FMO DATABASE

FMODB ID: YV582

Calculation Name: 1MI1-A-Xray372

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: 2023-09-24

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	414
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7809413.245543
FMO2-HF: Nuclear repulsion	7643264.863852
FMO2-HF: Total energy	-166148.381692
FMO2-MP2: Total energy	-166640.272711

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.
3.137	4.274	0	-0.396	-0.74	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 : 0.032 / 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	0.039	3.851	1.634	2.428	-0.003	-0.305	-0.486	0.001
4	A	2143	VAL	0	-0.042	-0.011	5.921	0.230	0.230	0.000	0.000	0.000	0.000
5	A	2144	LEU	0	-0.027	-0.007	8.935	0.057	0.057	0.000	0.000	0.000	0.000
6	A	2145	SER	0	-0.003	0.004	9.728	0.065	0.065	0.000	0.000	0.000	0.000
7	A	2146	THR	0	-0.015	-0.019	11.581	0.001	0.001	0.000	0.000	0.000	0.000
8	A	2147	PRO	0	0.025	0.031	14.961	0.019	0.019	0.000	0.000	0.000	0.000
9	A	2148	ALA	0	-0.020	-0.012	16.609	0.017	0.017	0.000	0.000	0.000	0.000
10	A	2149	GLN	0	0.071	0.036	18.368	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	2150	LEU	0	-0.023	0.010	18.724	0.013	0.013	0.000	0.000	0.000	0.000
12	A	2151	ILE	0	-0.042	-0.027	20.642	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	2152	ALA	0	0.035	0.011	23.161	0.013	0.013	0.000	0.000	0.000	0.000
14	A	2153	PRO	0	0.012	0.008	24.991	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	2154	VAL	0	0.000	-0.004	27.998	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	2155	VAL	0	0.000	0.003	24.262	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	2156	VAL	0	0.001	0.010	24.670	0.006	0.006	0.000	0.000	0.000	0.000
18	A	2157	ALA	0	0.001	0.004	21.472	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	2158	LYS	1	0.944	0.967	20.959	0.053	0.053	0.000	0.000	0.000	0.000
20	A	2159	GLY	0	0.088	0.030	17.048	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	2160	THR	0	-0.060	-0.024	11.973	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	2161	LEU	0	-0.026	0.005	12.286	0.009	0.009	0.000	0.000	0.000	0.000
23	A	2162	SER	0	0.005	-0.012	7.493	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	2163	ILE	0	-0.042	-0.024	8.702	0.238	0.238	0.000	0.000	0.000	0.000
25	A	2164	THR	0	0.033	0.023	4.047	0.325	0.566	0.004	-0.090	-0.154	0.000
26	A	2165	THR	0	-0.034	-0.050	5.249	-0.492	-0.492	0.000	0.000	0.000	0.000
27	A	2166	THR	0	-0.071	-0.052	6.295	-0.248	-0.248	0.000	0.000	0.000	0.000
28	A	2167	GLU	-1	-0.861	-0.931	5.581	3.445	3.547	-0.001	-0.001	-0.100	0.000
29	A	2168	ILE	0	0.002	0.010	8.426	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	2169	TYR	0	0.010	0.003	4.802	-0.348	-0.348	0.000	0.000	0.000	0.000
31	A	2170	PHE	0	-0.027	-0.016	9.606	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	2171	GLU	-1	-0.833	-0.875	11.055	0.018	0.018	0.000	0.000	0.000	0.000
33	A	2172	VAL	0	-0.010	-0.005	13.888	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	2173	ASP	-1	-0.818	-0.905	17.174	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	2174	GLU	-1	-0.962	-1.000	17.570	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	2175	ASP	-1	-0.916	-0.948	20.974	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	2176	ASP	-1	-0.933	-0.974	22.784	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	2177	SER	0	-0.057	-0.039	24.657	0.009	0.009	0.000	0.000	0.000	0.000
39	A	2178	ALA	0	-0.030	-0.030	27.639	0.005	0.005	0.000	0.000	0.000	0.000
40	A	2179	PHE	0	0.059	0.019	22.061	0.007	0.007	0.000	0.000	0.000	0.000
41	A	2180	LYS	1	0.920	0.967	26.044	0.060	0.060	0.000	0.000	0.000	0.000
42	A	2181	LYS	1	0.863	0.937	27.839	0.028	0.028	0.000	0.000	0.000	0.000
43	A	2182	ILE	0	-0.033	0.010	25.743	0.004	0.004	0.000	0.000	0.000	0.000
44	A	2183	ASP	-1	-0.798	-0.887	28.999	0.012	0.012	0.000	0.000	0.000	0.000
45	A	2184	THR	0	0.054	0.007	27.142	0.003	0.003	0.000	0.000	0.000	0.000
46	A	2185	LYS	1	0.922	0.963	27.919	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	2186	VAL	0	0.009	-0.002	28.121	0.007	0.007	0.000	0.000	0.000	0.000
48	A	2187	LEU	0	-0.025	-0.018	23.627	0.008	0.008	0.000	0.000	0.000	0.000
49	A	2188	ALA	0	-0.053	-0.014	24.184	0.008	0.008	0.000	0.000	0.000	0.000
50	A	2189	TYR	0	-0.043	-0.033	25.384	0.007	0.007	0.000	0.000	0.000	0.000
51	A	2190	THR	0	-0.053	-0.005	22.135	0.005	0.005	0.000	0.000	0.000	0.000
52	A	2191	GLU	-1	-0.871	-0.933	20.402	0.113	0.113	0.000	0.000	0.000	0.000
53	A	2192	GLY	0	-0.032	-0.035	16.819	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	2193	LEU	0	-0.015	-0.011	16.102	0.006	0.006	0.000	0.000	0.000	0.000
55	A	2194	HIS	1	0.872	0.912	14.016	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	2195	GLY	0	-0.029	-0.001	13.335	0.025	0.025	0.000	0.000	0.000	0.000
57	A	2196	LYS	1	0.951	0.974	7.075	-1.144	-1.144	0.000	0.000	0.000	0.000
58	A	2197	TRP	0	-0.012	-0.027	11.165	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	2198	MET	0	0.042	0.017	10.592	0.172	0.172	0.000	0.000	0.000	0.000
60	A	2199	PHE	0	0.034	-0.006	10.671	-0.125	-0.125	0.000	0.000	0.000	0.000
61	A	2200	SER	0	-0.026	-0.004	12.947	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	2201	GLU	-1	-0.870	-0.932	15.132	0.320	0.320	0.000	0.000	0.000	0.000
63	A	2202	ILE	0	-0.007	0.017	14.923	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	2203	ARG	1	0.804	0.884	17.822	-0.274	-0.274	0.000	0.000	0.000	0.000
65	A	2204	ALA	0	-0.035	-0.030	21.365	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	2205	VAL	0	0.009	0.002	19.179	0.013	0.013	0.000	0.000	0.000	0.000
67	A	2206	PHE	0	0.023	0.010	22.181	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	2207	SER	0	0.010	-0.031	24.042	0.000	0.000	0.000	0.000	0.000	0.000
69	A	2208	ARG	1	0.827	0.906	25.344	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	2209	ARG	1	0.944	0.982	26.877	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	2210	TYR	0	0.077	0.055	26.873	0.003	0.003	0.000	0.000	0.000	0.000
72	A	2211	LEU	0	0.056	0.018	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	2212	LEU	0	0.002	-0.002	32.397	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	2213	GLN	0	-0.012	0.012	29.689	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	2214	ASN	0	-0.045	-0.028	28.291	0.008	0.008	0.000	0.000	0.000	0.000
76	A	2215	THR	0	-0.013	-0.025	25.154	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	2216	ALA	0	0.021	0.025	23.211	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	2217	LEU	0	-0.041	-0.009	18.770	0.003	0.003	0.000	0.000	0.000	0.000
79	A	2218	GLU	-1	-0.762	-0.873	21.813	0.092	0.092	0.000	0.000	0.000	0.000
80	A	2219	VAL	0	-0.058	-0.020	17.246	0.004	0.004	0.000	0.000	0.000	0.000
81	A	2220	PHE	0	0.036	0.011	20.367	0.002	0.002	0.000	0.000	0.000	0.000
82	A	2221	MET	0	-0.001	0.002	15.445	0.027	0.027	0.000	0.000	0.000	0.000
83	A	2222	ALA	0	0.006	-0.015	20.121	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	2223	ASN	0	-0.051	-0.015	19.947	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	2224	ARG	1	0.942	0.946	23.273	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	2225	THR	0	0.069	0.066	20.832	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	2226	SER	0	-0.052	-0.036	21.780	0.012	0.012	0.000	0.000	0.000	0.000
88	A	2227	VAL	0	0.078	0.063	17.199	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	2228	MET	0	-0.014	-0.011	20.554	0.002	0.002	0.000	0.000	0.000	0.000
90	A	2229	PHE	0	0.030	0.019	15.719	0.001	0.001	0.000	0.000	0.000	0.000
91	A	2230	ASN	0	0.028	0.004	20.256	0.005	0.005	0.000	0.000	0.000	0.000
92	A	2231	PHE	0	-0.058	-0.046	16.393	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	2232	PRO	0	0.034	0.016	20.476	0.004	0.004	0.000	0.000	0.000	0.000
94	A	2233	ASP	-1	-0.708	-0.841	23.074	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	2234	GLN	0	0.019	-0.008	23.409	0.010	0.010	0.000	0.000	0.000	0.000
96	A	2235	ALA	0	-0.038	-0.019	23.530	0.007	0.007	0.000	0.000	0.000	0.000
97	A	2236	THR	0	-0.055	-0.044	18.209	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	2237	VAL	0	0.053	0.050	19.145	0.010	0.010	0.000	0.000	0.000	0.000
99	A	2238	LYS	1	0.945	0.983	19.862	0.015	0.015	0.000	0.000	0.000	0.000
100	A	2239	LYS	1	0.944	0.976	17.085	0.111	0.111	0.000	0.000	0.000	0.000
101	A	2240	VAL	0	0.093	0.047	15.428	0.015	0.015	0.000	0.000	0.000	0.000
102	A	2241	VAL	0	-0.014	-0.015	16.362	0.041	0.041	0.000	0.000	0.000	0.000
103	A	2242	TYR	0	-0.122	-0.097	18.190	0.024	0.024	0.000	0.000	0.000	0.000
104	A	2243	SER	0	-0.062	-0.006	12.782	0.001	0.001	0.000	0.000	0.000	0.000
105	A	2244	LEU	0	0.051	0.031	12.825	0.080	0.080	0.000	0.000	0.000	0.000
106	A	2245	PRO	0	0.005	0.009	13.863	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	2246	ARG	1	0.879	0.926	16.286	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	2247	VAL	0	-0.018	0.023	18.884	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	2248	GLY	0	-0.020	0.017	21.481	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	2249	VAL	0	0.061	0.030	23.727	0.008	0.008	0.000	0.000	0.000	0.000
111	A	2250	GLY	0	0.042	0.029	25.533	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	2251	THR	0	-0.015	-0.031	26.599	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	2252	SER	0	0.015	0.012	29.329	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	2253	TYR	0	0.058	0.020	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	2254	GLY	0	0.008	-0.009	32.828	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	2255	LEU	0	-0.035	0.007	30.867	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	2256	PRO	0	-0.009	-0.017	29.889	0.007	0.007	0.000	0.000	0.000	0.000
118	A	2257	GLN	0	0.035	0.008	23.938	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	2258	ALA	0	-0.040	-0.034	24.598	0.005	0.005	0.000	0.000	0.000	0.000
120	A	2259	ARG	1	0.954	0.995	17.359	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	2260	ARG	1	0.974	0.987	23.439	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	2261	ILE	0	-0.007	-0.001	26.966	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	2262	SER	0	-0.003	-0.003	23.524	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	2263	LEU	0	-0.023	0.012	23.579	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	2264	ALA	0	-0.080	-0.011	26.800	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	2265	THR	0	0.031	0.011	30.401	0.000	0.000	0.000	0.000	0.000	0.000
127	A	2266	PRO	0	0.101	0.041	32.714	0.003	0.003	0.000	0.000	0.000	0.000
128	A	2267	ARG	1	0.983	0.994	34.714	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	2268	GLN	0	-0.067	-0.016	33.861	0.001	0.001	0.000	0.000	0.000	0.000
130	A	2269	LEU	0	0.023	0.004	30.404	0.002	0.002	0.000	0.000	0.000	0.000
131	A	2270	TYR	0	0.010	0.017	34.379	0.001	0.001	0.000	0.000	0.000	0.000
132	A	2271	LYS	1	0.981	0.991	37.672	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	2272	SER	0	-0.088	-0.049	35.198	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	2273	SER	0	-0.004	0.008	35.767	0.004	0.004	0.000	0.000	0.000	0.000
135	A	2274	ASN	0	0.041	0.035	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	2275	MET	0	0.014	0.013	36.206	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	2276	THR	0	0.034	0.024	39.371	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2277	GLN	0	0.018	0.004	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	2278	ARG	1	0.870	0.942	36.195	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	2279	TRP	0	0.008	0.012	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	2280	GLN	0	-0.024	-0.027	43.878	0.000	0.000	0.000	0.000	0.000	0.000
142	A	2281	ARG	1	0.771	0.852	43.029	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	2282	ARG	1	0.842	0.917	46.471	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	2283	GLU	-1	-0.861	-0.897	42.083	0.054	0.054	0.000	0.000	0.000	0.000
145	A	2284	ILE	0	-0.036	-0.005	38.285	0.004	0.004	0.000	0.000	0.000	0.000
146	A	2285	SER	0	-0.038	-0.021	41.113	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	2286	ASN	0	-0.008	-0.033	42.082	0.002	0.002	0.000	0.000	0.000	0.000
148	A	2287	PHE	0	0.003	0.001	36.858	0.000	0.000	0.000	0.000	0.000	0.000
149	A	2288	GLU	-1	-0.865	-0.942	37.810	0.067	0.067	0.000	0.000	0.000	0.000
150	A	2289	TYR	0	-0.036	-0.064	37.743	0.003	0.003	0.000	0.000	0.000	0.000
151	A	2290	LEU	0	0.035	0.017	38.985	0.000	0.000	0.000	0.000	0.000	0.000
152	A	2291	MET	0	0.039	0.035	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	2292	PHE	0	-0.051	-0.017	34.314	0.003	0.003	0.000	0.000	0.000	0.000
154	A	2293	LEU	0	-0.016	-0.010	35.023	0.001	0.001	0.000	0.000	0.000	0.000
155	A	2294	ASN	0	0.037	0.001	35.350	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	2295	THR	0	0.016	0.019	29.851	0.002	0.002	0.000	0.000	0.000	0.000
157	A	2296	ILE	0	-0.084	-0.035	31.284	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2297	ALA	0	-0.056	-0.029	33.188	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	2298	GLY	0	-0.032	-0.029	30.830	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	2299	ARG	1	0.829	0.955	31.032	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	2300	THR	0	-0.055	-0.053	27.207	0.005	0.005	0.000	0.000	0.000	0.000
162	A	2301	TYR	0	0.015	-0.008	28.973	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	2302	ASN	0	-0.054	-0.035	24.419	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	2303	ASP	-1	-0.737	-0.857	27.346	0.026	0.026	0.000	0.000	0.000	0.000
165	A	2304	LEU	0	0.022	0.021	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	2305	ASN	0	-0.065	-0.039	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	2306	GLN	0	-0.179	-0.140	29.946	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	2307	TYR	0	0.022	-0.020	32.416	0.005	0.005	0.000	0.000	0.000	0.000
169	A	2308	PRO	0	-0.031	-0.018	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	2309	VAL	0	-0.004	-0.012	36.072	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	2310	PHE	0	-0.007	-0.005	38.090	0.002	0.002	0.000	0.000	0.000	0.000
172	A	2311	PRO	0	0.025	0.023	42.462	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	2312	TRP	0	0.005	0.008	46.240	0.002	0.002	0.000	0.000	0.000	0.000
174	A	2313	VAL	0	0.008	0.001	48.111	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	2314	LEU	0	0.043	0.027	50.643	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	2315	THR	0	-0.028	-0.002	53.211	0.000	0.000	0.000	0.000	0.000	0.000
177	A	2316	ASN	0	-0.007	-0.005	55.934	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2317	TYR	0	-0.050	-0.047	51.592	0.002	0.002	0.000	0.000	0.000	0.000
179	A	2318	GLU	-1	-0.877	-0.941	56.535	0.016	0.016	0.000	0.000	0.000	0.000
180	A	2319	SER	0	-0.083	-0.076	59.991	0.000	0.000	0.000	0.000	0.000	0.000
181	A	2320	GLU	-1	-0.863	-0.933	60.212	0.020	0.020	0.000	0.000	0.000	0.000
182	A	2321	GLU	-1	-0.944	-0.966	60.052	0.022	0.022	0.000	0.000	0.000	0.000
183	A	2322	LEU	0	-0.016	0.007	54.942	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	2323	ASP	-1	-0.794	-0.895	58.484	0.023	0.023	0.000	0.000	0.000	0.000
185	A	2324	LEU	0	-0.033	-0.019	53.642	0.000	0.000	0.000	0.000	0.000	0.000
186	A	2325	THR	0	-0.052	-0.043	57.534	0.000	0.000	0.000	0.000	0.000	0.000
187	A	2326	LEU	0	0.039	0.014	60.285	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	2327	PRO	0	-0.007	-0.008	59.944	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2328	GLY	0	-0.002	0.004	59.660	0.000	0.000	0.000	0.000	0.000	0.000
190	A	2329	ASN	0	0.003	0.000	57.751	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2330	PHE	0	-0.041	-0.016	53.321	0.001	0.001	0.000	0.000	0.000	0.000
192	A	2331	ARG	1	0.779	0.894	49.291	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	2332	ASP	-1	-0.792	-0.892	54.724	0.019	0.019	0.000	0.000	0.000	0.000
194	A	2333	LEU	0	-0.017	-0.027	49.207	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2334	SER	0	-0.075	-0.049	51.663	0.000	0.000	0.000	0.000	0.000	0.000
196	A	2335	LYS	1	0.902	0.958	53.641	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	2336	PRO	0	0.056	0.020	50.729	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2337	ILE	0	0.033	0.032	49.358	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2338	GLY	0	-0.003	-0.014	52.025	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	2339	ALA	0	-0.018	-0.009	54.166	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	2340	LEU	0	-0.076	-0.013	53.722	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2341	ASN	0	0.055	0.020	57.430	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2342	PRO	0	0.014	-0.002	60.056	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2343	LYS	1	0.902	0.940	62.652	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	2344	ARG	1	0.890	0.940	54.409	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	2345	ALA	0	-0.002	-0.001	58.791	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2346	VAL	0	-0.016	-0.005	59.863	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2347	PHE	0	0.027	0.028	57.326	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2348	TYR	0	-0.026	-0.044	54.462	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2349	ALA	0	0.008	-0.002	58.194	0.000	0.000	0.000	0.000	0.000	0.000
211	A	2350	GLU	-1	-0.923	-0.952	60.308	0.005	0.005	0.000	0.000	0.000	0.000
212	A	2351	ARG	1	0.865	0.943	54.345	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	2352	TYR	0	-0.082	-0.039	53.936	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2353	GLU	-1	-0.909	-0.972	58.537	0.006	0.006	0.000	0.000	0.000	0.000
215	A	2354	THR	0	-0.120	-0.053	61.982	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2355	TRP	0	-0.038	-0.028	53.660	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2356	GLU	-1	-0.985	-0.999	59.599	0.000	0.000	0.000	0.000	0.000	0.000
218	A	2357	ASP	-1	-0.907	-0.940	55.064	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	2358	ASP	-1	-0.910	-0.976	54.705	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	2359	GLN	0	-0.118	-0.056	49.701	0.000	0.000	0.000	0.000	0.000	0.000
221	A	2360	SER	0	-0.015	-0.002	49.710	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2361	PRO	0	-0.060	-0.032	49.571	0.001	0.001	0.000	0.000	0.000	0.000
223	A	2362	PRO	0	0.055	0.047	52.181	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2363	TYR	0	0.014	-0.013	50.507	0.001	0.001	0.000	0.000	0.000	0.000
225	A	2364	HIS	0	0.042	0.023	52.199	0.000	0.000	0.000	0.000	0.000	0.000
226	A	2365	TYR	0	-0.050	-0.030	49.508	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2366	ASN	0	-0.004	0.009	49.045	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2367	THR	0	-0.034	-0.030	46.851	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	2368	HIS	0	0.004	0.020	42.306	0.001	0.001	0.000	0.000	0.000	0.000
230	A	2369	TYR	0	0.000	-0.021	41.823	0.001	0.001	0.000	0.000	0.000	0.000
231	A	2370	SER	0	-0.029	-0.032	38.811	0.002	0.002	0.000	0.000	0.000	0.000
232	A	2371	THR	0	0.077	0.030	38.582	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	2372	ALA	0	0.116	0.072	35.450	0.002	0.002	0.000	0.000	0.000	0.000
234	A	2373	THR	0	0.042	0.023	37.047	0.001	0.001	0.000	0.000	0.000	0.000
235	A	2374	SER	0	-0.033	-0.016	40.218	0.000	0.000	0.000	0.000	0.000	0.000
236	A	2375	THR	0	-0.003	-0.017	35.737	0.001	0.001	0.000	0.000	0.000	0.000
237	A	2376	LEU	0	0.021	0.012	35.288	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2377	SER	0	-0.071	-0.046	38.502	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	2378	TRP	0	-0.054	-0.035	40.462	0.000	0.000	0.000	0.000	0.000	0.000
240	A	2379	LEU	0	-0.015	-0.007	35.237	0.001	0.001	0.000	0.000	0.000	0.000
241	A	2380	VAL	0	0.047	0.032	38.131	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2381	ARG	1	0.785	0.923	39.955	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	2382	ILE	0	0.009	0.022	34.496	0.002	0.002	0.000	0.000	0.000	0.000
244	A	2383	GLU	-1	-0.829	-0.857	33.181	0.029	0.029	0.000	0.000	0.000	0.000
245	A	2384	PRO	0	-0.002	-0.023	29.403	0.004	0.004	0.000	0.000	0.000	0.000
246	A	2385	PHE	0	0.031	0.005	31.929	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	2386	THR	0	-0.036	-0.049	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	2387	THR	0	-0.015	-0.040	34.007	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	2388	PHE	0	-0.030	-0.004	31.794	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	2389	PHE	0	-0.018	-0.019	34.672	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	2390	LEU	0	0.006	0.001	38.210	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	2391	ASN	0	-0.028	-0.016	34.523	0.000	0.000	0.000	0.000	0.000	0.000
253	A	2392	ALA	0	-0.086	-0.030	36.651	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	2393	ASN	0	-0.072	-0.051	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	2394	ASP	-1	-0.897	-0.946	41.752	0.000	0.000	0.000	0.000	0.000	0.000
256	A	2395	GLY	0	-0.036	-0.008	40.843	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2396	LYS	1	0.854	0.926	41.867	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	2397	PHE	0	-0.006	-0.009	41.767	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2398	ASP	-1	-0.806	-0.905	45.244	0.009	0.009	0.000	0.000	0.000	0.000
260	A	2399	HIS	0	0.016	0.004	47.494	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2400	PRO	0	0.065	0.031	50.513	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2401	ASP	-1	-0.934	-0.961	51.503	0.012	0.012	0.000	0.000	0.000	0.000
263	A	2402	ARG	1	0.829	0.914	47.675	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	2403	THR	0	0.008	0.012	45.070	0.001	0.001	0.000	0.000	0.000	0.000
265	A	2404	PHE	0	-0.001	-0.006	44.338	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2405	SER	0	0.025	0.022	47.272	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2406	SER	0	0.100	0.059	49.931	0.000	0.000	0.000	0.000	0.000	0.000
268	A	2407	VAL	0	-0.016	0.002	49.730	0.000	0.000	0.000	0.000	0.000	0.000
269	A	2408	ALA	0	0.052	0.010	50.958	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2409	ARG	1	0.852	0.910	52.765	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	2410	SER	0	0.001	-0.002	49.587	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2411	TRP	0	0.083	0.040	51.605	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2412	ARG	1	0.868	0.957	53.260	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	2413	THR	0	0.042	0.013	52.314	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2414	SER	0	0.019	0.024	50.923	0.000	0.000	0.000	0.000	0.000	0.000
276	A	2415	GLN	0	-0.113	-0.059	52.806	0.000	0.000	0.000	0.000	0.000	0.000
277	A	2416	ARG	1	0.861	0.929	56.324	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	2417	ASP	-1	-0.870	-0.936	53.789	0.010	0.010	0.000	0.000	0.000	0.000
279	A	2418	THR	0	-0.004	0.009	54.850	0.001	0.001	0.000	0.000	0.000	0.000
280	A	2419	SER	0	0.045	0.045	51.243	0.000	0.000	0.000	0.000	0.000	0.000
281	A	2420	ASP	-1	-0.878	-0.928	49.959	0.017	0.017	0.000	0.000	0.000	0.000
282	A	2421	VAL	0	0.006	-0.011	47.986	0.000	0.000	0.000	0.000	0.000	0.000
283	A	2422	LYS	1	0.926	0.970	45.271	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	2423	GLU	-1	-0.694	-0.854	44.109	0.024	0.024	0.000	0.000	0.000	0.000
285	A	2424	LEU	0	-0.054	-0.016	43.982	0.000	0.000	0.000	0.000	0.000	0.000
286	A	2425	ILE	0	-0.014	0.008	38.125	0.001	0.001	0.000	0.000	0.000	0.000
287	A	2426	PRO	0	-0.037	-0.008	36.144	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2427	GLU	-1	-0.578	-0.794	36.169	0.050	0.050	0.000	0.000	0.000	0.000
289	A	2428	PHE	0	-0.010	0.004	39.295	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2429	TYR	0	-0.090	-0.052	41.622	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	2430	TYR	0	-0.097	-0.099	35.298	0.002	0.002	0.000	0.000	0.000	0.000
292	A	2431	LEU	0	0.010	0.021	36.065	0.002	0.002	0.000	0.000	0.000	0.000
293	A	2432	PRO	0	0.011	0.018	39.757	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	2433	GLU	-1	-0.812	-0.903	37.036	0.051	0.051	0.000	0.000	0.000	0.000
295	A	2434	MET	0	0.002	-0.002	39.710	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	2435	PHE	0	-0.095	-0.068	40.963	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	2436	VAL	0	-0.011	-0.013	42.755	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2437	ASN	0	-0.012	-0.004	42.822	0.002	0.002	0.000	0.000	0.000	0.000
299	A	2438	SER	0	-0.002	-0.011	39.672	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2439	ASN	0	-0.054	-0.015	40.348	0.002	0.002	0.000	0.000	0.000	0.000
301	A	2440	GLY	0	0.013	0.013	41.581	0.001	0.001	0.000	0.000	0.000	0.000
302	A	2441	TYR	0	0.018	-0.008	42.513	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2442	ASN	0	-0.068	-0.046	45.438	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	2443	LEU	0	0.001	-0.001	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	2444	GLY	0	-0.048	-0.020	46.118	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2445	VAL	0	0.097	0.065	45.752	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2446	ARG	1	0.932	0.972	49.125	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	2447	GLU	-1	-1.012	-1.003	50.825	0.009	0.009	0.000	0.000	0.000	0.000
309	A	2448	ASP	-1	-0.922	-0.991	52.815	0.006	0.006	0.000	0.000	0.000	0.000
310	A	2449	GLU	-1	-0.896	-0.929	47.450	0.008	0.008	0.000	0.000	0.000	0.000
311	A	2450	VAL	0	-0.035	-0.003	46.962	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2451	VAL	0	0.010	-0.007	46.854	0.001	0.001	0.000	0.000	0.000	0.000
313	A	2452	VAL	0	-0.007	0.005	44.508	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2453	ASN	0	-0.036	-0.032	46.439	0.002	0.002	0.000	0.000	0.000	0.000
315	A	2454	ASP	-1	-0.853	-0.920	47.240	0.028	0.028	0.000	0.000	0.000	0.000
316	A	2455	VAL	0	-0.075	-0.019	46.261	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	2456	ASP	-1	-0.853	-0.920	49.057	0.021	0.021	0.000	0.000	0.000	0.000
318	A	2457	LEU	0	-0.042	-0.037	48.994	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2458	PRO	0	-0.001	0.002	52.293	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2459	PRO	0	0.032	0.043	55.537	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2460	TRP	0	-0.034	-0.018	52.093	0.001	0.001	0.000	0.000	0.000	0.000
322	A	2461	ALA	0	-0.101	-0.061	51.974	0.001	0.001	0.000	0.000	0.000	0.000
323	A	2462	LYS	1	0.944	0.980	53.798	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	2463	LYS	1	0.968	0.975	49.396	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	2464	PRO	0	0.121	0.065	45.783	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2465	GLU	-1	-0.883	-0.964	44.631	0.039	0.039	0.000	0.000	0.000	0.000
327	A	2466	ASP	-1	-0.854	-0.924	46.640	0.033	0.033	0.000	0.000	0.000	0.000
328	A	2467	PHE	0	0.001	0.021	46.972	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2468	VAL	0	0.023	0.043	42.873	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2469	ARG	1	0.841	0.927	46.173	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	2470	ILE	0	0.004	-0.018	47.621	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2471	ASN	0	0.002	-0.010	46.178	-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	-0.034	-0.029	46.380	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2474	ALA	0	0.034	0.022	49.476	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	2475	LEU	0	-0.032	-0.014	43.541	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2476	GLU	-1	-0.758	-0.881	44.151	0.046	0.046	0.000	0.000	0.000	0.000
338	A	2477	SER	0	-0.018	0.018	48.347	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	2478	GLU	-1	-0.813	-0.923	51.637	0.032	0.032	0.000	0.000	0.000	0.000
340	A	2479	PHE	0	0.010	0.015	54.116	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2480	VAL	0	0.022	0.025	48.700	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	2481	SER	0	0.013	-0.005	49.833	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2482	CYS	0	-0.132	-0.043	50.900	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2483	GLN	0	0.001	-0.023	52.057	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	2484	LEU	0	0.009	0.013	45.006	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2485	HIS	0	-0.003	0.019	47.950	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2486	GLN	0	0.002	0.002	48.875	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2487	TRP	0	0.025	0.027	42.744	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2488	ILE	0	-0.015	-0.014	43.581	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2489	ASP	-1	-0.842	-0.929	45.501	0.024	0.024	0.000	0.000	0.000	0.000
351	A	2490	LEU	0	-0.040	-0.003	47.532	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2491	ILE	0	-0.009	0.007	41.803	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	2492	PHE	0	-0.010	-0.019	38.204	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2493	GLY	0	0.024	0.015	42.658	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2494	TYR	0	0.037	0.022	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	2495	LYS	1	0.915	0.974	48.241	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	2496	GLN	0	-0.014	-0.002	40.991	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	2497	ARG	1	0.925	0.942	42.040	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	2498	GLY	0	0.028	0.021	47.760	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2499	PRO	0	0.044	0.011	50.848	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2500	GLU	-1	-0.859	-0.949	52.534	0.013	0.013	0.000	0.000	0.000	0.000
362	A	2501	ALA	0	-0.027	0.013	50.044	0.001	0.001	0.000	0.000	0.000	0.000
363	A	2502	VAL	0	0.027	0.016	51.924	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2503	ARG	1	0.859	0.939	54.875	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	2504	ALA	0	-0.059	-0.031	53.304	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2505	LEU	0	-0.028	-0.003	54.818	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2506	ASN	0	-0.042	-0.027	47.857	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2507	VAL	0	0.019	0.033	49.552	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2508	PHE	0	0.008	-0.002	46.127	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2509	HIS	0	0.098	0.057	45.549	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2510	TYR	0	0.090	0.023	44.792	0.001	0.001	0.000	0.000	0.000	0.000
372	A	2511	LEU	0	-0.031	-0.030	41.122	0.001	0.001	0.000	0.000	0.000	0.000
373	A	2512	THR	0	0.010	0.011	40.865	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2513	TYR	0	-0.058	-0.024	39.969	0.002	0.002	0.000	0.000	0.000	0.000
375	A	2514	GLU	-1	-0.823	-0.915	37.272	0.020	0.020	0.000	0.000	0.000	0.000
376	A	2515	GLY	0	-0.068	-0.039	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2516	SER	0	-0.066	-0.004	38.539	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	2517	VAL	0	0.061	0.033	36.761	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	2518	ASN	0	-0.011	-0.017	33.740	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	2519	LEU	0	0.006	-0.011	31.909	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	2520	ASP	-1	-0.904	-0.952	30.304	-0.034	-0.034	0.000	0.000	0.000	0.000
382	A	2521	SER	0	-0.101	-0.042	33.162	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	2522	ILE	0	-0.056	0.000	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	2523	THR	0	-0.012	-0.011	35.323	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	2524	ASP	-1	-0.829	-0.925	35.662	-0.032	-0.032	0.000	0.000	0.000	0.000
386	A	2525	PRO	0	0.015	0.004	33.563	0.003	0.003	0.000	0.000	0.000	0.000
387	A	2526	VAL	0	0.014	0.007	35.232	0.003	0.003	0.000	0.000	0.000	0.000
388	A	2527	LEU	0	-0.035	-0.009	38.005	0.003	0.003	0.000	0.000	0.000	0.000
389	A	2528	ARG	1	0.864	0.933	30.170	0.027	0.027	0.000	0.000	0.000	0.000
390	A	2529	GLU	-1	-0.940	-0.965	34.215	-0.010	-0.010	0.000	0.000	0.000	0.000
391	A	2530	ALA	0	0.094	0.053	35.564	0.003	0.003	0.000	0.000	0.000	0.000
392	A	2531	MET	0	-0.040	-0.013	37.581	0.004	0.004	0.000	0.000	0.000	0.000
393	A	2532	GLU	-1	-0.875	-0.971	31.392	-0.011	-0.011	0.000	0.000	0.000	0.000
394	A	2533	ALA	0	0.000	0.000	35.637	0.004	0.004	0.000	0.000	0.000	0.000
395	A	2534	GLN	0	0.015	0.006	37.684	0.002	0.002	0.000	0.000	0.000	0.000
396	A	2535	ILE	0	-0.028	-0.008	35.325	0.003	0.003	0.000	0.000	0.000	0.000
397	A	2536	GLN	0	-0.063	-0.035	33.182	0.005	0.005	0.000	0.000	0.000	0.000
398	A	2537	ASN	0	-0.079	-0.025	37.234	0.002	0.002	0.000	0.000	0.000	0.000
399	A	2538	PHE	0	-0.021	-0.015	40.901	0.001	0.001	0.000	0.000	0.000	0.000
400	A	2539	GLY	0	0.023	0.017	38.982	0.002	0.002	0.000	0.000	0.000	0.000
401	A	2540	GLN	0	0.002	-0.003	33.210	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2541	THR	0	-0.007	-0.002	38.400	0.003	0.003	0.000	0.000	0.000	0.000
403	A	2542	PRO	0	-0.034	0.003	37.242	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2543	SER	0	0.018	0.013	34.772	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	2544	GLN	0	-0.043	-0.027	37.603	0.002	0.002	0.000	0.000	0.000	0.000
406	A	2545	LEU	0	-0.076	-0.050	36.729	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2546	LEU	0	-0.096	-0.050	40.205	0.001	0.001	0.000	0.000	0.000	0.000
408	A	2547	ILE	0	0.004	-0.012	43.496	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	2548	GLU	-1	-0.902	-0.942	46.536	0.018	0.018	0.000	0.000	0.000	0.000
410	A	2549	PRO	0	-0.042	-0.050	48.081	0.001	0.001	0.000	0.000	0.000	0.000
411	A	2550	HIS	0	0.021	0.048	44.490	0.003	0.003	0.000	0.000	0.000	0.000
412	A	2551	PRO	0	-0.021	-0.012	46.970	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2552	PRO	0	0.047	0.034	49.045	0.001	0.001	0.000	0.000	0.000	0.000
414	A	2553	ARG	1	0.886	0.958	45.717	-0.039	-0.039	0.000	0.000	0.000	0.000

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