.020	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.820	0.899	30.209	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.075	-0.040	29.651	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.012	0.009	24.950	0.010	0.010	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.016	-0.016	27.628	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	107	PRO	0	0.027	0.011	27.920	0.009	0.009	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.010	-0.003	26.452	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.797	-0.901	23.370	0.178	0.178	0.000	0.000	0.000	0.000
111	A	110	VAL	0	-0.033	-0.027	18.669	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.004	0.017	20.654	0.013	0.013	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.002	-0.003	15.002	0.024	0.024	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.061	-0.083	17.521	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.039	0.005	15.118	0.057	0.057	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.027	0.074	16.088	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.001	-0.013	12.703	0.060	0.060	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.011	0.018	12.394	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.895	-0.962	14.435	0.336	0.336	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.764	-0.880	17.294	0.379	0.379	0.000	0.000	0.000	0.000
121	A	120	GLN	0	0.005	-0.001	15.719	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	121	CYS	0	-0.068	-0.016	18.613	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.828	-0.936	20.454	0.242	0.242	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.060	-0.024	21.741	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.007	0.009	22.126	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.040	0.014	24.078	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.027	-0.014	26.450	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	127	ALA	0	-0.025	-0.017	26.916	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.059	0.022	27.651	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.915	0.994	29.794	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	130	ARG	1	0.879	0.938	29.066	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	131	GLY	0	-0.026	-0.016	32.983	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	132	SER	0	-0.131	-0.056	29.749	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.049	0.001	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	PRO	0	0.097	0.022	27.055	0.010	0.010	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.049	0.039	26.045	0.010	0.010	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.067	-0.046	26.281	0.010	0.010	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.053	-0.006	25.205	0.012	0.012	0.000	0.000	0.000	0.000
139	A	138	SER	0	0.000	-0.002	22.046	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.040	-0.027	20.511	0.026	0.026	0.000	0.000	0.000	0.000
141	A	140	MET	0	-0.072	-0.025	18.552	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.046	0.025	17.802	0.018	0.018	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.796	-0.900	10.770	0.787	0.787	0.000	0.000	0.000	0.000
144	A	143	VAL	0	0.008	-0.010	15.266	0.018	0.018	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.039	-0.004	18.058	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.886	-0.941	21.743	0.149	0.149	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.089	-0.065	24.746	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.035	0.007	26.362	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.009	0.021	29.249	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	THR	0	-0.005	0.012	24.302	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.920	0.908	19.282	-0.216	-0.216	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.055	-0.027	19.632	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.008	-0.011	14.335	0.009	0.009	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.863	0.915	15.024	-0.357	-0.357	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.053	0.021	10.286	0.045	0.045	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.030	-0.019	8.954	0.183	0.183	0.000	0.000	0.000	0.000
157	A	156	LEU	0	0.003	0.018	10.670	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	157	ALA	0	-0.011	-0.020	8.565	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.857	0.940	2.436	-7.255	-5.714	0.436	-0.875	-1.102	0.003
160	A	159	THR	0	0.067	0.008	8.994	-0.217	-0.217	0.000	0.000	0.000	0.000
161	A	160	ARG	1	1.013	1.000	11.079	-0.278	-0.278	0.000	0.000	0.000	0.000
162	A	161	GLY	0	0.000	0.003	12.779	0.011	0.011	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.770	-0.870	6.036	1.613	1.613	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.028	0.006	9.218	0.232	0.232	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.030	-0.003	11.039	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	165	GLN	0	-0.029	-0.023	8.941	0.008	0.008	0.000	0.000	0.000	0.000
167	A	166	TRP	0	-0.032	-0.020	4.248	0.144	0.214	0.000	-0.009	-0.061	0.000
168	A	167	ALA	0	0.040	-0.015	9.728	-0.178	-0.178	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.916	0.977	12.970	-0.435	-0.435	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.042	-0.012	7.766	-0.169	-0.169	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.021	-0.004	6.910	-0.184	-0.184	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.943	-0.961	13.041	0.180	0.180	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.021	-0.005	12.484	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.883	0.939	16.772	-0.189	-0.189	0.000	0.000	0.000	0.000
175	A	174	TRP	0	-0.073	-0.028	17.212	0.029	0.029	0.000	0.000	0.000	0.000
176	A	175	ILE	0	-0.020	0.017	20.753	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.908	-0.995	21.432	0.325	0.325	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.914	-0.946	24.510	0.147	0.147	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.852	-0.938	26.585	0.168	0.168	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.034	0.001	27.512	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.028	-0.022	30.665	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	181	GLN	0	-0.020	-0.019	32.180	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.851	-0.920	31.383	0.134	0.134	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.919	-0.992	32.103	0.128	0.128	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.000	0.011	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.074	-0.020	31.976	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.907	-0.968	30.858	0.136	0.136	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.873	0.937	23.736	-0.214	-0.214	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.033	0.015	26.264	0.024	0.024	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.002	0.007	28.144	0.002	0.002	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.031	-0.021	25.616	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.992	1.001	20.531	-0.274	-0.274	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.004	0.006	24.381	0.006	0.006	0.000	0.000	0.000	0.000
194	A	193	ARG	1	0.915	0.970	27.025	-0.133	-0.133	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.015	0.004	27.191	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	195	VAL	0	0.031	0.014	21.436	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.006	0.030	23.676	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.030	-0.017	24.689	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.044	-0.029	24.422	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.064	-0.040	17.924	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	200	GLN	0	0.051	0.030	22.658	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.824	0.920	25.018	-0.070	-0.070	0.000	0.000	0.000	0.000
203	A	202	TRP	0	0.017	0.007	22.624	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.073	0.058	19.029	0.021	0.021	0.000	0.000	0.000	0.000
205	A	204	HIS	0	-0.012	-0.023	15.750	0.012	0.012	0.000	0.000	0.000	0.000
206	A	205	PHE	0	0.031	0.016	17.796	0.003	0.003	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.061	0.006	17.063	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.916	-0.948	11.808	0.251	0.251	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.051	-0.035	15.630	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	THR	0	-0.012	-0.011	18.401	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.036	0.032	14.931	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	ARG	1	0.966	0.994	14.965	-0.084	-0.084	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.016	0.002	16.928	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.007	0.001	18.613	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.012	-0.017	15.948	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.026	0.016	17.982	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	216	CYS	0	-0.098	-0.039	20.548	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.028	0.001	19.730	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	218	GLU	-1	-0.925	-0.951	19.736	0.033	0.033	0.000	0.000	0.000	0.000
220	A	219	GLN	0	0.013	0.013	21.488	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.938	-0.977	24.878	0.081	0.081	0.000	0.000	0.000	0.000
222	A	221	SER	0	-0.018	-0.016	22.957	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.038	0.026	24.953	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.078	-0.046	26.595	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	224	ASP	-1	-0.830	-0.923	26.638	0.087	0.087	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.980	-0.979	26.959	0.023	0.023	0.000	0.000	0.000	0.000
227	A	226	LEU	0	-0.039	-0.035	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.076	-0.037	32.148	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.036	0.030	31.956	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.877	-0.930	33.829	0.026	0.026	0.000	0.000	0.000	0.000
231	A	230	ASP	-1	-0.847	-0.913	37.337	0.031	0.031	0.000	0.000	0.000	0.000
232	A	231	LEU	0	-0.033	-0.034	33.616	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	ALA	0	-0.026	-0.011	37.184	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	HIS	0	-0.027	-0.006	38.551	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	CYS	0	-0.063	-0.042	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	GLN	0	0.036	0.038	35.765	0.004	0.004	0.000	0.000	0.000	0.000
237	A	236	SER	0	-0.034	-0.019	41.012	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	PRO	0	0.008	-0.017	41.610	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	GLN	0	-0.008	-0.007	42.146	0.003	0.003	0.000	0.000	0.000	0.000
240	A	239	GLY	0	0.051	0.044	40.630	0.003	0.003	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.099	-0.054	41.498	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	LEU	0	0.007	0.003	40.146	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	GLN	0	0.033	-0.005	43.421	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	ILE	0	-0.005	0.003	45.621	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.003	-0.018	47.805	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	PRO	0	-0.004	-0.007	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	MET	0	0.040	0.016	41.258	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LEU	0	-0.065	-0.033	45.622	0.000	0.000	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.001	0.002	47.908	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	MET	0	-0.050	0.019	41.578	0.000	0.000	0.000	0.000	0.000	0.000
251	A	250	SER	0	0.039	0.015	41.321	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.835	-0.926	42.221	0.037	0.037	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.008	-0.003	37.304	0.003	0.003	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.888	0.926	37.669	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.916	0.957	38.236	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.005	0.010	37.861	0.003	0.003	0.000	0.000	0.000	0.000
257	A	256	ALA	0	0.009	0.004	33.933	0.006	0.006	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.079	0.050	34.508	0.005	0.005	0.000	0.000	0.000	0.000
259	A	258	ILE	0	-0.004	-0.011	36.662	0.003	0.003	0.000	0.000	0.000	0.000
260	A	259	ARG	1	0.850	0.926	31.351	-0.086	-0.086	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.869	0.915	29.382	-0.071	-0.071	0.000	0.000	0.000	0.000
262	A	261	TRP	0	-0.040	-0.011	33.358	0.003	0.003	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.051	-0.039	35.887	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	ALA	0	-0.015	-0.007	30.474	0.004	0.004	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.073	0.055	32.095	0.005	0.005	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.112	-0.046	33.672	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.014	-0.008	30.780	0.006	0.006	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.021	0.004	32.962	0.001	0.001	0.000	0.000	0.000	0.000
269	A	268	PRO	0	-0.049	-0.019	33.014	0.007	0.007	0.000	0.000	0.000	0.000
270	A	269	MET	0	0.015	0.001	29.570	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.049	0.033	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	SER	0	0.007	-0.004	34.993	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	ARG	1	0.975	0.963	30.562	-0.097	-0.097	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.802	-0.890	37.653	0.051	0.051	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.045	-0.019	39.435	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.028	-0.020	35.938	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.014	0.019	40.528	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.909	0.946	43.194	-0.057	-0.057	0.000	0.000	0.000	0.000
279	A	278	ILE	0	0.012	0.018	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.023	0.001	44.515	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	280	GLN	0	0.013	-0.011	46.236	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.905	-0.961	48.618	0.043	0.043	0.000	0.000	0.000	0.000
283	A	282	VAL	0	-0.043	-0.014	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.023	-0.015	47.160	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.027	-0.012	49.274	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.002	0.028	52.066	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.902	0.943	54.169	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	287	GLU	-1	-0.725	-0.858	54.263	0.032	0.032	0.000	0.000	0.000	0.000
289	A	288	ASP	-1	-0.966	-0.991	56.594	0.026	0.026	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.053	-0.027	58.160	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	-0.053	-0.017	55.725	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	PRO	0	0.025	0.044	51.578	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	CYS	0	-0.032	-0.042	49.819	0.002	0.002	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.031	0.043	44.148	0.000	0.000	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.930	0.963	45.876	-0.051	-0.051	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.017	-0.014	39.540	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	GLY	0	0.017	0.013	41.386	0.004	0.004	0.000	0.000	0.000	0.000
298	A	297	ALA	0	-0.011	-0.014	41.681	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	298	PHE	0	0.012	0.004	38.822	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.802	-0.902	43.093	0.050	0.050	0.000	0.000	0.000	0.000
301	A	300	ILE	0	0.017	0.027	41.011	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	ARG	1	0.880	0.918	45.189	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	302	ARG	1	0.889	0.936	48.004	-0.031	-0.031	0.000	0.000	0.000	0.000
304	A	303	TYR	0	-0.068	-0.026	50.514	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	304	GLN	0	0.019	0.001	51.115	0.002	0.002	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.044	-0.033	51.839	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	GLN	0	0.038	0.055	47.311	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	LEU	0	-0.020	-0.004	43.977	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	TRP	0	-0.007	-0.022	44.751	0.002	0.002	0.000	0.000	0.000	0.000
310	A	309	TRP	0	0.063	0.032	38.556	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	310	ILE	0	-0.007	-0.007	42.703	0.000	0.000	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.951	0.969	41.224	-0.072	-0.072	0.000	0.000	0.000	0.000
313	A	312	SER	0	-0.044	-0.014	44.473	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	313	VAL	0	0.041	0.007	47.282	0.001	0.001	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.051	-0.021	50.279	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	315	GLY	0	0.051	0.033	53.541	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	316	GLN	0	0.018	-0.006	56.059	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.015	0.002	59.418	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	318	GLU	-1	-0.884	-0.949	62.436	0.029	0.029	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.036	0.005	60.097	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	ILE	0	-0.028	-0.028	63.500	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.007	0.020	61.425	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	PRO	0	-0.013	-0.013	64.373	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	323	TRP	0	0.008	0.025	62.816	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	GLN	0	0.028	-0.002	66.910	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	THR	0	-0.013	-0.008	66.363	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	326	TRP	0	0.088	0.014	65.846	0.001	0.001	0.000	0.000	0.000	0.000
328	A	327	LEU	0	-0.047	-0.012	65.872	0.000	0.000	0.000	0.000	0.000	0.000
329	A	328	GLN	0	-0.062	-0.031	62.586	0.001	0.001	0.000	0.000	0.000	0.000
330	A	329	PRO	0	0.013	0.007	58.389	0.000	0.000	0.000	0.000	0.000	0.000
331	A	330	LEU	0	-0.013	0.001	60.134	0.000	0.000	0.000	0.000	0.000	0.000
332	A	331	GLU	-1	-0.949	-0.978	53.492	0.047	0.047	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.037	-0.024	55.653	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	333	PRO	0	-0.009	-0.009	55.464	0.002	0.002	0.000	0.000	0.000	0.000
335	A	334	ALA	0	-0.004	-0.017	52.673	0.001	0.001	0.000	0.000	0.000	0.000
336	A	335	GLY	0	0.027	0.016	50.107	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	LEU	0	-0.011	0.000	50.145	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.013	0.011	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	338	SER	0	0.005	0.021	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.012	0.000	55.600	0.000	0.000	0.000	0.000	0.000	0.000
341	A	340	GLN	0	0.000	-0.018	57.908	0.000	0.000	0.000	0.000	0.000	0.000
342	A	341	LEU	0	0.005	0.010	60.915	0.000	0.000	0.000	0.000	0.000	0.000
343	A	342	ASN	0	0.033	0.025	58.974	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	ALA	0	0.017	-0.005	63.414	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	344	GLY	0	0.019	0.013	64.872	0.000	0.000	0.000	0.000	0.000	0.000
346	A	345	GLY	0	-0.041	-0.026	64.531	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ASP	-1	-0.873	-0.924	66.105	0.020	0.020	0.000	0.000	0.000	0.000
348	A	347	ILE	0	-0.058	-0.013	64.805	0.000	0.000	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.941	0.974	68.838	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	349	PRO	0	-0.021	-0.022	70.656	0.001	0.001	0.000	0.000	0.000	0.000
351	A	350	PRO	0	-0.003	0.019	70.094	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	351	ARG	1	0.897	0.945	73.006	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	352	ALA	0	-0.036	-0.025	75.194	0.000	0.000	0.000	0.000	0.000	0.000
354	A	353	ASP	-1	-0.889	-0.947	76.240	0.020	0.020	0.000	0.000	0.000	0.000
355	A	354	GLU	-1	-0.851	-0.917	74.729	0.021	0.021	0.000	0.000	0.000	0.000
356	A	355	ALA	0	-0.026	-0.023	73.451	0.001	0.001	0.000	0.000	0.000	0.000
357	A	356	VAL	0	0.019	0.029	67.764	0.000	0.000	0.000	0.000	0.000	0.000
358	A	357	SER	0	-0.064	-0.030	67.296	0.001	0.001	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.034	0.026	61.143	0.000	0.000	0.000	0.000	0.000	0.000
360	A	359	ARG	1	0.781	0.878	64.142	-0.026	-0.026	0.000	0.000	0.000	0.000
361	A	360	PHE	0	0.056	0.017	57.995	0.001	0.001	0.000	0.000	0.000	0.000
362	A	361	LYS	1	0.875	0.924	62.478	-0.029	-0.029	0.000	0.000	0.000	0.000
363	A	362	ALA	0	0.035	0.007	65.415	0.000	0.000	0.000	0.000	0.000	0.000
364	A	363	PRO	0	-0.024	-0.002	68.569	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	GLY	0	0.029	0.005	71.632	0.000	0.000	0.000	0.000	0.000	0.000
366	A	365	LEU	0	-0.080	-0.033	72.237	0.001	0.001	0.000	0.000	0.000	0.000
367	A	366	LEU	0	0.061	0.022	68.650	0.000	0.000	0.000	0.000	0.000	0.000
368	A	367	HIS	0	0.018	0.015	71.788	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.022	-0.010	66.094	0.000	0.000	0.000	0.000	0.000	0.000
370	A	369	VAL	0	0.078	0.052	68.065	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	370	GLY	0	0.034	0.025	67.765	0.001	0.001	0.000	0.000	0.000	0.000
372	A	371	ARG	1	0.858	0.913	66.279	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	372	ASN	0	0.039	0.032	70.697	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	GLY	0	0.020	-0.008	74.128	0.000	0.000	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.040	0.021	72.980	0.000	0.000	0.000	0.000	0.000	0.000
376	A	375	ARG	1	0.844	0.952	67.181	-0.021	-0.021	0.000	0.000	0.000	0.000
377	A	376	LYS	1	1.008	0.996	69.324	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.117	0.076	64.130	0.000	0.000	0.000	0.000	0.000	0.000
379	A	378	LYS	1	0.956	0.987	62.290	-0.027	-0.027	0.000	0.000	0.000	0.000
380	A	379	LYS	1	0.887	0.956	63.748	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	380	ILE	0	0.055	0.020	63.888	0.000	0.000	0.000	0.000	0.000	0.000
382	A	381	TRP	0	0.049	0.011	60.334	0.000	0.000	0.000	0.000	0.000	0.000
383	A	382	GLN	0	-0.051	-0.036	60.186	0.001	0.001	0.000	0.000	0.000	0.000
384	A	383	GLU	-1	-0.929	-0.985	60.431	0.021	0.021	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.007	0.004	59.864	0.000	0.000	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.000	0.013	56.828	0.001	0.001	0.000	0.000	0.000	0.000
387	A	386	VAL	0	0.016	0.015	55.314	0.002	0.002	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.048	0.034	51.601	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.009	-0.049	54.001	0.000	0.000	0.000	0.000	0.000	0.000
390	A	389	TRP	0	0.041	0.030	49.208	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	390	LEU	0	0.055	0.019	50.786	0.001	0.001	0.000	0.000	0.000	0.000
392	A	391	ARG	1	0.763	0.926	54.637	-0.033	-0.033	0.000	0.000	0.000	0.000
393	A	392	ASP	-1	-0.885	-0.939	56.903	0.037	0.037	0.000	0.000	0.000	0.000
394	A	393	THR	0	-0.012	-0.012	53.702	0.000	0.000	0.000	0.000	0.000	0.000
395	A	394	THR	0	-0.035	-0.035	55.585	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	PRO	0	-0.026	0.000	56.695	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.035	-0.007	59.950	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.042	0.014	63.597	0.000	0.000	0.000	0.000	0.000	0.000
399	A	398	PHE	0	0.007	-0.013	66.012	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	TYR	0	-0.008	0.015	69.200	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	GLY	0	0.044	0.006	72.451	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.863	-0.926	73.030	0.025	0.025	0.000	0.000	0.000	0.000
403	A	402	THR	0	-0.036	-0.001	73.393	0.000	0.000	0.000	0.000	0.000	0.000
404	A	403	LEU	0	-0.026	0.009	66.405	0.001	0.001	0.000	0.000	0.000	0.000
405	A	404	ILE	0	-0.002	0.025	68.186	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	405	ALA	0	0.010	-0.013	64.465	0.000	0.000	0.000	0.000	0.000	0.000
407	A	406	ALA	0	-0.004	0.024	61.350	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ALA	0	0.037	0.015	57.959	0.000	0.000	0.000	0.000	0.000	0.000
409	A	408	GLY	0	-0.007	-0.006	56.880	0.001	0.001	0.000	0.000	0.000	0.000
410	A	409	VAL	0	-0.083	-0.021	57.596	0.000	0.000	0.000	0.000	0.000	0.000
411	A	410	PHE	0	-0.003	-0.024	59.808	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	411	VAL	0	0.071	0.038	63.574	0.001	0.001	0.000	0.000	0.000	0.000
413	A	412	THR	0	-0.044	-0.063	66.756	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	413	GLN	0	-0.011	-0.040	69.990	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	414	GLU	-1	-0.914	-0.949	73.165	0.019	0.019	0.000	0.000	0.000	0.000
416	A	415	GLY	0	-0.012	-0.007	71.257	0.000	0.000	0.000	0.000	0.000	0.000
417	A	416	VAL	0	0.003	0.005	71.062	0.001	0.001	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.049	-0.026	71.086	0.000	0.000	0.000	0.000	0.000	0.000
419	A	418	GLU	-1	-0.975	-0.978	72.897	0.016	0.016	0.000	0.000	0.000	0.000
420	A	419	GLY	0	-0.006	0.010	76.335	0.000	0.000	0.000	0.000	0.000	0.000
421	A	420	GLU	-1	-0.912	-0.968	72.740	0.016	0.016	0.000	0.000	0.000	0.000
422	A	421	ASN	0	-0.076	-0.020	71.214	0.000	0.000	0.000	0.000	0.000	0.000
423	A	422	GLY	0	0.047	-0.004	69.844	0.000	0.000	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.044	-0.023	66.281	0.000	0.000	0.000	0.000	0.000	0.000
425	A	424	SER	0	0.023	-0.002	61.607	0.000	0.000	0.000	0.000	0.000	0.000
426	A	425	PHE	0	-0.050	-0.018	61.875	0.001	0.001	0.000	0.000	0.000	0.000
427	A	426	VAL	0	-0.007	-0.010	56.310	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	TRP	0	-0.037	-0.041	53.460	0.000	0.000	0.000	0.000	0.000	0.000
429	A	428	GLN	0	-0.019	-0.006	51.403	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	429	LYS	1	0.950	0.990	48.509	-0.045	-0.045	0.000	0.000	0.000	0.000
431	A	430	THR	0	0.028	-0.001	46.121	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	431	LEU	0	-0.048	-0.018	39.578	0.000	0.000	0.000	0.000	0.000	0.000
433	A	432	SER	-1	-0.941	-0.953	40.516	0.071	0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER )