FMO DATABASE

FMODB ID: YQ272

Calculation Name: 1MI1-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MI1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NFP9

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	414
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7808985.33556
FMO2-HF: Nuclear repulsion	7642837.791211
FMO2-HF: Total energy	-166147.544349
FMO2-MP2: Total energy	-166639.386904

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:2140:GLY )

Summations of interaction energy for fragment #1(A:2140:GLY )

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.
3.258	4.386	0.004	-0.396	-0.735	0.001

Interaction energy analysis for fragmet #1(A:2140:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.006

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	2142	VAL	0	0.049	0.040	3.851	1.646	2.435	-0.001	-0.305	-0.483	0.001
4	A	2143	VAL	0	-0.045	-0.011	5.894	0.264	0.264	0.000	0.000	0.000	0.000
5	A	2144	LEU	0	-0.023	-0.005	8.933	0.064	0.064	0.000	0.000	0.000	0.000
6	A	2145	SER	0	0.000	0.005	9.699	0.057	0.057	0.000	0.000	0.000	0.000
7	A	2146	THR	0	-0.016	-0.020	11.556	0.008	0.008	0.000	0.000	0.000	0.000
8	A	2147	PRO	0	0.024	0.030	14.938	0.019	0.019	0.000	0.000	0.000	0.000
9	A	2148	ALA	0	-0.019	-0.011	16.587	0.019	0.019	0.000	0.000	0.000	0.000
10	A	2149	GLN	0	0.070	0.035	18.345	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	2150	LEU	0	-0.024	0.010	18.705	0.014	0.014	0.000	0.000	0.000	0.000
12	A	2151	ILE	0	-0.049	-0.029	20.622	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	2152	ALA	0	0.043	0.013	23.144	0.014	0.014	0.000	0.000	0.000	0.000
14	A	2153	PRO	0	0.017	0.010	24.973	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	2154	VAL	0	-0.005	-0.005	27.984	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	2155	VAL	0	0.000	0.002	24.249	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	2156	VAL	0	0.002	0.011	24.652	0.006	0.006	0.000	0.000	0.000	0.000
18	A	2157	ALA	0	0.001	0.003	21.458	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	2158	LYS	1	0.944	0.967	20.942	0.058	0.058	0.000	0.000	0.000	0.000
20	A	2159	GLY	0	0.086	0.030	17.034	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	2160	THR	0	-0.059	-0.024	11.956	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	2161	LEU	0	-0.024	0.005	12.269	0.007	0.007	0.000	0.000	0.000	0.000
23	A	2162	SER	0	0.005	-0.011	7.469	-0.080	-0.080	0.000	0.000	0.000	0.000
24	A	2163	ILE	0	-0.043	-0.024	8.675	0.244	0.244	0.000	0.000	0.000	0.000
25	A	2164	THR	0	0.029	0.021	4.046	0.359	0.600	0.005	-0.089	-0.156	0.000
26	A	2165	THR	0	-0.037	-0.051	5.251	-0.487	-0.487	0.000	0.000	0.000	0.000
27	A	2166	THR	0	-0.071	-0.052	6.296	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	2167	GLU	-1	-0.862	-0.931	5.581	3.536	3.634	0.000	-0.002	-0.096	0.000
29	A	2168	ILE	0	0.001	0.010	8.426	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	2169	TYR	0	0.015	0.004	4.829	-0.354	-0.354	0.000	0.000	0.000	0.000
31	A	2170	PHE	0	-0.029	-0.015	9.587	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	2171	GLU	-1	-0.829	-0.874	11.047	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	2172	VAL	0	-0.011	-0.006	13.879	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	2173	ASP	-1	-0.821	-0.906	17.169	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	2174	GLU	-1	-0.960	-0.998	17.572	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	2175	ASP	-1	-0.918	-0.949	20.975	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	2176	ASP	-1	-0.931	-0.974	22.779	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	2177	SER	0	-0.058	-0.039	24.651	0.010	0.010	0.000	0.000	0.000	0.000
39	A	2178	ALA	0	-0.031	-0.030	27.628	0.005	0.005	0.000	0.000	0.000	0.000
40	A	2179	PHE	0	0.060	0.020	22.057	0.007	0.007	0.000	0.000	0.000	0.000
41	A	2180	LYS	1	0.917	0.966	26.036	0.066	0.066	0.000	0.000	0.000	0.000
42	A	2181	LYS	1	0.864	0.937	27.835	0.032	0.032	0.000	0.000	0.000	0.000
43	A	2182	ILE	0	-0.030	0.010	25.734	0.005	0.005	0.000	0.000	0.000	0.000
44	A	2183	ASP	-1	-0.799	-0.888	28.995	0.009	0.009	0.000	0.000	0.000	0.000
45	A	2184	THR	0	0.054	0.007	27.143	0.003	0.003	0.000	0.000	0.000	0.000
46	A	2185	LYS	1	0.922	0.962	27.916	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	2186	VAL	0	0.014	0.000	28.112	0.007	0.007	0.000	0.000	0.000	0.000
48	A	2187	LEU	0	-0.030	-0.019	23.621	0.008	0.008	0.000	0.000	0.000	0.000
49	A	2188	ALA	0	-0.053	-0.014	24.179	0.008	0.008	0.000	0.000	0.000	0.000
50	A	2189	TYR	0	-0.045	-0.033	25.379	0.008	0.008	0.000	0.000	0.000	0.000
51	A	2190	THR	0	-0.049	-0.004	22.124	0.005	0.005	0.000	0.000	0.000	0.000
52	A	2191	GLU	-1	-0.873	-0.934	20.392	0.110	0.110	0.000	0.000	0.000	0.000
53	A	2192	GLY	0	-0.034	-0.036	16.805	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	2193	LEU	0	-0.013	-0.009	16.089	0.004	0.004	0.000	0.000	0.000	0.000
55	A	2194	HIS	1	0.870	0.911	14.011	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	2195	GLY	0	-0.028	-0.001	13.331	0.028	0.028	0.000	0.000	0.000	0.000
57	A	2196	LYS	1	0.954	0.974	7.094	-1.172	-1.172	0.000	0.000	0.000	0.000
58	A	2197	TRP	0	-0.011	-0.027	11.146	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	2198	MET	0	0.038	0.015	10.685	0.171	0.171	0.000	0.000	0.000	0.000
60	A	2199	PHE	0	0.037	-0.006	10.671	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	2200	SER	0	-0.028	-0.003	12.948	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	2201	GLU	-1	-0.870	-0.933	15.133	0.326	0.326	0.000	0.000	0.000	0.000
63	A	2202	ILE	0	-0.008	0.017	14.923	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	2203	ARG	1	0.807	0.885	17.822	-0.280	-0.280	0.000	0.000	0.000	0.000
65	A	2204	ALA	0	-0.033	-0.028	21.366	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	2205	VAL	0	0.003	-0.001	19.179	0.013	0.013	0.000	0.000	0.000	0.000
67	A	2206	PHE	0	0.026	0.011	22.181	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	2207	SER	0	0.011	-0.031	24.012	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	2208	ARG	1	0.828	0.906	25.316	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	2209	ARG	1	0.945	0.982	26.848	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	2210	TYR	0	0.076	0.055	26.847	0.003	0.003	0.000	0.000	0.000	0.000
72	A	2211	LEU	0	0.051	0.015	28.935	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	2212	LEU	0	0.005	0.000	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2213	GLN	0	-0.017	0.010	29.662	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	2214	ASN	0	-0.038	-0.024	28.260	0.008	0.008	0.000	0.000	0.000	0.000
76	A	2215	THR	0	-0.017	-0.027	25.125	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	2216	ALA	0	0.020	0.023	23.183	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	2217	LEU	0	-0.042	-0.009	18.739	0.004	0.004	0.000	0.000	0.000	0.000
79	A	2218	GLU	-1	-0.758	-0.872	21.786	0.090	0.090	0.000	0.000	0.000	0.000
80	A	2219	VAL	0	-0.058	-0.020	17.218	0.005	0.005	0.000	0.000	0.000	0.000
81	A	2220	PHE	0	0.036	0.010	20.344	0.002	0.002	0.000	0.000	0.000	0.000
82	A	2221	MET	0	-0.004	0.001	15.442	0.028	0.028	0.000	0.000	0.000	0.000
83	A	2222	ALA	0	0.006	-0.015	20.121	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	2223	ASN	0	-0.052	-0.016	19.974	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	2224	ARG	1	0.942	0.947	23.304	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	2225	THR	0	0.070	0.066	20.856	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	2226	SER	0	-0.052	-0.034	21.773	0.012	0.012	0.000	0.000	0.000	0.000
88	A	2227	VAL	0	0.075	0.060	17.176	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	2228	MET	0	-0.013	-0.010	20.532	0.002	0.002	0.000	0.000	0.000	0.000
90	A	2229	PHE	0	0.029	0.018	15.698	0.000	0.000	0.000	0.000	0.000	0.000
91	A	2230	ASN	0	0.030	0.006	20.231	0.005	0.005	0.000	0.000	0.000	0.000
92	A	2231	PHE	0	-0.055	-0.045	16.365	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	2232	PRO	0	0.029	0.015	20.451	0.004	0.004	0.000	0.000	0.000	0.000
94	A	2233	ASP	-1	-0.709	-0.843	23.046	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	2234	GLN	0	0.023	-0.006	23.379	0.010	0.010	0.000	0.000	0.000	0.000
96	A	2235	ALA	0	-0.040	-0.019	23.501	0.007	0.007	0.000	0.000	0.000	0.000
97	A	2236	THR	0	-0.056	-0.046	18.180	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	2237	VAL	0	0.052	0.049	19.114	0.010	0.010	0.000	0.000	0.000	0.000
99	A	2238	LYS	1	0.950	0.985	19.829	0.016	0.016	0.000	0.000	0.000	0.000
100	A	2239	LYS	1	0.943	0.976	17.053	0.118	0.118	0.000	0.000	0.000	0.000
101	A	2240	VAL	0	0.088	0.045	15.397	0.017	0.017	0.000	0.000	0.000	0.000
102	A	2241	VAL	0	-0.009	-0.013	16.329	0.043	0.043	0.000	0.000	0.000	0.000
103	A	2242	TYR	0	-0.120	-0.096	18.192	0.026	0.026	0.000	0.000	0.000	0.000
104	A	2243	SER	0	-0.065	-0.007	12.784	0.002	0.002	0.000	0.000	0.000	0.000
105	A	2244	LEU	0	0.051	0.030	12.827	0.084	0.084	0.000	0.000	0.000	0.000
106	A	2245	PRO	0	0.005	0.009	13.865	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	2246	ARG	1	0.876	0.924	16.288	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	2247	VAL	0	-0.015	0.025	18.885	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	2248	GLY	0	-0.020	0.018	21.483	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	2249	VAL	0	0.063	0.031	23.727	0.008	0.008	0.000	0.000	0.000	0.000
111	A	2250	GLY	0	0.042	0.029	25.535	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	2251	THR	0	-0.018	-0.033	26.601	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	2252	SER	0	0.015	0.011	29.331	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	2253	TYR	0	0.060	0.022	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	2254	GLY	0	0.012	-0.007	32.830	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	2255	LEU	0	-0.034	0.008	30.869	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	2256	PRO	0	-0.006	-0.016	29.891	0.008	0.008	0.000	0.000	0.000	0.000
118	A	2257	GLN	0	0.031	0.007	23.938	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	2258	ALA	0	-0.040	-0.036	24.600	0.005	0.005	0.000	0.000	0.000	0.000
120	A	2259	ARG	1	0.951	0.993	17.361	-0.152	-0.152	0.000	0.000	0.000	0.000
121	A	2260	ARG	1	0.971	0.987	23.441	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	2261	ILE	0	-0.004	0.001	26.968	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	2262	SER	0	-0.005	-0.003	23.524	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	2263	LEU	0	-0.024	0.011	23.546	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	2264	ALA	0	-0.081	-0.012	26.767	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	2265	THR	0	0.030	0.010	30.368	0.000	0.000	0.000	0.000	0.000	0.000
127	A	2266	PRO	0	0.104	0.042	32.682	0.003	0.003	0.000	0.000	0.000	0.000
128	A	2267	ARG	1	0.980	0.994	34.682	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	2268	GLN	0	-0.067	-0.017	33.851	0.001	0.001	0.000	0.000	0.000	0.000
130	A	2269	LEU	0	0.022	0.003	30.404	0.002	0.002	0.000	0.000	0.000	0.000
131	A	2270	TYR	0	0.011	0.018	34.379	0.002	0.002	0.000	0.000	0.000	0.000
132	A	2271	LYS	1	0.983	0.993	37.672	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	2272	SER	0	-0.092	-0.052	35.200	0.000	0.000	0.000	0.000	0.000	0.000
134	A	2273	SER	0	-0.008	0.005	35.769	0.004	0.004	0.000	0.000	0.000	0.000
135	A	2274	ASN	0	0.040	0.034	36.326	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	2275	MET	0	0.015	0.012	36.205	0.000	0.000	0.000	0.000	0.000	0.000
137	A	2276	THR	0	0.033	0.023	39.371	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2277	GLN	0	0.018	0.006	42.214	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	2278	ARG	1	0.863	0.938	36.196	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	2279	TRP	0	0.002	0.008	42.485	0.000	0.000	0.000	0.000	0.000	0.000
141	A	2280	GLN	0	0.005	-0.010	43.878	0.000	0.000	0.000	0.000	0.000	0.000
142	A	2281	ARG	1	0.767	0.852	43.031	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	2282	ARG	1	0.848	0.920	46.474	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	2283	GLU	-1	-0.873	-0.904	42.084	0.055	0.055	0.000	0.000	0.000	0.000
145	A	2284	ILE	0	-0.045	-0.010	38.285	0.004	0.004	0.000	0.000	0.000	0.000
146	A	2285	SER	0	-0.032	-0.019	41.113	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	2286	ASN	0	0.000	-0.026	42.082	0.002	0.002	0.000	0.000	0.000	0.000
148	A	2287	PHE	0	-0.004	-0.003	36.858	0.000	0.000	0.000	0.000	0.000	0.000
149	A	2288	GLU	-1	-0.872	-0.945	37.810	0.067	0.067	0.000	0.000	0.000	0.000
150	A	2289	TYR	0	-0.032	-0.060	37.743	0.003	0.003	0.000	0.000	0.000	0.000
151	A	2290	LEU	0	0.039	0.018	38.985	0.000	0.000	0.000	0.000	0.000	0.000
152	A	2291	MET	0	0.031	0.031	33.680	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	2292	PHE	0	-0.046	-0.015	34.314	0.003	0.003	0.000	0.000	0.000	0.000
154	A	2293	LEU	0	-0.011	-0.008	35.023	0.001	0.001	0.000	0.000	0.000	0.000
155	A	2294	ASN	0	0.036	0.000	35.324	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	2295	THR	0	0.008	0.016	29.834	0.002	0.002	0.000	0.000	0.000	0.000
157	A	2296	ILE	0	-0.079	-0.033	31.256	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2297	ALA	0	-0.063	-0.032	33.159	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	2298	GLY	0	-0.032	-0.029	30.801	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	2299	ARG	1	0.824	0.954	31.004	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	2300	THR	0	-0.055	-0.054	27.182	0.005	0.005	0.000	0.000	0.000	0.000
162	A	2301	TYR	0	0.021	-0.006	28.952	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	2302	ASN	0	-0.051	-0.034	24.398	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	2303	ASP	-1	-0.742	-0.859	27.324	0.023	0.023	0.000	0.000	0.000	0.000
165	A	2304	LEU	0	0.023	0.021	29.707	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	2305	ASN	0	-0.067	-0.039	31.945	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	2306	GLN	0	-0.179	-0.140	29.920	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	2307	TYR	0	0.018	-0.022	32.397	0.005	0.005	0.000	0.000	0.000	0.000
169	A	2308	PRO	0	-0.031	-0.018	33.374	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	2309	VAL	0	0.004	-0.010	36.047	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	2310	PHE	0	-0.005	-0.004	38.066	0.002	0.002	0.000	0.000	0.000	0.000
172	A	2311	PRO	0	0.024	0.023	42.438	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	2312	TRP	0	0.012	0.009	46.216	0.002	0.002	0.000	0.000	0.000	0.000
174	A	2313	VAL	0	0.003	0.002	48.088	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	2314	LEU	0	0.045	0.028	50.620	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	2315	THR	0	-0.029	-0.002	53.190	0.000	0.000	0.000	0.000	0.000	0.000
177	A	2316	ASN	0	-0.007	-0.005	55.913	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2317	TYR	0	-0.050	-0.048	51.573	0.002	0.002	0.000	0.000	0.000	0.000
179	A	2318	GLU	-1	-0.879	-0.942	56.516	0.016	0.016	0.000	0.000	0.000	0.000
180	A	2319	SER	0	-0.082	-0.076	59.973	0.000	0.000	0.000	0.000	0.000	0.000
181	A	2320	GLU	-1	-0.865	-0.934	60.195	0.020	0.020	0.000	0.000	0.000	0.000
182	A	2321	GLU	-1	-0.946	-0.967	60.060	0.022	0.022	0.000	0.000	0.000	0.000
183	A	2322	LEU	0	-0.016	0.008	54.942	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	2323	ASP	-1	-0.795	-0.897	58.484	0.023	0.023	0.000	0.000	0.000	0.000
185	A	2324	LEU	0	-0.032	-0.018	53.642	0.000	0.000	0.000	0.000	0.000	0.000
186	A	2325	THR	0	-0.047	-0.040	57.534	0.000	0.000	0.000	0.000	0.000	0.000
187	A	2326	LEU	0	0.036	0.012	60.285	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	2327	PRO	0	-0.004	-0.006	59.944	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2328	GLY	0	-0.005	0.003	59.637	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2329	ASN	0	-0.002	-0.003	57.730	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2330	PHE	0	-0.034	-0.013	53.321	0.001	0.001	0.000	0.000	0.000	0.000
192	A	2331	ARG	1	0.776	0.890	49.266	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	2332	ASP	-1	-0.793	-0.892	54.699	0.019	0.019	0.000	0.000	0.000	0.000
194	A	2333	LEU	0	-0.015	-0.024	49.182	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2334	SER	0	-0.069	-0.045	51.637	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2335	LYS	1	0.900	0.957	53.614	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	2336	PRO	0	0.053	0.018	50.702	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2337	ILE	0	0.037	0.034	49.335	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2338	GLY	0	-0.005	-0.015	52.001	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	2339	ALA	0	-0.021	-0.010	54.141	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	2340	LEU	0	-0.073	-0.012	53.697	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2341	ASN	0	0.055	0.019	57.405	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2342	PRO	0	0.015	-0.002	60.032	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2343	LYS	1	0.900	0.939	62.627	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	2344	ARG	1	0.891	0.939	54.386	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	2345	ALA	0	-0.008	-0.003	58.766	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2346	VAL	0	-0.009	-0.003	59.838	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2347	PHE	0	0.026	0.027	57.302	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2348	TYR	0	-0.025	-0.043	54.439	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2349	ALA	0	0.009	-0.002	58.168	0.000	0.000	0.000	0.000	0.000	0.000
211	A	2350	GLU	-1	-0.923	-0.952	60.281	0.004	0.004	0.000	0.000	0.000	0.000
212	A	2351	ARG	1	0.864	0.943	54.321	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	2352	TYR	0	-0.083	-0.039	53.909	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2353	GLU	-1	-0.907	-0.972	58.510	0.006	0.006	0.000	0.000	0.000	0.000
215	A	2354	THR	0	-0.123	-0.054	61.954	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2355	TRP	0	-0.038	-0.026	53.635	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2356	GLU	-1	-0.988	-1.001	59.573	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2357	ASP	-1	-0.907	-0.939	55.039	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	2358	ASP	-1	-0.911	-0.978	54.679	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	2359	GLN	0	-0.120	-0.057	49.675	0.000	0.000	0.000	0.000	0.000	0.000
221	A	2360	SER	0	-0.011	-0.001	49.684	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2361	PRO	0	-0.063	-0.033	49.543	0.001	0.001	0.000	0.000	0.000	0.000
223	A	2362	PRO	0	0.055	0.048	52.154	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2363	TYR	0	0.017	-0.012	50.480	0.001	0.001	0.000	0.000	0.000	0.000
225	A	2364	HIS	0	0.043	0.023	52.171	0.000	0.000	0.000	0.000	0.000	0.000
226	A	2365	TYR	0	-0.055	-0.031	49.483	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2366	ASN	0	-0.005	0.009	49.021	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2367	THR	0	-0.034	-0.030	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	2368	HIS	0	0.006	0.020	42.280	0.001	0.001	0.000	0.000	0.000	0.000
230	A	2369	TYR	0	0.001	-0.020	41.797	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2370	SER	0	-0.030	-0.031	38.787	0.002	0.002	0.000	0.000	0.000	0.000
232	A	2371	THR	0	0.075	0.028	38.559	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	2372	ALA	0	0.117	0.071	35.430	0.002	0.002	0.000	0.000	0.000	0.000
234	A	2373	THR	0	0.039	0.023	37.028	0.001	0.001	0.000	0.000	0.000	0.000
235	A	2374	SER	0	-0.030	-0.014	40.200	0.000	0.000	0.000	0.000	0.000	0.000
236	A	2375	THR	0	-0.007	-0.018	35.718	0.001	0.001	0.000	0.000	0.000	0.000
237	A	2376	LEU	0	0.026	0.014	35.273	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2377	SER	0	-0.071	-0.046	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	2378	TRP	0	-0.054	-0.035	40.444	0.000	0.000	0.000	0.000	0.000	0.000
240	A	2379	LEU	0	-0.019	-0.009	35.222	0.001	0.001	0.000	0.000	0.000	0.000
241	A	2380	VAL	0	0.050	0.032	38.117	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2381	ARG	1	0.784	0.922	39.944	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	2382	ILE	0	0.011	0.023	34.483	0.002	0.002	0.000	0.000	0.000	0.000
244	A	2383	GLU	-1	-0.830	-0.857	33.173	0.027	0.027	0.000	0.000	0.000	0.000
245	A	2384	PRO	0	-0.004	-0.025	29.392	0.004	0.004	0.000	0.000	0.000	0.000
246	A	2385	PHE	0	0.032	0.006	31.913	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	2386	THR	0	-0.037	-0.049	34.784	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	2387	THR	0	-0.015	-0.041	34.000	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	2388	PHE	0	-0.030	-0.004	31.781	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	2389	PHE	0	-0.016	-0.018	34.661	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	2390	LEU	0	0.006	0.000	38.199	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	2391	ASN	0	-0.030	-0.017	34.517	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	2392	ALA	0	-0.087	-0.029	36.639	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	2393	ASN	0	-0.070	-0.051	38.398	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	2394	ASP	-1	-0.896	-0.946	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	2395	GLY	0	-0.039	-0.009	40.837	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2396	LYS	1	0.855	0.926	41.861	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	2397	PHE	0	-0.006	-0.010	41.757	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2398	ASP	-1	-0.806	-0.905	45.235	0.008	0.008	0.000	0.000	0.000	0.000
260	A	2399	HIS	0	0.015	0.003	47.482	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2400	PRO	0	0.062	0.031	50.501	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2401	ASP	-1	-0.931	-0.959	51.491	0.012	0.012	0.000	0.000	0.000	0.000
263	A	2402	ARG	1	0.830	0.914	47.663	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	2403	THR	0	0.006	0.011	45.056	0.001	0.001	0.000	0.000	0.000	0.000
265	A	2404	PHE	0	0.002	-0.004	44.323	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2405	SER	0	0.019	0.021	47.257	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2406	SER	0	0.106	0.059	49.917	0.000	0.000	0.000	0.000	0.000	0.000
268	A	2407	VAL	0	-0.019	0.003	49.714	0.000	0.000	0.000	0.000	0.000	0.000
269	A	2408	ALA	0	0.055	0.012	50.941	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2409	ARG	1	0.850	0.908	52.749	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	2410	SER	0	0.004	-0.002	49.568	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2411	TRP	0	0.084	0.041	51.586	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2412	ARG	1	0.866	0.957	53.240	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	2413	THR	0	0.038	0.012	52.295	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2414	SER	0	0.022	0.025	50.902	0.000	0.000	0.000	0.000	0.000	0.000
276	A	2415	GLN	0	-0.115	-0.058	52.785	0.000	0.000	0.000	0.000	0.000	0.000
277	A	2416	ARG	1	0.861	0.929	56.302	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	2417	ASP	-1	-0.869	-0.937	53.769	0.009	0.009	0.000	0.000	0.000	0.000
279	A	2418	THR	0	-0.007	0.008	54.828	0.001	0.001	0.000	0.000	0.000	0.000
280	A	2419	SER	0	0.044	0.045	51.222	0.000	0.000	0.000	0.000	0.000	0.000
281	A	2420	ASP	-1	-0.878	-0.927	49.938	0.016	0.016	0.000	0.000	0.000	0.000
282	A	2421	VAL	0	0.009	-0.010	47.963	0.000	0.000	0.000	0.000	0.000	0.000
283	A	2422	LYS	1	0.924	0.969	45.252	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	2423	GLU	-1	-0.691	-0.853	44.085	0.024	0.024	0.000	0.000	0.000	0.000
285	A	2424	LEU	0	-0.060	-0.018	43.960	0.000	0.000	0.000	0.000	0.000	0.000
286	A	2425	ILE	0	-0.015	0.007	38.105	0.001	0.001	0.000	0.000	0.000	0.000
287	A	2426	PRO	0	-0.032	-0.006	36.122	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2427	GLU	-1	-0.579	-0.794	36.150	0.049	0.049	0.000	0.000	0.000	0.000
289	A	2428	PHE	0	-0.014	0.003	39.276	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2429	TYR	0	-0.084	-0.048	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	2430	TYR	0	-0.101	-0.100	35.279	0.003	0.003	0.000	0.000	0.000	0.000
292	A	2431	LEU	0	0.009	0.019	36.060	0.002	0.002	0.000	0.000	0.000	0.000
293	A	2432	PRO	0	0.010	0.017	39.763	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	2433	GLU	-1	-0.809	-0.902	37.057	0.051	0.051	0.000	0.000	0.000	0.000
295	A	2434	MET	0	0.003	0.000	39.724	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	2435	PHE	0	-0.098	-0.068	40.951	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	2436	VAL	0	-0.005	-0.013	42.771	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2437	ASN	0	-0.019	-0.007	42.812	0.002	0.002	0.000	0.000	0.000	0.000
299	A	2438	SER	0	0.000	-0.009	39.686	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2439	ASN	0	-0.055	-0.016	40.360	0.002	0.002	0.000	0.000	0.000	0.000
301	A	2440	GLY	0	0.015	0.014	41.589	0.001	0.001	0.000	0.000	0.000	0.000
302	A	2441	TYR	0	0.017	-0.009	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	2442	ASN	0	-0.068	-0.047	45.444	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	2443	LEU	0	0.002	0.000	42.244	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	2444	GLY	0	-0.050	-0.020	46.122	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2445	VAL	0	0.098	0.065	45.749	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2446	ARG	1	0.933	0.973	49.123	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	2447	GLU	-1	-1.014	-1.004	50.824	0.008	0.008	0.000	0.000	0.000	0.000
309	A	2448	ASP	-1	-0.922	-0.991	52.811	0.005	0.005	0.000	0.000	0.000	0.000
310	A	2449	GLU	-1	-0.896	-0.930	47.446	0.007	0.007	0.000	0.000	0.000	0.000
311	A	2450	VAL	0	-0.036	-0.002	46.955	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2451	VAL	0	0.012	-0.007	46.848	0.001	0.001	0.000	0.000	0.000	0.000
313	A	2452	VAL	0	-0.006	0.006	44.498	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2453	ASN	0	-0.037	-0.034	46.430	0.002	0.002	0.000	0.000	0.000	0.000
315	A	2454	ASP	-1	-0.855	-0.920	47.231	0.027	0.027	0.000	0.000	0.000	0.000
316	A	2455	VAL	0	-0.071	-0.017	46.246	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	2456	ASP	-1	-0.855	-0.921	49.044	0.020	0.020	0.000	0.000	0.000	0.000
318	A	2457	LEU	0	-0.048	-0.039	48.980	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2458	PRO	0	-0.002	0.002	52.277	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2459	PRO	0	0.037	0.045	55.521	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2460	TRP	0	-0.037	-0.019	52.075	0.001	0.001	0.000	0.000	0.000	0.000
322	A	2461	ALA	0	-0.098	-0.060	51.981	0.002	0.002	0.000	0.000	0.000	0.000
323	A	2462	LYS	1	0.943	0.979	53.819	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	2463	LYS	1	0.968	0.973	49.417	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	2464	PRO	0	0.119	0.063	45.803	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2465	GLU	-1	-0.881	-0.962	44.655	0.039	0.039	0.000	0.000	0.000	0.000
327	A	2466	ASP	-1	-0.854	-0.925	46.664	0.033	0.033	0.000	0.000	0.000	0.000
328	A	2467	PHE	0	-0.001	0.020	46.953	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2468	VAL	0	0.024	0.044	42.896	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2469	ARG	1	0.840	0.927	46.180	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	2470	ILE	0	0.006	-0.018	47.647	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2471	ASN	0	-0.006	-0.013	46.160	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2472	ARG	1	0.877	0.945	40.975	-0.051	-0.051	0.000	0.000	0.000	0.000
334	A	2473	MET	0	-0.032	-0.027	46.380	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2474	ALA	0	0.035	0.021	49.477	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	2475	LEU	0	-0.036	-0.016	43.541	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2476	GLU	-1	-0.757	-0.881	44.151	0.046	0.046	0.000	0.000	0.000	0.000
338	A	2477	SER	0	-0.017	0.017	48.347	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	2478	GLU	-1	-0.815	-0.924	51.637	0.032	0.032	0.000	0.000	0.000	0.000
340	A	2479	PHE	0	0.004	0.012	54.116	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2480	VAL	0	0.012	0.018	48.700	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	2481	SER	0	0.013	-0.003	49.833	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2482	CYS	0	-0.093	-0.020	50.900	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2483	GLN	0	-0.009	-0.031	52.051	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	2484	LEU	0	0.002	0.009	45.005	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2485	HIS	0	0.007	0.026	47.950	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2486	GLN	0	0.003	0.001	48.848	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2487	TRP	0	0.014	0.020	42.718	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2488	ILE	0	-0.011	-0.012	43.553	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2489	ASP	-1	-0.835	-0.926	45.472	0.024	0.024	0.000	0.000	0.000	0.000
351	A	2490	LEU	0	-0.050	-0.006	47.503	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2491	ILE	0	-0.013	0.006	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	2492	PHE	0	-0.013	-0.021	38.176	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2493	GLY	0	0.029	0.017	42.628	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2494	TYR	0	0.039	0.023	45.769	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	2495	LYS	1	0.915	0.974	48.210	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	2496	GLN	0	-0.016	-0.002	40.962	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	2497	ARG	1	0.924	0.941	42.009	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	2498	GLY	0	0.028	0.020	47.730	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2499	PRO	0	0.041	0.009	50.818	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2500	GLU	-1	-0.856	-0.946	52.503	0.013	0.013	0.000	0.000	0.000	0.000
362	A	2501	ALA	0	-0.026	0.014	50.014	0.001	0.001	0.000	0.000	0.000	0.000
363	A	2502	VAL	0	0.024	0.015	51.895	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2503	ARG	1	0.859	0.939	54.846	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	2504	ALA	0	-0.055	-0.029	53.275	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2505	LEU	0	-0.029	-0.004	54.790	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2506	ASN	0	-0.044	-0.027	47.829	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2507	VAL	0	0.021	0.033	49.524	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2508	PHE	0	0.009	-0.002	46.100	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2509	HIS	0	0.097	0.057	45.523	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2510	TYR	0	0.091	0.024	44.765	0.001	0.001	0.000	0.000	0.000	0.000
372	A	2511	LEU	0	-0.034	-0.032	41.097	0.001	0.001	0.000	0.000	0.000	0.000
373	A	2512	THR	0	0.006	0.010	40.838	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2513	TYR	0	-0.055	-0.023	39.942	0.002	0.002	0.000	0.000	0.000	0.000
375	A	2514	GLU	-1	-0.818	-0.912	37.242	0.019	0.019	0.000	0.000	0.000	0.000
376	A	2515	GLY	0	-0.070	-0.039	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2516	SER	0	-0.068	-0.003	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	2517	VAL	0	0.061	0.032	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	2518	ASN	0	-0.011	-0.017	33.711	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	2519	LEU	0	0.007	-0.011	31.884	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	2520	ASP	-1	-0.904	-0.951	30.278	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	2521	SER	0	-0.101	-0.043	33.136	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	2522	ILE	0	-0.058	0.000	36.179	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	2523	THR	0	-0.008	-0.010	35.302	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	2524	ASP	-1	-0.832	-0.927	35.642	-0.035	-0.035	0.000	0.000	0.000	0.000
386	A	2525	PRO	0	0.016	0.004	33.546	0.003	0.003	0.000	0.000	0.000	0.000
387	A	2526	VAL	0	0.013	0.007	35.213	0.003	0.003	0.000	0.000	0.000	0.000
388	A	2527	LEU	0	-0.035	-0.010	37.988	0.003	0.003	0.000	0.000	0.000	0.000
389	A	2528	ARG	1	0.864	0.932	30.146	0.030	0.030	0.000	0.000	0.000	0.000
390	A	2529	GLU	-1	-0.936	-0.963	34.198	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	2530	ALA	0	0.091	0.052	35.545	0.004	0.004	0.000	0.000	0.000	0.000
392	A	2531	MET	0	-0.038	-0.012	37.556	0.004	0.004	0.000	0.000	0.000	0.000
393	A	2532	GLU	-1	-0.877	-0.972	31.370	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	2533	ALA	0	0.001	0.000	35.615	0.004	0.004	0.000	0.000	0.000	0.000
395	A	2534	GLN	0	0.015	0.005	37.663	0.003	0.003	0.000	0.000	0.000	0.000
396	A	2535	ILE	0	-0.029	-0.008	35.300	0.003	0.003	0.000	0.000	0.000	0.000
397	A	2536	GLN	0	-0.059	-0.033	33.163	0.006	0.006	0.000	0.000	0.000	0.000
398	A	2537	ASN	0	-0.084	-0.027	37.212	0.003	0.003	0.000	0.000	0.000	0.000
399	A	2538	PHE	0	-0.025	-0.017	40.880	0.001	0.001	0.000	0.000	0.000	0.000
400	A	2539	GLY	0	0.028	0.018	38.958	0.002	0.002	0.000	0.000	0.000	0.000
401	A	2540	GLN	0	0.003	-0.003	33.185	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2541	THR	0	-0.009	-0.004	38.374	0.003	0.003	0.000	0.000	0.000	0.000
403	A	2542	PRO	0	-0.035	0.004	37.215	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2543	SER	0	0.021	0.013	34.741	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	2544	GLN	0	-0.052	-0.030	37.573	0.002	0.002	0.000	0.000	0.000	0.000
406	A	2545	LEU	0	-0.075	-0.049	36.699	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2546	LEU	0	-0.086	-0.045	40.175	0.001	0.001	0.000	0.000	0.000	0.000
408	A	2547	ILE	0	-0.001	-0.015	43.465	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	2548	GLU	-1	-0.903	-0.944	46.504	0.018	0.018	0.000	0.000	0.000	0.000
410	A	2549	PRO	0	-0.046	-0.053	48.050	0.001	0.001	0.000	0.000	0.000	0.000
411	A	2550	HIS	0	0.010	0.043	44.490	0.003	0.003	0.000	0.000	0.000	0.000
412	A	2551	PRO	0	-0.031	-0.017	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2552	PRO	0	0.019	0.016	49.045	0.001	0.001	0.000	0.000	0.000	0.000
414	A	2553	ARG	0	-0.009	0.008	45.720	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2140:GLY )