FMO DATABASE

FMODB ID: VQ3L1

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	OptHSide
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	-7809450.989835
FMO2-HF: Nuclear repulsion	7643299.493369
FMO2-HF: Total energy	-166151.496466
FMO2-MP2: Total energy	-166642.919268

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.
1.233	3.409	0.069	-0.976	-1.266	0.002

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 : 0.050 / q_NPA : 0.024

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	0.045	0.022	3.851	-0.009	1.217	-0.005	-0.597	-0.623	0.003
4	A	2143	VAL	0	-0.049	-0.015	5.980	0.912	0.912	0.000	0.000	0.000	0.000
5	A	2144	LEU	0	-0.027	-0.003	8.686	0.427	0.427	0.000	0.000	0.000	0.000
6	A	2145	SER	0	-0.006	0.004	9.623	-0.175	-0.175	0.000	0.000	0.000	0.000
7	A	2146	THR	0	-0.024	-0.016	11.730	0.112	0.112	0.000	0.000	0.000	0.000
8	A	2147	PRO	0	0.039	0.033	15.106	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	2148	ALA	0	-0.031	-0.023	16.532	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	2149	GLN	0	0.061	0.039	18.382	0.013	0.013	0.000	0.000	0.000	0.000
11	A	2150	LEU	0	-0.001	0.013	18.092	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	2151	ILE	0	-0.060	-0.037	20.452	0.016	0.016	0.000	0.000	0.000	0.000
13	A	2152	ALA	0	0.054	0.021	22.746	0.003	0.003	0.000	0.000	0.000	0.000
14	A	2153	PRO	0	0.020	0.010	24.610	0.000	0.000	0.000	0.000	0.000	0.000
15	A	2154	VAL	0	0.002	-0.006	27.700	0.000	0.000	0.000	0.000	0.000	0.000
16	A	2155	VAL	0	-0.007	0.004	24.030	0.000	0.000	0.000	0.000	0.000	0.000
17	A	2156	VAL	0	0.006	0.010	24.565	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	2157	ALA	0	-0.006	0.001	21.625	0.005	0.005	0.000	0.000	0.000	0.000
19	A	2158	LYS	1	0.855	0.911	21.050	0.149	0.149	0.000	0.000	0.000	0.000
20	A	2159	GLY	0	0.081	0.028	17.163	0.023	0.023	0.000	0.000	0.000	0.000
21	A	2160	THR	0	-0.061	-0.024	12.330	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	2161	LEU	0	-0.019	0.008	11.979	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	2162	SER	0	0.004	-0.018	7.597	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	2163	ILE	0	-0.045	-0.025	8.032	0.095	0.095	0.000	0.000	0.000	0.000
25	A	2164	THR	0	0.005	0.022	2.651	-1.106	-0.352	0.076	-0.371	-0.459	-0.001
26	A	2165	THR	0	-0.034	-0.038	5.106	0.805	0.805	0.000	0.000	0.000	0.000
27	A	2166	THR	0	-0.011	-0.047	5.653	0.412	0.412	0.000	0.000	0.000	0.000
28	A	2167	GLU	-1	-0.822	-0.879	5.072	1.529	1.614	-0.001	-0.001	-0.082	0.000
29	A	2168	ILE	0	-0.018	0.003	7.426	-0.427	-0.427	0.000	0.000	0.000	0.000
30	A	2169	TYR	0	0.012	-0.011	4.355	0.337	0.448	-0.001	-0.007	-0.102	0.000
31	A	2170	PHE	0	-0.018	-0.013	9.274	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	2171	GLU	-1	-0.838	-0.878	11.215	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	2172	VAL	0	0.026	0.005	13.973	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	2173	ASP	-1	-0.879	-0.926	17.237	-0.227	-0.227	0.000	0.000	0.000	0.000
35	A	2174	GLU	-1	-0.894	-0.944	17.962	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	2175	ASP	-1	-0.811	-0.900	21.220	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	2176	ASP	-1	-0.844	-0.909	22.871	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	2177	SER	0	-0.011	-0.018	24.724	0.018	0.018	0.000	0.000	0.000	0.000
39	A	2178	ALA	0	-0.046	-0.032	27.751	0.012	0.012	0.000	0.000	0.000	0.000
40	A	2179	PHE	0	0.078	0.024	22.249	0.006	0.006	0.000	0.000	0.000	0.000
41	A	2180	LYS	1	0.801	0.897	25.456	0.107	0.107	0.000	0.000	0.000	0.000
42	A	2181	LYS	1	0.869	0.944	27.895	0.086	0.086	0.000	0.000	0.000	0.000
43	A	2182	ILE	0	-0.031	0.005	25.981	0.003	0.003	0.000	0.000	0.000	0.000
44	A	2183	ASP	-1	-0.786	-0.870	29.060	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	2184	THR	0	0.038	-0.003	26.975	0.000	0.000	0.000	0.000	0.000	0.000
46	A	2185	LYS	1	0.868	0.935	27.972	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	2186	VAL	0	0.002	-0.002	28.102	0.004	0.004	0.000	0.000	0.000	0.000
48	A	2187	LEU	0	-0.024	-0.017	23.866	0.000	0.000	0.000	0.000	0.000	0.000
49	A	2188	ALA	0	-0.047	-0.013	24.133	0.005	0.005	0.000	0.000	0.000	0.000
50	A	2189	TYR	0	-0.037	-0.030	25.178	0.012	0.012	0.000	0.000	0.000	0.000
51	A	2190	THR	0	-0.061	-0.007	22.037	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	2191	GLU	-1	-0.880	-0.940	19.846	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	2192	GLY	0	-0.023	-0.035	16.429	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	2193	LEU	0	-0.035	-0.014	15.912	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	2194	HIS	1	0.837	0.881	13.954	0.040	0.040	0.000	0.000	0.000	0.000
56	A	2195	GLY	0	-0.042	-0.006	13.254	0.077	0.077	0.000	0.000	0.000	0.000
57	A	2196	LYS	1	0.893	0.941	6.424	-1.734	-1.734	0.000	0.000	0.000	0.000
58	A	2197	TRP	0	-0.010	-0.021	10.306	0.115	0.115	0.000	0.000	0.000	0.000
59	A	2198	MET	0	0.043	0.018	10.085	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	2199	PHE	0	0.029	-0.011	9.877	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	2200	SER	0	-0.043	-0.033	12.026	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	2201	GLU	-1	-0.852	-0.908	14.238	0.190	0.190	0.000	0.000	0.000	0.000
63	A	2202	ILE	0	-0.025	0.011	13.870	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	2203	ARG	1	0.836	0.903	16.843	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	2204	ALA	0	-0.045	-0.023	20.360	0.000	0.000	0.000	0.000	0.000	0.000
66	A	2205	VAL	0	-0.005	-0.007	18.128	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	2206	PHE	0	0.016	0.003	21.174	0.007	0.007	0.000	0.000	0.000	0.000
68	A	2207	SER	0	0.011	-0.015	23.176	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	2208	ARG	1	0.777	0.868	24.744	0.133	0.133	0.000	0.000	0.000	0.000
70	A	2209	ARG	1	0.930	0.967	26.287	0.095	0.095	0.000	0.000	0.000	0.000
71	A	2210	TYR	0	0.050	0.049	26.495	0.007	0.007	0.000	0.000	0.000	0.000
72	A	2211	LEU	0	0.056	0.028	28.573	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	2212	LEU	0	0.005	-0.004	32.084	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	2213	GLN	0	-0.001	0.015	29.463	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	2214	ASN	0	-0.037	-0.026	28.106	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	2215	THR	0	-0.026	-0.035	24.857	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	2216	ALA	0	0.010	0.016	22.736	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	2217	LEU	0	-0.034	-0.009	17.903	0.003	0.003	0.000	0.000	0.000	0.000
79	A	2218	GLU	-1	-0.720	-0.832	21.111	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	2219	VAL	0	-0.058	-0.024	16.214	0.004	0.004	0.000	0.000	0.000	0.000
81	A	2220	PHE	0	0.030	0.009	19.375	0.018	0.018	0.000	0.000	0.000	0.000
82	A	2221	MET	0	0.018	0.012	14.959	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	2222	ALA	0	0.001	-0.017	19.200	0.002	0.002	0.000	0.000	0.000	0.000
84	A	2223	ASN	0	-0.062	-0.028	19.424	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	2224	ARG	1	0.935	0.944	22.524	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	2225	THR	0	0.093	0.077	20.136	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	2226	SER	0	-0.054	-0.038	20.808	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	2227	VAL	0	0.059	0.050	16.331	0.005	0.005	0.000	0.000	0.000	0.000
89	A	2228	MET	0	-0.009	-0.007	19.813	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	2229	PHE	0	0.023	0.016	15.144	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	2230	ASN	0	0.023	0.008	19.834	0.002	0.002	0.000	0.000	0.000	0.000
92	A	2231	PHE	0	-0.038	-0.035	16.012	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	2232	PRO	0	0.045	0.016	20.479	0.025	0.025	0.000	0.000	0.000	0.000
94	A	2233	ASP	-1	-0.702	-0.830	22.924	-0.316	-0.316	0.000	0.000	0.000	0.000
95	A	2234	GLN	0	0.039	0.005	23.110	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	2235	ALA	0	-0.050	-0.019	23.577	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	2236	THR	0	-0.011	-0.042	17.872	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	2237	VAL	0	0.027	0.047	18.697	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	2238	LYS	1	0.955	0.987	19.207	0.242	0.242	0.000	0.000	0.000	0.000
100	A	2239	LYS	1	0.867	0.940	16.703	0.457	0.457	0.000	0.000	0.000	0.000
101	A	2240	VAL	0	0.084	0.040	14.663	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	2241	VAL	0	-0.003	-0.009	15.494	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	2242	TYR	0	-0.106	-0.085	17.598	0.046	0.046	0.000	0.000	0.000	0.000
104	A	2243	SER	0	-0.054	-0.003	12.162	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	2244	LEU	0	0.056	0.036	12.186	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	2245	PRO	0	0.011	0.025	12.996	0.041	0.041	0.000	0.000	0.000	0.000
107	A	2246	ARG	1	0.885	0.934	15.782	0.122	0.122	0.000	0.000	0.000	0.000
108	A	2247	VAL	0	-0.003	0.016	18.386	0.023	0.023	0.000	0.000	0.000	0.000
109	A	2248	GLY	0	-0.015	0.011	20.793	0.020	0.020	0.000	0.000	0.000	0.000
110	A	2249	VAL	0	0.052	0.024	22.727	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	2250	GLY	0	0.045	0.033	24.623	0.010	0.010	0.000	0.000	0.000	0.000
112	A	2251	THR	0	-0.029	-0.035	25.642	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	2252	SER	0	0.015	0.007	28.554	0.002	0.002	0.000	0.000	0.000	0.000
114	A	2253	TYR	0	0.050	0.010	29.820	0.006	0.006	0.000	0.000	0.000	0.000
115	A	2254	GLY	0	0.028	0.023	32.009	0.000	0.000	0.000	0.000	0.000	0.000
116	A	2255	LEU	0	-0.031	0.006	30.137	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	2256	PRO	0	-0.006	-0.017	29.300	0.001	0.001	0.000	0.000	0.000	0.000
118	A	2257	GLN	0	0.036	0.024	23.479	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	2258	ALA	0	-0.027	-0.023	24.243	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	2259	ARG	1	0.900	0.939	16.401	0.348	0.348	0.000	0.000	0.000	0.000
121	A	2260	ARG	1	0.965	0.980	22.862	0.118	0.118	0.000	0.000	0.000	0.000
122	A	2261	ILE	0	-0.012	-0.006	26.367	0.002	0.002	0.000	0.000	0.000	0.000
123	A	2262	SER	0	0.014	0.016	22.520	0.002	0.002	0.000	0.000	0.000	0.000
124	A	2263	LEU	0	-0.028	-0.002	22.634	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	2264	ALA	0	-0.084	-0.014	25.893	0.005	0.005	0.000	0.000	0.000	0.000
126	A	2265	THR	0	0.031	-0.001	29.484	0.001	0.001	0.000	0.000	0.000	0.000
127	A	2266	PRO	0	0.090	0.038	32.042	0.005	0.005	0.000	0.000	0.000	0.000
128	A	2267	ARG	1	1.003	0.999	33.792	0.083	0.083	0.000	0.000	0.000	0.000
129	A	2268	GLN	0	-0.044	0.006	33.159	0.000	0.000	0.000	0.000	0.000	0.000
130	A	2269	LEU	0	0.018	0.001	29.217	0.007	0.007	0.000	0.000	0.000	0.000
131	A	2270	TYR	0	0.001	0.002	33.388	0.005	0.005	0.000	0.000	0.000	0.000
132	A	2271	LYS	1	0.987	0.995	36.672	0.060	0.060	0.000	0.000	0.000	0.000
133	A	2272	SER	0	-0.093	-0.052	34.354	0.003	0.003	0.000	0.000	0.000	0.000
134	A	2273	SER	0	-0.008	0.004	34.795	0.002	0.002	0.000	0.000	0.000	0.000
135	A	2274	ASN	0	0.014	0.002	36.093	0.003	0.003	0.000	0.000	0.000	0.000
136	A	2275	MET	0	0.006	0.017	35.195	0.005	0.005	0.000	0.000	0.000	0.000
137	A	2276	THR	0	0.038	0.016	38.365	0.002	0.002	0.000	0.000	0.000	0.000
138	A	2277	GLN	0	0.010	0.004	41.695	0.000	0.000	0.000	0.000	0.000	0.000
139	A	2278	ARG	1	0.868	0.932	35.703	0.022	0.022	0.000	0.000	0.000	0.000
140	A	2279	TRP	0	0.011	0.007	41.465	0.002	0.002	0.000	0.000	0.000	0.000
141	A	2280	GLN	0	-0.011	-0.018	42.879	0.002	0.002	0.000	0.000	0.000	0.000
142	A	2281	ARG	1	0.767	0.867	42.698	0.019	0.019	0.000	0.000	0.000	0.000
143	A	2282	ARG	1	0.788	0.850	45.430	0.014	0.014	0.000	0.000	0.000	0.000
144	A	2283	GLU	-1	-0.828	-0.883	40.783	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	2284	ILE	0	-0.055	-0.019	37.170	0.001	0.001	0.000	0.000	0.000	0.000
146	A	2285	SER	0	-0.032	-0.056	40.124	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2286	ASN	0	0.000	-0.030	41.096	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	2287	PHE	0	0.014	0.009	35.978	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	2288	GLU	-1	-0.820	-0.881	36.394	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	2289	TYR	0	-0.036	-0.034	36.751	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	2290	LEU	0	0.031	0.017	37.984	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	2291	MET	0	0.043	0.036	32.880	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	2292	PHE	0	-0.041	-0.004	33.456	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	2293	LEU	0	-0.014	-0.007	34.019	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	2294	ASN	0	0.030	-0.004	34.488	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	2295	THR	0	0.006	0.000	28.937	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	2296	ILE	0	-0.072	-0.025	30.333	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	2297	ALA	0	-0.041	-0.024	32.240	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	2298	GLY	0	-0.022	-0.012	29.994	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	2299	ARG	1	0.832	0.938	30.285	0.066	0.066	0.000	0.000	0.000	0.000
161	A	2300	THR	0	-0.047	-0.057	26.395	0.001	0.001	0.000	0.000	0.000	0.000
162	A	2301	TYR	0	-0.010	-0.018	28.108	0.000	0.000	0.000	0.000	0.000	0.000
163	A	2302	ASN	0	-0.046	-0.034	23.664	0.009	0.009	0.000	0.000	0.000	0.000
164	A	2303	ASP	-1	-0.734	-0.855	26.748	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	2304	LEU	0	0.021	0.026	29.230	0.004	0.004	0.000	0.000	0.000	0.000
166	A	2305	ASN	0	-0.076	-0.047	31.494	0.010	0.010	0.000	0.000	0.000	0.000
167	A	2306	GLN	0	-0.163	-0.125	29.866	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	2307	TYR	0	0.037	0.009	31.686	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	2308	PRO	0	-0.015	-0.007	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	2309	VAL	0	-0.006	-0.011	35.275	0.002	0.002	0.000	0.000	0.000	0.000
171	A	2310	PHE	0	-0.015	-0.007	37.217	0.001	0.001	0.000	0.000	0.000	0.000
172	A	2311	PRO	0	0.023	0.025	41.599	0.000	0.000	0.000	0.000	0.000	0.000
173	A	2312	TRP	0	-0.016	0.000	45.384	0.003	0.003	0.000	0.000	0.000	0.000
174	A	2313	VAL	0	0.018	0.000	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	2314	LEU	0	0.036	0.023	49.733	0.000	0.000	0.000	0.000	0.000	0.000
176	A	2315	THR	0	-0.026	-0.002	52.385	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	2316	ASN	0	-0.026	-0.025	55.117	0.000	0.000	0.000	0.000	0.000	0.000
178	A	2317	TYR	0	-0.015	-0.029	50.690	0.001	0.001	0.000	0.000	0.000	0.000
179	A	2318	GLU	-1	-0.830	-0.890	55.773	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	2319	SER	0	-0.064	-0.051	59.254	0.001	0.001	0.000	0.000	0.000	0.000
181	A	2320	GLU	-1	-0.822	-0.917	59.412	0.003	0.003	0.000	0.000	0.000	0.000
182	A	2321	GLU	-1	-0.936	-0.957	59.203	0.004	0.004	0.000	0.000	0.000	0.000
183	A	2322	LEU	0	-0.017	-0.008	53.980	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	2323	ASP	-1	-0.752	-0.856	57.582	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	2324	LEU	0	-0.031	-0.019	52.780	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	2325	THR	0	-0.080	-0.071	56.594	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	2326	LEU	0	0.010	0.009	59.337	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	2327	PRO	0	0.003	-0.009	58.967	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	2328	GLY	0	-0.002	0.005	58.704	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	2329	ASN	0	0.003	0.008	56.805	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2330	PHE	0	-0.041	-0.012	52.455	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2331	ARG	1	0.748	0.859	48.194	0.026	0.026	0.000	0.000	0.000	0.000
193	A	2332	ASP	-1	-0.756	-0.855	53.801	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	2333	LEU	0	-0.012	-0.023	48.413	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	2334	SER	0	-0.074	-0.059	50.738	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	2335	LYS	1	0.883	0.939	52.780	0.021	0.021	0.000	0.000	0.000	0.000
197	A	2336	PRO	0	0.045	0.018	49.937	0.001	0.001	0.000	0.000	0.000	0.000
198	A	2337	ILE	0	0.009	0.015	48.506	0.002	0.002	0.000	0.000	0.000	0.000
199	A	2338	GLY	0	0.011	-0.006	51.328	0.002	0.002	0.000	0.000	0.000	0.000
200	A	2339	ALA	0	-0.010	-0.010	53.534	0.001	0.001	0.000	0.000	0.000	0.000
201	A	2340	LEU	0	-0.086	-0.017	52.751	0.002	0.002	0.000	0.000	0.000	0.000
202	A	2341	ASN	0	0.035	0.019	56.691	0.001	0.001	0.000	0.000	0.000	0.000
203	A	2342	PRO	0	0.043	0.007	59.377	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2343	LYS	1	0.895	0.945	61.978	0.017	0.017	0.000	0.000	0.000	0.000
205	A	2344	ARG	1	0.888	0.938	53.256	0.026	0.026	0.000	0.000	0.000	0.000
206	A	2345	ALA	0	0.011	0.004	58.191	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	2346	VAL	0	-0.023	-0.009	59.254	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	2347	PHE	0	0.008	0.025	57.118	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	2348	TYR	0	-0.018	-0.026	53.815	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2349	ALA	0	0.018	0.004	57.679	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2350	GLU	-1	-0.910	-0.949	59.753	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	2351	ARG	1	0.845	0.932	53.441	0.037	0.037	0.000	0.000	0.000	0.000
213	A	2352	TYR	0	-0.066	-0.037	53.182	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	2353	GLU	-1	-0.923	-0.977	58.064	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	2354	THR	0	-0.121	-0.052	61.507	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2355	TRP	0	-0.008	-0.017	53.297	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2356	GLU	-1	-0.991	-1.003	59.293	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	2357	ASP	-1	-0.897	-0.944	54.668	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	2358	ASP	-1	-0.883	-0.942	54.641	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	2359	GLN	0	-0.150	-0.082	49.514	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	2360	SER	0	-0.001	0.000	49.490	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	2361	PRO	0	-0.054	-0.030	49.165	0.002	0.002	0.000	0.000	0.000	0.000
223	A	2362	PRO	0	0.053	0.042	51.815	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2363	TYR	0	-0.016	-0.015	50.055	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	2364	HIS	0	0.009	0.017	51.671	0.001	0.001	0.000	0.000	0.000	0.000
226	A	2365	TYR	0	-0.035	-0.026	48.980	0.003	0.003	0.000	0.000	0.000	0.000
227	A	2366	ASN	0	0.021	0.021	48.665	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2367	THR	0	-0.053	-0.039	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	2368	HIS	0	0.030	0.018	41.008	0.002	0.002	0.000	0.000	0.000	0.000
230	A	2369	TYR	0	-0.003	-0.015	41.369	0.002	0.002	0.000	0.000	0.000	0.000
231	A	2370	SER	0	-0.023	-0.028	38.372	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2371	THR	0	0.073	0.035	38.138	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	2372	ALA	0	0.111	0.069	35.043	0.004	0.004	0.000	0.000	0.000	0.000
234	A	2373	THR	0	0.033	0.016	36.669	0.004	0.004	0.000	0.000	0.000	0.000
235	A	2374	SER	0	-0.017	-0.019	39.897	0.005	0.005	0.000	0.000	0.000	0.000
236	A	2375	THR	0	-0.004	-0.015	35.007	0.005	0.005	0.000	0.000	0.000	0.000
237	A	2376	LEU	0	0.010	0.005	34.672	0.004	0.004	0.000	0.000	0.000	0.000
238	A	2377	SER	0	-0.050	-0.025	38.119	0.005	0.005	0.000	0.000	0.000	0.000
239	A	2378	TRP	0	-0.058	-0.039	39.871	0.005	0.005	0.000	0.000	0.000	0.000
240	A	2379	LEU	0	-0.022	-0.011	34.718	0.004	0.004	0.000	0.000	0.000	0.000
241	A	2380	VAL	0	0.044	0.029	37.697	0.002	0.002	0.000	0.000	0.000	0.000
242	A	2381	ARG	1	0.793	0.908	39.613	0.006	0.006	0.000	0.000	0.000	0.000
243	A	2382	ILE	0	-0.005	0.015	34.068	0.004	0.004	0.000	0.000	0.000	0.000
244	A	2383	GLU	-1	-0.770	-0.820	32.961	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	2384	PRO	0	0.009	-0.013	29.093	0.002	0.002	0.000	0.000	0.000	0.000
246	A	2385	PHE	0	0.032	0.001	31.394	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	2386	THR	0	-0.046	-0.034	34.496	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	2387	THR	0	-0.005	-0.037	33.928	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2388	PHE	0	-0.020	-0.007	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	2389	PHE	0	-0.013	-0.016	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	2390	LEU	0	0.017	0.001	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2391	ASN	0	-0.059	-0.042	34.449	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	2392	ALA	0	-0.085	-0.032	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	2393	ASN	0	-0.075	-0.055	38.459	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	2394	ASP	-1	-0.888	-0.942	41.817	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	2395	GLY	0	-0.027	0.003	40.916	0.003	0.003	0.000	0.000	0.000	0.000
257	A	2396	LYS	1	0.826	0.913	41.940	0.010	0.010	0.000	0.000	0.000	0.000
258	A	2397	PHE	0	-0.009	0.003	41.916	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	2398	ASP	-1	-0.749	-0.864	45.144	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	2399	HIS	0	0.012	-0.001	47.354	0.002	0.002	0.000	0.000	0.000	0.000
261	A	2400	PRO	0	0.066	0.030	50.213	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	2401	ASP	-1	-0.865	-0.914	51.215	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	2402	ARG	1	0.787	0.876	47.543	0.023	0.023	0.000	0.000	0.000	0.000
264	A	2403	THR	0	0.019	0.015	44.756	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	2404	PHE	0	-0.019	-0.012	43.533	0.001	0.001	0.000	0.000	0.000	0.000
266	A	2405	SER	0	0.031	0.026	46.830	0.002	0.002	0.000	0.000	0.000	0.000
267	A	2406	SER	0	-0.005	-0.025	49.473	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2407	VAL	0	0.024	0.026	48.599	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	2408	ALA	0	0.040	0.014	50.318	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	2409	ARG	1	0.794	0.884	52.843	0.012	0.012	0.000	0.000	0.000	0.000
271	A	2410	SER	0	-0.008	-0.013	48.950	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2411	TRP	0	0.037	0.025	51.037	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	2412	ARG	1	0.836	0.900	52.612	0.009	0.009	0.000	0.000	0.000	0.000
274	A	2413	THR	0	0.053	0.016	51.964	0.000	0.000	0.000	0.000	0.000	0.000
275	A	2414	SER	0	-0.022	0.003	50.500	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	2415	GLN	0	-0.031	-0.026	52.222	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	2416	ARG	1	0.842	0.922	55.714	0.017	0.017	0.000	0.000	0.000	0.000
278	A	2417	ASP	-1	-0.823	-0.911	53.377	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	2418	THR	0	0.069	0.034	54.366	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2419	SER	0	-0.041	-0.001	50.738	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	2420	ASP	-1	-0.844	-0.903	49.217	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	2421	VAL	0	0.004	-0.004	47.643	0.002	0.002	0.000	0.000	0.000	0.000
283	A	2422	LYS	1	0.869	0.931	44.918	0.027	0.027	0.000	0.000	0.000	0.000
284	A	2423	GLU	-1	-0.688	-0.827	43.752	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	2424	LEU	0	-0.013	0.002	43.331	0.000	0.000	0.000	0.000	0.000	0.000
286	A	2425	ILE	0	-0.004	0.009	37.497	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	2426	PRO	0	0.002	0.004	35.257	0.003	0.003	0.000	0.000	0.000	0.000
288	A	2427	GLU	-1	-0.606	-0.788	35.520	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	2428	PHE	0	0.002	0.009	38.479	0.005	0.005	0.000	0.000	0.000	0.000
290	A	2429	TYR	0	-0.091	-0.071	40.742	0.002	0.002	0.000	0.000	0.000	0.000
291	A	2430	TYR	0	-0.112	-0.110	34.520	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2431	LEU	0	-0.006	0.012	35.320	0.003	0.003	0.000	0.000	0.000	0.000
293	A	2432	PRO	0	0.010	0.018	38.958	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	2433	GLU	-1	-0.808	-0.908	36.236	0.014	0.014	0.000	0.000	0.000	0.000
295	A	2434	MET	0	-0.007	0.001	39.169	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	2435	PHE	0	-0.076	-0.064	40.311	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	2436	VAL	0	-0.013	-0.008	42.238	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2437	ASN	0	0.023	0.010	42.319	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2438	SER	0	-0.024	-0.011	39.176	0.003	0.003	0.000	0.000	0.000	0.000
300	A	2439	ASN	0	-0.063	-0.028	40.033	0.004	0.004	0.000	0.000	0.000	0.000
301	A	2440	GLY	0	0.024	0.019	41.371	0.002	0.002	0.000	0.000	0.000	0.000
302	A	2441	TYR	0	0.005	-0.013	42.359	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2442	ASN	0	-0.065	-0.047	45.412	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2443	LEU	0	0.015	0.004	41.928	0.001	0.001	0.000	0.000	0.000	0.000
305	A	2444	GLY	0	-0.050	-0.019	46.040	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	2445	VAL	0	0.104	0.068	45.717	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2446	ARG	1	0.927	0.964	49.073	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	2447	GLU	-1	-1.008	-1.003	51.050	0.008	0.008	0.000	0.000	0.000	0.000
309	A	2448	ASP	-1	-0.955	-0.996	52.814	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	2449	GLU	-1	-0.866	-0.933	47.444	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	2450	VAL	0	-0.022	0.001	47.166	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2451	VAL	0	-0.005	-0.013	46.569	0.001	0.001	0.000	0.000	0.000	0.000
313	A	2452	VAL	0	-0.018	0.000	44.528	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	2453	ASN	0	-0.028	-0.024	46.105	0.003	0.003	0.000	0.000	0.000	0.000
315	A	2454	ASP	-1	-0.844	-0.921	46.886	0.007	0.007	0.000	0.000	0.000	0.000
316	A	2455	VAL	0	-0.069	-0.009	45.691	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	2456	ASP	-1	-0.853	-0.901	48.511	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	2457	LEU	0	-0.011	-0.012	47.990	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	2458	PRO	0	0.007	0.009	51.554	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2459	PRO	0	0.057	0.044	54.801	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2460	TRP	0	-0.008	0.006	51.092	0.002	0.002	0.000	0.000	0.000	0.000
322	A	2461	ALA	0	-0.104	-0.068	51.149	0.001	0.001	0.000	0.000	0.000	0.000
323	A	2462	LYS	1	0.824	0.916	53.074	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	2463	LYS	1	0.972	0.983	48.913	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	2464	PRO	0	0.115	0.059	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2465	GLU	-1	-0.887	-0.968	44.094	0.014	0.014	0.000	0.000	0.000	0.000
327	A	2466	ASP	-1	-0.855	-0.912	45.965	0.011	0.011	0.000	0.000	0.000	0.000
328	A	2467	PHE	0	0.016	0.018	46.190	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2468	VAL	0	0.020	0.022	42.119	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	2469	ARG	1	0.816	0.910	45.318	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	2470	ILE	0	0.005	-0.015	46.786	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2471	ASN	0	0.002	0.001	45.516	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2472	ARG	1	0.881	0.936	40.040	0.002	0.002	0.000	0.000	0.000	0.000
334	A	2473	MET	0	-0.042	-0.030	45.460	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2474	ALA	0	0.032	0.024	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	2475	LEU	0	-0.040	-0.002	42.541	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	2476	GLU	-1	-0.754	-0.868	43.100	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	2477	SER	0	-0.020	0.001	47.385	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2478	GLU	-1	-0.754	-0.858	50.662	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	2479	PHE	0	0.030	0.018	53.138	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	2480	VAL	0	0.035	0.028	47.640	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	2481	SER	0	0.009	-0.006	48.843	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	2482	CYS	0	-0.128	-0.045	49.908	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	2483	GLN	0	-0.005	-0.021	51.048	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	2484	LEU	0	0.003	0.012	44.097	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	2485	HIS	0	0.001	0.019	46.943	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	2486	GLN	0	-0.003	-0.002	47.875	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2487	TRP	0	0.045	0.026	41.836	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	2488	ILE	0	-0.009	-0.013	42.810	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	2489	ASP	-1	-0.795	-0.914	44.585	-0.042	-0.042	0.000	0.000	0.000	0.000
351	A	2490	LEU	0	-0.035	0.001	46.665	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	2491	ILE	0	0.000	0.011	40.901	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	2492	PHE	0	-0.006	-0.009	37.437	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	2493	GLY	0	0.025	0.016	41.780	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	2494	TYR	0	0.006	0.003	44.886	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	2495	LYS	1	0.854	0.950	47.367	0.036	0.036	0.000	0.000	0.000	0.000
357	A	2496	GLN	0	-0.037	-0.016	40.295	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2497	ARG	1	0.891	0.925	40.493	0.075	0.075	0.000	0.000	0.000	0.000
359	A	2498	GLY	0	0.029	0.017	47.073	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2499	PRO	0	0.034	0.003	50.171	0.002	0.002	0.000	0.000	0.000	0.000
361	A	2500	GLU	-1	-0.797	-0.884	51.615	-0.035	-0.035	0.000	0.000	0.000	0.000
362	A	2501	ALA	0	-0.018	0.011	49.267	0.002	0.002	0.000	0.000	0.000	0.000
363	A	2502	VAL	0	0.024	0.012	51.208	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2503	ARG	1	0.812	0.890	54.218	0.035	0.035	0.000	0.000	0.000	0.000
365	A	2504	ALA	0	-0.042	-0.024	52.531	0.002	0.002	0.000	0.000	0.000	0.000
366	A	2505	LEU	0	-0.044	-0.006	54.080	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2506	ASN	0	-0.042	-0.036	47.241	0.002	0.002	0.000	0.000	0.000	0.000
368	A	2507	VAL	0	0.017	0.031	48.898	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	2508	PHE	0	-0.001	-0.002	45.663	0.002	0.002	0.000	0.000	0.000	0.000
370	A	2509	HIS	0	0.107	0.051	45.252	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	2510	TYR	0	0.043	0.011	44.794	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	2511	LEU	0	-0.018	-0.002	40.496	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	2512	THR	0	-0.019	-0.005	40.515	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	2513	TYR	0	-0.032	-0.014	39.480	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	2514	GLU	-1	-0.765	-0.891	36.405	-0.093	-0.093	0.000	0.000	0.000	0.000
376	A	2515	GLY	0	-0.070	-0.038	36.722	0.004	0.004	0.000	0.000	0.000	0.000
377	A	2516	SER	0	-0.070	-0.027	38.082	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	2517	VAL	0	0.058	0.032	36.761	0.001	0.001	0.000	0.000	0.000	0.000
379	A	2518	ASN	0	-0.010	0.000	33.038	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	2519	LEU	0	0.012	-0.002	31.746	0.001	0.001	0.000	0.000	0.000	0.000
381	A	2520	ASP	-1	-0.891	-0.940	30.401	-0.186	-0.186	0.000	0.000	0.000	0.000
382	A	2521	SER	0	-0.064	-0.035	33.173	0.002	0.002	0.000	0.000	0.000	0.000
383	A	2522	ILE	0	-0.052	-0.011	36.448	0.004	0.004	0.000	0.000	0.000	0.000
384	A	2523	THR	0	-0.004	-0.004	35.478	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	2524	ASP	-1	-0.859	-0.936	35.789	-0.105	-0.105	0.000	0.000	0.000	0.000
386	A	2525	PRO	0	0.019	0.008	33.630	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2526	VAL	0	0.010	0.010	35.354	0.001	0.001	0.000	0.000	0.000	0.000
388	A	2527	LEU	0	-0.015	-0.006	38.125	0.005	0.005	0.000	0.000	0.000	0.000
389	A	2528	ARG	1	0.798	0.881	29.532	0.164	0.164	0.000	0.000	0.000	0.000
390	A	2529	GLU	-1	-0.937	-0.967	34.526	-0.089	-0.089	0.000	0.000	0.000	0.000
391	A	2530	ALA	0	0.095	0.055	35.696	0.003	0.003	0.000	0.000	0.000	0.000
392	A	2531	MET	0	-0.036	-0.013	37.678	0.005	0.005	0.000	0.000	0.000	0.000
393	A	2532	GLU	-1	-0.868	-0.949	31.851	-0.137	-0.137	0.000	0.000	0.000	0.000
394	A	2533	ALA	0	-0.016	-0.009	35.586	0.003	0.003	0.000	0.000	0.000	0.000
395	A	2534	GLN	0	0.018	0.007	37.662	0.004	0.004	0.000	0.000	0.000	0.000
396	A	2535	ILE	0	-0.004	0.006	35.370	0.004	0.004	0.000	0.000	0.000	0.000
397	A	2536	GLN	0	-0.067	-0.037	33.147	0.004	0.004	0.000	0.000	0.000	0.000
398	A	2537	ASN	0	-0.091	-0.030	37.007	0.007	0.007	0.000	0.000	0.000	0.000
399	A	2538	PHE	0	-0.005	-0.009	40.687	0.004	0.004	0.000	0.000	0.000	0.000
400	A	2539	GLY	0	0.021	0.020	38.574	0.004	0.004	0.000	0.000	0.000	0.000
401	A	2540	GLN	0	0.007	-0.003	32.828	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	2541	THR	0	0.001	0.008	37.889	0.004	0.004	0.000	0.000	0.000	0.000
403	A	2542	PRO	0	-0.044	-0.005	36.533	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	2543	SER	0	-0.011	-0.019	34.033	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	2544	GLN	0	-0.069	-0.037	36.844	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2545	LEU	0	-0.065	-0.044	35.659	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	2546	LEU	0	-0.089	-0.047	39.268	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	2547	ILE	0	-0.021	-0.020	42.536	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2548	GLU	-1	-0.921	-0.950	45.627	-0.046	-0.046	0.000	0.000	0.000	0.000
410	A	2549	PRO	0	-0.027	-0.029	47.088	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	2550	HIS	0	0.025	0.038	43.621	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	2551	PRO	0	-0.017	-0.013	45.996	0.002	0.002	0.000	0.000	0.000	0.000
413	A	2552	PRO	0	0.047	0.035	48.035	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2553	ARG	1	0.878	0.953	44.669	0.015	0.015	0.000	0.000	0.000	0.000

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