FMO DATABASE

FMODB ID: N292Q

Calculation Name: 4QX0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QX0

Chain ID: A

ChEMBL ID:

UniProt ID: P0A379

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	584
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13153279.339822
FMO2-HF: Nuclear repulsion	12923160.938683
FMO2-HF: Total energy	-230118.401139
FMO2-MP2: Total energy	-230800.228428

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:61:THR)

Summations of interaction energy for fragment #1(A:61:THR)

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.
-7.12	-6.72	6.557	-2.803	-4.154	0.008

Interaction energy analysis for fragmet #1(A:61:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	63	LYS	1	0.840	0.892	2.423	-9.763	-9.638	6.561	-2.790	-3.896	0.008
4	A	64	ASP	-1	-0.824	-0.885	5.748	1.066	1.066	0.000	0.000	0.000	0.000
5	A	65	VAL	0	0.038	0.025	6.925	-0.228	-0.228	0.000	0.000	0.000	0.000
6	A	66	ILE	0	-0.043	-0.010	6.800	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	67	GLN	0	-0.040	-0.022	9.384	0.111	0.111	0.000	0.000	0.000	0.000
8	A	68	LYS	1	0.862	0.924	10.953	-0.865	-0.865	0.000	0.000	0.000	0.000
9	A	69	GLY	0	-0.004	0.001	12.457	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	70	ILE	0	-0.023	-0.021	12.135	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	71	SER	0	0.018	-0.017	15.421	0.014	0.014	0.000	0.000	0.000	0.000
12	A	72	VAL	0	-0.019	0.009	17.203	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	73	VAL	0	-0.007	-0.005	17.733	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	74	GLY	0	-0.006	-0.002	19.661	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	75	ASP	-1	-0.824	-0.911	21.410	0.157	0.157	0.000	0.000	0.000	0.000
16	A	76	LEU	0	-0.064	-0.035	21.486	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	77	LEU	0	-0.050	-0.030	22.823	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	78	GLY	0	-0.016	0.012	25.921	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	79	VAL	0	-0.099	-0.058	27.256	0.003	0.003	0.000	0.000	0.000	0.000
20	A	80	VAL	0	0.020	0.019	27.408	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	81	GLY	0	-0.002	-0.008	29.864	0.002	0.002	0.000	0.000	0.000	0.000
22	A	82	PHE	0	-0.033	-0.018	33.304	0.002	0.002	0.000	0.000	0.000	0.000
23	A	83	PRO	0	-0.035	-0.002	32.283	0.002	0.002	0.000	0.000	0.000	0.000
24	A	84	PHE	0	0.038	0.010	34.578	0.001	0.001	0.000	0.000	0.000	0.000
25	A	85	GLY	0	0.047	0.012	35.131	0.005	0.005	0.000	0.000	0.000	0.000
26	A	86	GLY	0	-0.006	-0.002	35.088	0.005	0.005	0.000	0.000	0.000	0.000
27	A	87	ALA	0	0.030	0.030	31.511	0.010	0.010	0.000	0.000	0.000	0.000
28	A	88	LEU	0	-0.015	0.010	30.454	0.007	0.007	0.000	0.000	0.000	0.000
29	A	89	VAL	0	0.018	-0.008	30.518	0.005	0.005	0.000	0.000	0.000	0.000
30	A	90	SER	0	-0.025	-0.026	29.130	0.012	0.012	0.000	0.000	0.000	0.000
31	A	91	PHE	0	0.048	0.034	23.706	0.019	0.019	0.000	0.000	0.000	0.000
32	A	92	TYR	0	-0.026	-0.039	25.455	0.013	0.013	0.000	0.000	0.000	0.000
33	A	93	THR	0	-0.085	-0.050	25.768	0.015	0.015	0.000	0.000	0.000	0.000
34	A	94	ASN	0	0.006	-0.006	21.599	0.038	0.038	0.000	0.000	0.000	0.000
35	A	95	PHE	0	0.017	0.013	20.488	0.031	0.031	0.000	0.000	0.000	0.000
36	A	96	LEU	0	-0.010	-0.018	21.097	0.011	0.011	0.000	0.000	0.000	0.000
37	A	97	ASN	0	-0.031	-0.026	20.554	0.032	0.032	0.000	0.000	0.000	0.000
38	A	98	THR	0	-0.048	-0.018	16.277	0.061	0.061	0.000	0.000	0.000	0.000
39	A	99	ILE	0	-0.067	-0.050	16.123	0.039	0.039	0.000	0.000	0.000	0.000
40	A	100	TRP	0	-0.074	-0.038	18.276	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	101	PRO	0	0.042	0.045	17.733	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	102	SER	0	0.000	-0.033	16.782	0.003	0.003	0.000	0.000	0.000	0.000
43	A	103	GLU	-1	-0.770	-0.905	17.109	0.150	0.150	0.000	0.000	0.000	0.000
44	A	104	ASP	-1	-0.903	-0.915	12.866	0.552	0.552	0.000	0.000	0.000	0.000
45	A	105	PRO	0	0.037	0.009	11.989	0.092	0.092	0.000	0.000	0.000	0.000
46	A	106	TRP	0	0.020	0.021	12.256	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	107	LYS	1	0.873	0.936	10.850	-0.673	-0.673	0.000	0.000	0.000	0.000
48	A	108	ALA	0	0.025	0.014	7.989	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	109	PHE	0	0.011	-0.003	8.337	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	110	MET	0	-0.048	-0.002	10.690	-0.196	-0.196	0.000	0.000	0.000	0.000
51	A	111	GLU	-1	-0.911	-0.969	6.873	0.187	0.187	0.000	0.000	0.000	0.000
52	A	112	GLN	0	-0.029	-0.024	5.685	-0.219	-0.219	0.000	0.000	0.000	0.000
53	A	113	VAL	0	-0.013	-0.013	6.742	-0.527	-0.527	0.000	0.000	0.000	0.000
54	A	114	GLU	-1	-0.807	-0.890	9.209	-0.474	-0.474	0.000	0.000	0.000	0.000
55	A	115	ALA	0	-0.011	-0.009	4.529	-0.151	-0.083	-0.001	-0.004	-0.063	0.000
56	A	116	LEU	0	-0.090	-0.036	6.004	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	117	MET	0	-0.035	0.016	7.869	0.278	0.278	0.000	0.000	0.000	0.000
58	A	118	ASP	-1	-0.937	-0.955	9.742	-0.885	-0.885	0.000	0.000	0.000	0.000
59	A	119	GLN	0	-0.017	0.000	11.195	0.188	0.188	0.000	0.000	0.000	0.000
60	A	120	LYS	1	0.964	0.971	11.170	0.400	0.400	0.000	0.000	0.000	0.000
61	A	121	ILE	0	-0.013	-0.007	14.197	0.036	0.036	0.000	0.000	0.000	0.000
62	A	122	ALA	0	-0.007	0.005	16.443	0.023	0.023	0.000	0.000	0.000	0.000
63	A	123	ASP	-1	-0.853	-0.941	17.601	-0.121	-0.121	0.000	0.000	0.000	0.000
64	A	124	TYR	0	-0.016	-0.010	19.466	0.030	0.030	0.000	0.000	0.000	0.000
65	A	125	ALA	0	-0.017	-0.003	20.546	0.018	0.018	0.000	0.000	0.000	0.000
66	A	126	LYS	1	0.863	0.923	11.757	0.237	0.237	0.000	0.000	0.000	0.000
67	A	127	ASN	0	-0.005	-0.017	18.234	0.049	0.049	0.000	0.000	0.000	0.000
68	A	128	LYS	1	0.870	0.944	20.385	0.094	0.094	0.000	0.000	0.000	0.000
69	A	129	ALA	0	-0.007	-0.001	19.045	0.010	0.010	0.000	0.000	0.000	0.000
70	A	130	LEU	0	0.032	0.011	15.796	0.009	0.009	0.000	0.000	0.000	0.000
71	A	131	ALA	0	-0.021	-0.002	19.948	0.016	0.016	0.000	0.000	0.000	0.000
72	A	132	GLU	-1	-0.821	-0.858	23.659	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	133	LEU	0	-0.025	-0.005	18.439	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	134	GLN	0	0.010	0.003	22.154	0.006	0.006	0.000	0.000	0.000	0.000
75	A	135	GLY	0	-0.012	0.005	23.742	0.005	0.005	0.000	0.000	0.000	0.000
76	A	136	LEU	0	-0.029	-0.018	24.148	0.000	0.000	0.000	0.000	0.000	0.000
77	A	137	GLN	0	-0.010	-0.014	22.365	0.001	0.001	0.000	0.000	0.000	0.000
78	A	138	ASN	0	-0.023	-0.010	24.863	0.000	0.000	0.000	0.000	0.000	0.000
79	A	139	ASN	0	-0.032	-0.028	28.334	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	140	VAL	0	-0.015	-0.005	25.511	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	141	GLU	-1	-0.857	-0.927	25.399	0.168	0.168	0.000	0.000	0.000	0.000
82	A	142	ASP	-1	-0.905	-0.950	28.963	0.082	0.082	0.000	0.000	0.000	0.000
83	A	143	TYR	0	-0.061	-0.042	30.956	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	144	VAL	0	0.032	0.015	28.613	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	145	SER	0	-0.044	-0.028	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	146	ALA	0	-0.031	-0.006	33.940	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	147	LEU	0	0.018	0.011	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	148	SER	0	-0.002	0.001	33.480	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	149	SER	0	-0.063	-0.058	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	150	TRP	0	-0.057	-0.045	38.863	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	151	GLN	0	0.011	0.021	37.045	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	152	LYS	1	0.946	0.995	38.501	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	153	ASN	0	-0.037	-0.022	40.475	0.002	0.002	0.000	0.000	0.000	0.000
94	A	154	PRO	0	0.020	0.004	43.785	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	155	VAL	0	0.062	0.018	47.019	0.000	0.000	0.000	0.000	0.000	0.000
96	A	156	SER	0	0.001	0.004	48.624	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	157	SER	0	-0.041	-0.023	46.909	0.000	0.000	0.000	0.000	0.000	0.000
98	A	158	ARG	1	0.785	0.905	42.901	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	159	ASN	0	0.026	0.022	48.292	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	160	PRO	0	0.081	0.012	48.721	0.001	0.001	0.000	0.000	0.000	0.000
101	A	161	HIS	0	-0.011	0.015	47.343	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	162	SER	0	-0.047	-0.039	44.997	0.000	0.000	0.000	0.000	0.000	0.000
103	A	163	GLN	0	-0.020	-0.020	43.837	0.001	0.001	0.000	0.000	0.000	0.000
104	A	164	GLY	0	0.006	0.009	43.754	0.000	0.000	0.000	0.000	0.000	0.000
105	A	165	ARG	1	0.988	0.999	37.416	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	166	ILE	0	-0.012	0.001	37.748	0.002	0.002	0.000	0.000	0.000	0.000
107	A	167	ARG	1	0.905	0.961	38.925	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	168	GLU	-1	-0.954	-0.958	39.922	0.033	0.033	0.000	0.000	0.000	0.000
109	A	169	LEU	0	0.017	0.002	35.423	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	170	PHE	0	0.009	0.013	34.636	0.000	0.000	0.000	0.000	0.000	0.000
111	A	171	SER	0	-0.027	-0.037	35.244	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	172	GLN	0	-0.037	0.002	34.830	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	173	ALA	0	0.074	0.034	30.913	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	174	GLU	-1	-0.709	-0.829	31.074	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	175	SER	0	-0.034	-0.034	32.376	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	176	HIS	0	-0.027	-0.002	27.690	0.001	0.001	0.000	0.000	0.000	0.000
117	A	177	PHE	0	0.037	0.010	24.288	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	178	ARG	1	0.756	0.852	28.421	0.004	0.004	0.000	0.000	0.000	0.000
119	A	179	ASN	0	-0.073	-0.020	30.095	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	180	SER	0	0.026	-0.021	25.595	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	181	MET	0	-0.034	0.002	23.009	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	182	PRO	0	-0.009	-0.008	24.552	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	183	SER	0	-0.053	-0.056	23.397	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	184	PHE	0	-0.030	-0.009	19.941	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	185	ALA	0	-0.015	-0.020	20.832	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	186	ILE	0	-0.046	-0.002	22.283	0.003	0.003	0.000	0.000	0.000	0.000
127	A	187	SER	0	-0.041	-0.046	22.823	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	188	GLY	0	-0.016	-0.010	22.543	0.010	0.010	0.000	0.000	0.000	0.000
129	A	189	TYR	0	-0.014	-0.017	17.970	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	190	GLU	-1	-0.796	-0.883	18.234	-0.268	-0.268	0.000	0.000	0.000	0.000
131	A	191	VAL	0	-0.011	-0.013	14.889	0.002	0.002	0.000	0.000	0.000	0.000
132	A	192	LEU	0	-0.011	-0.002	12.784	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	193	PHE	0	0.035	0.009	13.961	0.005	0.005	0.000	0.000	0.000	0.000
134	A	194	LEU	0	-0.039	-0.001	15.405	0.047	0.047	0.000	0.000	0.000	0.000
135	A	195	THR	0	0.021	-0.004	10.881	0.045	0.045	0.000	0.000	0.000	0.000
136	A	196	THR	0	0.013	0.016	14.333	0.078	0.078	0.000	0.000	0.000	0.000
137	A	197	TYR	0	0.014	-0.004	16.617	0.035	0.035	0.000	0.000	0.000	0.000
138	A	198	ALA	0	0.018	0.009	16.937	0.025	0.025	0.000	0.000	0.000	0.000
139	A	199	GLN	0	0.091	0.034	15.693	0.039	0.039	0.000	0.000	0.000	0.000
140	A	200	ALA	0	0.012	0.019	18.970	0.027	0.027	0.000	0.000	0.000	0.000
141	A	201	ALA	0	-0.012	-0.010	21.833	0.011	0.011	0.000	0.000	0.000	0.000
142	A	202	ASN	0	0.030	0.022	20.636	0.004	0.004	0.000	0.000	0.000	0.000
143	A	203	THR	0	-0.005	-0.002	22.248	0.018	0.018	0.000	0.000	0.000	0.000
144	A	204	HIS	0	-0.017	0.005	24.702	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	205	LEU	0	-0.004	-0.007	26.423	0.004	0.004	0.000	0.000	0.000	0.000
146	A	206	PHE	0	0.048	0.022	26.636	0.004	0.004	0.000	0.000	0.000	0.000
147	A	207	LEU	0	0.025	0.042	28.538	0.007	0.007	0.000	0.000	0.000	0.000
148	A	208	LEU	0	-0.028	-0.030	30.536	0.001	0.001	0.000	0.000	0.000	0.000
149	A	209	LYS	1	0.778	0.886	30.518	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	210	ASP	-1	-0.711	-0.811	32.647	0.039	0.039	0.000	0.000	0.000	0.000
151	A	211	ALA	0	-0.009	-0.002	35.354	0.002	0.002	0.000	0.000	0.000	0.000
152	A	212	GLN	0	-0.067	-0.045	37.145	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	213	ILE	0	-0.039	0.008	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	214	TYR	0	-0.022	-0.040	35.965	0.002	0.002	0.000	0.000	0.000	0.000
155	A	215	GLY	0	0.029	0.019	40.822	0.001	0.001	0.000	0.000	0.000	0.000
156	A	216	GLU	-1	-0.942	-0.977	42.137	0.008	0.008	0.000	0.000	0.000	0.000
157	A	217	GLU	-1	-0.825	-0.883	42.996	0.037	0.037	0.000	0.000	0.000	0.000
158	A	218	TRP	0	-0.005	-0.015	36.514	0.001	0.001	0.000	0.000	0.000	0.000
159	A	219	GLY	0	0.008	0.015	44.310	0.000	0.000	0.000	0.000	0.000	0.000
160	A	220	TYR	0	-0.063	-0.046	39.947	0.001	0.001	0.000	0.000	0.000	0.000
161	A	221	GLU	-1	-0.907	-0.938	45.607	0.006	0.006	0.000	0.000	0.000	0.000
162	A	222	LYS	1	0.864	0.901	46.073	0.003	0.003	0.000	0.000	0.000	0.000
163	A	223	GLU	-1	-0.852	-0.923	45.924	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	224	ASP	-1	-0.796	-0.892	43.045	0.000	0.000	0.000	0.000	0.000	0.000
165	A	225	ILE	0	-0.021	-0.001	41.514	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	226	ALA	0	0.011	0.005	41.091	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	227	GLU	-1	-0.908	-0.931	40.521	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	228	PHE	0	0.037	0.004	36.908	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	229	TYR	0	-0.068	-0.047	36.769	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	230	LYS	1	0.951	0.957	37.306	0.027	0.027	0.000	0.000	0.000	0.000
171	A	231	ARG	1	0.762	0.879	34.232	0.014	0.014	0.000	0.000	0.000	0.000
172	A	232	GLN	0	0.034	0.013	32.236	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	233	LEU	0	-0.015	0.010	32.631	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	234	LYS	1	0.796	0.880	33.277	0.062	0.062	0.000	0.000	0.000	0.000
175	A	235	LEU	0	-0.009	-0.003	29.754	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	236	THR	0	0.001	-0.014	28.818	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	237	GLN	0	-0.062	-0.017	28.521	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	238	GLU	-1	-0.815	-0.892	28.665	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	239	TYR	0	0.007	-0.029	24.622	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	240	THR	0	0.031	0.006	23.938	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	241	ASP	-1	-0.754	-0.881	24.237	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	242	HIS	0	-0.040	-0.010	21.217	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	243	CYS	0	-0.015	-0.011	20.201	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	244	VAL	0	0.016	0.009	20.120	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	245	LYS	1	0.840	0.939	21.798	0.209	0.209	0.000	0.000	0.000	0.000
186	A	246	TRP	0	0.049	-0.002	19.352	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	247	TYR	0	0.040	0.038	15.068	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	248	ASN	0	0.032	0.010	17.616	-0.072	-0.072	0.000	0.000	0.000	0.000
189	A	249	VAL	0	-0.022	-0.007	20.001	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	250	GLY	0	0.004	-0.002	16.109	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	251	LEU	0	-0.017	-0.007	15.807	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	252	ASP	-1	-0.839	-0.931	16.958	-0.403	-0.403	0.000	0.000	0.000	0.000
193	A	253	LYS	1	0.770	0.869	16.153	0.555	0.555	0.000	0.000	0.000	0.000
194	A	254	LEU	0	0.004	0.011	12.235	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	255	ARG	1	0.763	0.878	16.045	0.382	0.382	0.000	0.000	0.000	0.000
196	A	256	GLY	0	0.036	0.018	19.041	0.008	0.008	0.000	0.000	0.000	0.000
197	A	257	SER	0	-0.021	-0.014	19.915	0.011	0.011	0.000	0.000	0.000	0.000
198	A	258	SER	0	-0.037	-0.032	17.304	0.016	0.016	0.000	0.000	0.000	0.000
199	A	259	TYR	0	0.062	0.028	13.636	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	260	GLU	-1	-0.818	-0.909	13.338	-0.632	-0.632	0.000	0.000	0.000	0.000
201	A	261	SER	0	-0.019	-0.013	12.900	-0.111	-0.111	0.000	0.000	0.000	0.000
202	A	262	TRP	0	0.014	-0.010	14.314	-0.086	-0.086	0.000	0.000	0.000	0.000
203	A	263	VAL	0	-0.012	-0.006	9.650	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	264	ASN	0	0.024	0.018	8.970	-0.371	-0.371	0.000	0.000	0.000	0.000
205	A	265	PHE	0	-0.006	0.011	10.399	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	266	ASN	0	-0.020	-0.022	12.575	0.095	0.095	0.000	0.000	0.000	0.000
207	A	267	ARG	1	0.855	0.918	4.692	2.706	2.770	-0.001	-0.002	-0.061	0.000
208	A	268	TYR	0	0.014	0.005	9.176	0.008	0.008	0.000	0.000	0.000	0.000
209	A	269	ARG	1	0.835	0.896	10.329	0.646	0.646	0.000	0.000	0.000	0.000
210	A	270	ARG	1	0.805	0.899	7.962	1.463	1.463	0.000	0.000	0.000	0.000
211	A	271	GLU	-1	-0.763	-0.887	4.803	-3.183	-3.161	-0.001	-0.004	-0.017	0.000
212	A	272	MET	0	0.013	0.024	9.467	0.161	0.161	0.000	0.000	0.000	0.000
213	A	273	THR	0	-0.050	-0.047	12.470	0.136	0.136	0.000	0.000	0.000	0.000
214	A	274	LEU	0	-0.028	-0.012	10.464	0.063	0.063	0.000	0.000	0.000	0.000
215	A	275	THR	0	-0.033	-0.031	10.441	0.093	0.093	0.000	0.000	0.000	0.000
216	A	276	VAL	0	-0.020	-0.005	13.593	0.060	0.060	0.000	0.000	0.000	0.000
217	A	277	LEU	0	-0.061	-0.026	16.555	0.046	0.046	0.000	0.000	0.000	0.000
218	A	278	ASP	-1	-0.743	-0.852	16.842	-0.218	-0.218	0.000	0.000	0.000	0.000
219	A	279	LEU	0	-0.020	0.004	17.696	0.034	0.034	0.000	0.000	0.000	0.000
220	A	280	ILE	0	-0.019	-0.016	20.004	0.020	0.020	0.000	0.000	0.000	0.000
221	A	281	ALA	0	-0.032	-0.009	22.247	0.014	0.014	0.000	0.000	0.000	0.000
222	A	282	LEU	0	-0.011	-0.004	22.645	0.014	0.014	0.000	0.000	0.000	0.000
223	A	283	PHE	0	0.000	0.010	22.095	0.009	0.009	0.000	0.000	0.000	0.000
224	A	284	PRO	0	-0.002	-0.006	26.960	0.009	0.009	0.000	0.000	0.000	0.000
225	A	285	LEU	0	-0.043	-0.011	28.497	0.007	0.007	0.000	0.000	0.000	0.000
226	A	286	TYR	0	0.037	-0.001	24.113	0.009	0.009	0.000	0.000	0.000	0.000
227	A	287	ASP	-1	-0.758	-0.849	31.114	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	288	VAL	0	0.021	-0.002	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	289	ARG	1	0.857	0.924	36.718	0.008	0.008	0.000	0.000	0.000	0.000
230	A	290	LEU	0	-0.029	-0.006	36.414	0.000	0.000	0.000	0.000	0.000	0.000
231	A	291	TYR	0	-0.044	-0.051	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	292	PRO	0	-0.007	0.010	37.113	0.004	0.004	0.000	0.000	0.000	0.000
233	A	293	LYS	1	0.847	0.908	38.108	0.003	0.003	0.000	0.000	0.000	0.000
234	A	294	GLU	-1	-0.792	-0.875	34.578	0.033	0.033	0.000	0.000	0.000	0.000
235	A	295	VAL	0	-0.026	-0.013	31.750	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	296	LYS	1	0.809	0.901	31.754	0.016	0.016	0.000	0.000	0.000	0.000
237	A	297	THR	0	-0.008	-0.044	27.581	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	298	GLU	-1	-0.773	-0.876	26.347	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	299	LEU	0	0.004	0.012	20.661	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	300	THR	0	-0.006	-0.013	22.967	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	301	ARG	1	0.718	0.816	16.962	0.227	0.227	0.000	0.000	0.000	0.000
242	A	302	ASP	-1	-0.825	-0.889	20.427	-0.201	-0.201	0.000	0.000	0.000	0.000
243	A	303	VAL	0	-0.019	-0.008	14.853	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	304	LEU	0	-0.020	-0.005	15.193	0.053	0.053	0.000	0.000	0.000	0.000
245	A	305	THR	0	0.045	0.038	10.932	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	306	ASP	-1	-0.772	-0.871	7.521	-2.003	-2.003	0.000	0.000	0.000	0.000
247	A	307	PRO	0	-0.029	-0.022	10.617	0.148	0.148	0.000	0.000	0.000	0.000
248	A	308	ILE	0	-0.012	0.015	12.340	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	309	VAL	0	-0.017	-0.026	13.168	0.033	0.033	0.000	0.000	0.000	0.000
250	A	310	GLY	0	0.054	0.023	13.975	0.011	0.011	0.000	0.000	0.000	0.000
251	A	311	VAL	0	-0.040	-0.022	14.956	0.041	0.041	0.000	0.000	0.000	0.000
252	A	312	ASN	0	0.021	0.013	10.719	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	313	ASN	0	0.007	-0.001	12.819	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	314	LEU	0	0.065	0.039	15.616	0.065	0.065	0.000	0.000	0.000	0.000
255	A	315	ARG	1	0.929	0.957	18.436	0.279	0.279	0.000	0.000	0.000	0.000
256	A	316	GLY	0	0.058	0.041	19.920	0.028	0.028	0.000	0.000	0.000	0.000
257	A	317	TYR	0	-0.028	-0.021	21.700	0.016	0.016	0.000	0.000	0.000	0.000
258	A	318	GLY	0	0.041	0.027	18.734	0.015	0.015	0.000	0.000	0.000	0.000
259	A	319	THR	0	-0.032	-0.036	19.724	0.010	0.010	0.000	0.000	0.000	0.000
260	A	320	THR	0	0.037	0.008	19.661	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	321	PHE	0	0.053	0.036	17.236	0.019	0.019	0.000	0.000	0.000	0.000
262	A	322	SER	0	-0.007	-0.012	20.444	0.000	0.000	0.000	0.000	0.000	0.000
263	A	323	ASN	0	-0.019	-0.016	23.358	0.031	0.031	0.000	0.000	0.000	0.000
264	A	324	ILE	0	0.019	0.022	17.653	0.014	0.014	0.000	0.000	0.000	0.000
265	A	325	GLU	-1	-0.698	-0.814	19.756	-0.433	-0.433	0.000	0.000	0.000	0.000
266	A	326	ASN	0	-0.053	-0.031	21.745	0.023	0.023	0.000	0.000	0.000	0.000
267	A	327	TYR	0	-0.068	-0.016	24.170	0.032	0.032	0.000	0.000	0.000	0.000
268	A	328	ILE	0	0.026	0.017	19.631	0.018	0.018	0.000	0.000	0.000	0.000
269	A	329	ARG	1	0.764	0.848	23.090	0.182	0.182	0.000	0.000	0.000	0.000
270	A	330	LYS	1	0.851	0.916	23.979	0.208	0.208	0.000	0.000	0.000	0.000
271	A	331	PRO	0	0.023	0.008	26.104	0.009	0.009	0.000	0.000	0.000	0.000
272	A	332	HIS	1	0.793	0.877	24.598	0.172	0.172	0.000	0.000	0.000	0.000
273	A	333	LEU	0	0.027	0.017	29.366	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	334	PHE	0	-0.021	0.002	24.753	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	335	ASP	-1	-0.747	-0.832	27.213	-0.115	-0.115	0.000	0.000	0.000	0.000
276	A	336	TYR	0	0.029	0.011	26.635	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	337	LEU	0	0.016	0.011	23.692	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	338	HIS	0	-0.045	-0.020	26.518	0.008	0.008	0.000	0.000	0.000	0.000
279	A	339	ARG	1	0.873	0.904	29.157	0.047	0.047	0.000	0.000	0.000	0.000
280	A	340	ILE	0	-0.018	0.013	23.281	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	341	GLN	0	-0.012	-0.003	27.536	0.007	0.007	0.000	0.000	0.000	0.000
282	A	342	PHE	0	0.005	-0.009	22.815	-0.014	-0.014	0.000	0.000	0.000	0.000
283	A	343	HIS	0	-0.011	-0.017	27.780	0.007	0.007	0.000	0.000	0.000	0.000
284	A	344	THR	0	0.034	0.018	27.576	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	345	ARG	1	0.856	0.924	28.350	0.097	0.097	0.000	0.000	0.000	0.000
286	A	346	PHE	0	0.027	0.023	28.777	0.001	0.001	0.000	0.000	0.000	0.000
287	A	347	GLN	0	-0.048	-0.025	26.394	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	348	PRO	0	0.008	0.008	29.308	0.009	0.009	0.000	0.000	0.000	0.000
289	A	349	GLY	0	0.053	0.015	29.685	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	350	TYR	0	-0.048	-0.023	30.554	0.000	0.000	0.000	0.000	0.000	0.000
291	A	351	TYR	0	0.018	-0.003	31.704	0.001	0.001	0.000	0.000	0.000	0.000
292	A	352	GLY	0	0.021	0.031	33.538	0.008	0.008	0.000	0.000	0.000	0.000
293	A	353	ASN	0	-0.072	-0.042	31.506	0.004	0.004	0.000	0.000	0.000	0.000
294	A	354	ASP	-1	-0.772	-0.877	27.762	-0.032	-0.032	0.000	0.000	0.000	0.000
295	A	355	SER	0	-0.035	-0.041	27.680	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	356	PHE	0	-0.055	-0.014	23.399	0.011	0.011	0.000	0.000	0.000	0.000
297	A	357	ASN	0	-0.005	0.012	27.006	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	358	TYR	0	-0.033	-0.008	23.394	0.003	0.003	0.000	0.000	0.000	0.000
299	A	359	TRP	0	0.046	0.012	19.428	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	360	SER	0	-0.005	-0.020	23.840	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	361	GLY	0	0.043	0.017	26.117	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	362	ASN	0	-0.030	-0.016	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	363	TYR	0	-0.001	0.013	27.295	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	364	VAL	0	0.015	0.012	25.323	0.003	0.003	0.000	0.000	0.000	0.000
305	A	365	SER	0	-0.012	0.003	28.334	0.002	0.002	0.000	0.000	0.000	0.000
306	A	366	THR	0	0.005	-0.012	26.992	0.005	0.005	0.000	0.000	0.000	0.000
307	A	367	ARG	1	0.812	0.888	29.889	0.042	0.042	0.000	0.000	0.000	0.000
308	A	368	PRO	0	0.071	0.035	31.163	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	369	SER	0	0.008	-0.016	32.724	0.009	0.009	0.000	0.000	0.000	0.000
310	A	370	ILE	0	0.003	0.025	33.525	0.002	0.002	0.000	0.000	0.000	0.000
311	A	371	GLY	0	0.027	-0.013	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	372	SER	0	-0.104	-0.049	38.442	0.001	0.001	0.000	0.000	0.000	0.000
313	A	373	ASN	0	0.013	0.002	37.967	0.001	0.001	0.000	0.000	0.000	0.000
314	A	374	ASP	-1	-0.861	-0.896	38.698	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	375	ILE	0	-0.021	-0.022	33.847	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	376	ILE	0	0.014	0.018	32.096	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	377	THR	0	-0.014	-0.015	31.920	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	378	SER	0	-0.029	-0.011	29.212	0.000	0.000	0.000	0.000	0.000	0.000
319	A	379	PRO	0	0.026	-0.002	30.438	0.008	0.008	0.000	0.000	0.000	0.000
320	A	380	PHE	0	-0.001	0.010	30.360	0.001	0.001	0.000	0.000	0.000	0.000
321	A	381	TYR	0	0.059	0.043	25.782	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	382	GLY	0	0.068	0.037	26.618	0.010	0.010	0.000	0.000	0.000	0.000
323	A	383	ASN	0	-0.025	-0.041	27.189	0.017	0.017	0.000	0.000	0.000	0.000
324	A	384	LYS	1	0.847	0.957	29.892	0.093	0.093	0.000	0.000	0.000	0.000
325	A	385	SER	0	0.025	-0.009	31.857	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	386	SER	0	-0.068	-0.038	32.773	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	387	GLU	-1	-0.773	-0.849	31.211	-0.031	-0.031	0.000	0.000	0.000	0.000
328	A	388	PRO	0	-0.009	-0.001	34.091	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	389	VAL	0	-0.032	-0.002	32.060	0.000	0.000	0.000	0.000	0.000	0.000
330	A	390	GLN	0	-0.010	-0.009	28.311	0.010	0.010	0.000	0.000	0.000	0.000
331	A	391	ASN	0	-0.002	-0.012	30.306	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	392	LEU	0	0.024	0.034	25.382	0.007	0.007	0.000	0.000	0.000	0.000
333	A	393	GLU	-1	-0.787	-0.892	29.257	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	394	PHE	0	0.031	0.006	24.770	0.005	0.005	0.000	0.000	0.000	0.000
335	A	395	ASN	0	-0.029	-0.011	29.112	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	396	GLY	0	0.023	0.014	30.702	0.003	0.003	0.000	0.000	0.000	0.000
337	A	397	GLU	-1	-0.853	-0.889	27.216	0.055	0.055	0.000	0.000	0.000	0.000
338	A	398	LYS	1	0.860	0.907	24.276	-0.037	-0.037	0.000	0.000	0.000	0.000
339	A	399	VAL	0	-0.021	-0.016	19.922	0.018	0.018	0.000	0.000	0.000	0.000
340	A	400	TYR	0	0.020	0.011	18.321	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	401	ARG	1	0.841	0.901	13.625	-0.415	-0.415	0.000	0.000	0.000	0.000
342	A	402	ALA	0	-0.010	-0.006	15.312	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	403	VAL	0	0.004	0.018	13.855	0.013	0.013	0.000	0.000	0.000	0.000
344	A	404	ALA	0	-0.006	-0.007	14.465	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	405	ASN	0	-0.009	-0.009	15.180	0.055	0.055	0.000	0.000	0.000	0.000
346	A	406	THR	0	0.002	0.018	15.562	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	407	ASN	0	-0.027	-0.006	18.168	0.028	0.028	0.000	0.000	0.000	0.000
348	A	408	LEU	0	-0.016	-0.029	18.380	-0.038	-0.038	0.000	0.000	0.000	0.000
349	A	409	ALA	0	0.024	0.033	21.978	0.020	0.020	0.000	0.000	0.000	0.000
350	A	410	VAL	0	-0.012	-0.021	23.536	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	411	TRP	0	-0.007	-0.007	26.146	0.011	0.011	0.000	0.000	0.000	0.000
352	A	412	PRO	0	-0.008	-0.010	28.755	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	413	SER	0	-0.023	0.000	29.857	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	414	ALA	0	-0.055	-0.023	26.954	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	415	VAL	0	0.012	0.010	21.267	0.012	0.012	0.000	0.000	0.000	0.000
356	A	416	TYR	0	0.007	0.018	24.125	-0.022	-0.022	0.000	0.000	0.000	0.000
357	A	417	SER	0	-0.013	-0.011	19.350	0.006	0.006	0.000	0.000	0.000	0.000
358	A	418	GLY	0	0.027	0.009	20.231	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	419	VAL	0	0.038	0.026	17.443	0.018	0.018	0.000	0.000	0.000	0.000
360	A	420	THR	0	-0.060	-0.058	19.773	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	421	LYS	1	0.879	0.944	20.398	-0.094	-0.094	0.000	0.000	0.000	0.000
362	A	422	VAL	0	-0.031	-0.016	18.020	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	423	GLU	-1	-0.915	-0.956	19.007	0.157	0.157	0.000	0.000	0.000	0.000
364	A	424	PHE	0	-0.003	-0.009	18.771	0.010	0.010	0.000	0.000	0.000	0.000
365	A	425	SER	0	0.011	-0.004	19.565	0.024	0.024	0.000	0.000	0.000	0.000
366	A	426	GLN	0	-0.064	-0.037	21.001	-0.023	-0.023	0.000	0.000	0.000	0.000
367	A	427	TYR	0	-0.004	-0.040	23.724	0.020	0.020	0.000	0.000	0.000	0.000
368	A	428	ASN	0	0.035	0.022	26.106	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	429	ASP	-1	-0.788	-0.887	28.986	0.039	0.039	0.000	0.000	0.000	0.000
370	A	430	GLN	0	-0.115	-0.058	30.703	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	431	THR	0	-0.102	-0.087	33.235	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	432	ASP	-1	-0.893	-0.900	30.779	0.098	0.098	0.000	0.000	0.000	0.000
373	A	433	GLU	-1	-0.892	-0.899	30.398	0.085	0.085	0.000	0.000	0.000	0.000
374	A	434	ALA	0	0.003	-0.006	25.057	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	435	SER	0	-0.025	-0.014	25.911	0.000	0.000	0.000	0.000	0.000	0.000
376	A	436	THR	0	0.012	-0.009	22.396	0.005	0.005	0.000	0.000	0.000	0.000
377	A	437	GLN	0	-0.052	-0.028	23.981	-0.015	-0.015	0.000	0.000	0.000	0.000
378	A	438	THR	0	-0.033	-0.026	23.191	0.006	0.006	0.000	0.000	0.000	0.000
379	A	439	TYR	0	0.003	0.004	22.651	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	440	ASP	-1	-0.807	-0.913	23.764	0.069	0.069	0.000	0.000	0.000	0.000
381	A	441	SER	0	-0.008	-0.008	25.188	0.002	0.002	0.000	0.000	0.000	0.000
382	A	442	LYS	1	0.861	0.917	26.999	-0.043	-0.043	0.000	0.000	0.000	0.000
383	A	443	ARG	1	0.843	0.904	28.237	0.024	0.024	0.000	0.000	0.000	0.000
384	A	444	ASN	0	-0.015	-0.019	25.929	0.004	0.004	0.000	0.000	0.000	0.000
385	A	445	VAL	0	0.079	0.042	22.058	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	446	GLY	0	0.046	0.057	20.930	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	447	ALA	0	0.024	0.015	16.871	0.013	0.013	0.000	0.000	0.000	0.000
388	A	448	VAL	0	0.009	-0.003	14.669	-0.046	-0.046	0.000	0.000	0.000	0.000
389	A	449	SER	0	-0.050	-0.046	12.096	0.047	0.047	0.000	0.000	0.000	0.000
390	A	450	TRP	0	-0.026	-0.004	10.060	0.032	0.032	0.000	0.000	0.000	0.000
391	A	451	ASP	-1	-0.741	-0.871	9.645	0.534	0.534	0.000	0.000	0.000	0.000
392	A	452	SER	0	0.061	0.034	9.355	-0.031	-0.031	0.000	0.000	0.000	0.000
393	A	453	ILE	0	0.005	0.000	10.447	-0.108	-0.108	0.000	0.000	0.000	0.000
394	A	454	ASP	-1	-0.828	-0.891	5.051	3.958	4.079	-0.001	-0.003	-0.117	0.000
395	A	455	GLN	0	-0.044	-0.027	5.477	-0.545	-0.545	0.000	0.000	0.000	0.000
396	A	456	LEU	0	-0.049	-0.026	7.620	-0.180	-0.180	0.000	0.000	0.000	0.000
397	A	457	PRO	0	0.011	0.020	8.831	0.082	0.082	0.000	0.000	0.000	0.000
398	A	458	PRO	0	0.001	0.009	11.494	-0.102	-0.102	0.000	0.000	0.000	0.000
399	A	459	GLU	-1	-0.838	-0.920	14.818	0.068	0.068	0.000	0.000	0.000	0.000
400	A	460	THR	0	0.001	0.018	17.567	0.010	0.010	0.000	0.000	0.000	0.000
401	A	461	THR	0	-0.015	-0.013	14.682	0.027	0.027	0.000	0.000	0.000	0.000
402	A	462	ASP	-1	-0.915	-0.956	17.784	0.347	0.347	0.000	0.000	0.000	0.000
403	A	463	GLU	-1	-0.803	-0.892	21.171	0.151	0.151	0.000	0.000	0.000	0.000
404	A	464	PRO	0	-0.015	0.008	20.943	0.033	0.033	0.000	0.000	0.000	0.000
405	A	465	LEU	0	0.024	0.002	15.167	-0.020	-0.020	0.000	0.000	0.000	0.000
406	A	466	GLU	-1	-0.855	-0.929	19.607	0.190	0.190	0.000	0.000	0.000	0.000
407	A	467	LYS	1	0.815	0.904	22.524	-0.184	-0.184	0.000	0.000	0.000	0.000
408	A	468	GLY	0	0.034	0.020	19.675	-0.018	-0.018	0.000	0.000	0.000	0.000
409	A	469	TYR	0	-0.054	-0.037	17.149	0.005	0.005	0.000	0.000	0.000	0.000
410	A	470	SER	0	0.051	0.021	14.479	-0.044	-0.044	0.000	0.000	0.000	0.000
411	A	471	HIS	0	-0.024	-0.010	15.243	-0.095	-0.095	0.000	0.000	0.000	0.000
412	A	472	GLN	0	0.068	0.043	17.681	0.050	0.050	0.000	0.000	0.000	0.000
413	A	473	LEU	0	-0.059	-0.020	18.517	-0.036	-0.036	0.000	0.000	0.000	0.000
414	A	474	ASN	0	-0.066	-0.023	20.223	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	475	TYR	0	0.007	-0.030	21.287	0.013	0.013	0.000	0.000	0.000	0.000
416	A	476	VAL	0	0.012	0.007	20.686	-0.015	-0.015	0.000	0.000	0.000	0.000
417	A	477	MET	0	-0.024	0.003	20.960	0.008	0.008	0.000	0.000	0.000	0.000
418	A	478	CYS	0	-0.035	-0.001	20.998	-0.026	-0.026	0.000	0.000	0.000	0.000
419	A	479	PHE	0	0.032	0.015	20.087	0.011	0.011	0.000	0.000	0.000	0.000
420	A	480	LEU	0	-0.005	-0.007	22.797	0.016	0.016	0.000	0.000	0.000	0.000
421	A	481	MET	0	-0.057	0.015	19.538	-0.019	-0.019	0.000	0.000	0.000	0.000
422	A	482	GLN	0	-0.017	-0.019	23.536	0.039	0.039	0.000	0.000	0.000	0.000
423	A	483	GLY	0	-0.008	-0.016	25.878	0.003	0.003	0.000	0.000	0.000	0.000
424	A	484	SER	0	-0.012	-0.012	28.188	0.009	0.009	0.000	0.000	0.000	0.000
425	A	485	ARG	1	0.843	0.939	23.449	0.185	0.185	0.000	0.000	0.000	0.000
426	A	486	GLY	0	0.086	0.028	23.679	0.009	0.009	0.000	0.000	0.000	0.000
427	A	487	THR	0	-0.041	-0.039	22.324	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	488	ILE	0	-0.016	-0.004	17.007	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	489	PRO	0	-0.009	0.005	18.089	-0.010	-0.010	0.000	0.000	0.000	0.000
430	A	490	VAL	0	0.002	0.005	16.091	-0.048	-0.048	0.000	0.000	0.000	0.000
431	A	491	LEU	0	-0.012	0.000	15.279	0.054	0.054	0.000	0.000	0.000	0.000
432	A	492	THR	0	-0.010	-0.013	16.430	-0.056	-0.056	0.000	0.000	0.000	0.000
433	A	493	TRP	0	0.031	0.002	14.639	0.067	0.067	0.000	0.000	0.000	0.000
434	A	494	THR	0	0.012	0.006	18.401	-0.030	-0.030	0.000	0.000	0.000	0.000
435	A	495	HIS	0	0.062	0.054	18.300	0.004	0.004	0.000	0.000	0.000	0.000
436	A	496	LYS	1	0.811	0.896	20.244	-0.107	-0.107	0.000	0.000	0.000	0.000
437	A	497	SER	0	-0.023	-0.026	22.133	0.004	0.004	0.000	0.000	0.000	0.000
438	A	498	VAL	0	-0.068	-0.025	24.559	0.002	0.002	0.000	0.000	0.000	0.000
439	A	499	ASP	-1	-0.747	-0.845	26.832	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	500	PHE	0	-0.035	-0.014	30.235	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	501	PHE	0	0.038	0.000	31.661	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	502	ASN	0	-0.048	-0.014	33.904	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	503	MET	0	0.030	0.013	35.203	0.001	0.001	0.000	0.000	0.000	0.000
444	A	504	ILE	0	-0.040	-0.019	36.382	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	505	ASP	-1	-0.776	-0.880	36.868	0.016	0.016	0.000	0.000	0.000	0.000
446	A	506	SER	0	-0.056	-0.055	38.998	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	507	LYS	1	0.745	0.853	40.447	-0.012	-0.012	0.000	0.000	0.000	0.000
448	A	508	LYS	1	0.895	0.948	33.852	-0.029	-0.029	0.000	0.000	0.000	0.000
449	A	509	ILE	0	-0.030	-0.015	36.502	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	510	THR	0	0.011	0.003	34.938	0.002	0.002	0.000	0.000	0.000	0.000
451	A	511	GLN	0	-0.011	-0.007	30.884	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	512	LEU	0	0.017	0.000	33.075	0.003	0.003	0.000	0.000	0.000	0.000
453	A	513	PRO	0	0.039	0.019	28.971	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	514	LEU	0	0.011	0.004	31.774	0.004	0.004	0.000	0.000	0.000	0.000
455	A	515	VAL	0	-0.006	-0.001	28.420	0.003	0.003	0.000	0.000	0.000	0.000
456	A	516	LYS	1	0.771	0.882	29.439	0.050	0.050	0.000	0.000	0.000	0.000
457	A	517	ALA	0	-0.013	0.009	32.864	0.009	0.009	0.000	0.000	0.000	0.000
458	A	518	TYR	0	-0.039	-0.029	34.846	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	519	LYS	1	0.936	0.964	37.144	0.050	0.050	0.000	0.000	0.000	0.000
460	A	520	LEU	0	0.017	0.023	35.622	0.000	0.000	0.000	0.000	0.000	0.000
461	A	521	GLN	0	-0.064	-0.042	40.074	0.002	0.002	0.000	0.000	0.000	0.000
462	A	522	SER	0	0.010	-0.019	42.946	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	523	GLY	0	0.057	0.040	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	524	ALA	0	-0.050	-0.013	39.412	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	525	SER	0	-0.018	-0.009	35.634	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	526	VAL	0	-0.016	0.002	30.025	0.001	0.001	0.000	0.000	0.000	0.000
467	A	527	VAL	0	-0.035	-0.021	30.605	-0.006	-0.006	0.000	0.000	0.000	0.000
468	A	528	ALA	0	0.014	0.001	25.685	0.001	0.001	0.000	0.000	0.000	0.000
469	A	529	GLY	0	0.015	0.020	26.569	0.007	0.007	0.000	0.000	0.000	0.000
470	A	530	PRO	0	-0.004	0.007	25.589	-0.025	-0.025	0.000	0.000	0.000	0.000
471	A	531	ARG	1	0.828	0.885	20.846	0.268	0.268	0.000	0.000	0.000	0.000
472	A	532	PHE	0	0.060	0.028	22.127	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	533	THR	0	-0.021	-0.010	24.386	0.010	0.010	0.000	0.000	0.000	0.000
474	A	534	GLY	0	0.073	0.041	22.655	0.017	0.017	0.000	0.000	0.000	0.000
475	A	535	GLY	0	-0.010	-0.007	23.550	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	536	ASP	-1	-0.828	-0.900	25.107	-0.220	-0.220	0.000	0.000	0.000	0.000
477	A	537	ILE	0	-0.007	-0.001	27.289	0.013	0.013	0.000	0.000	0.000	0.000
478	A	538	ILE	0	0.003	0.000	31.018	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	539	GLN	0	0.010	0.012	34.587	0.001	0.001	0.000	0.000	0.000	0.000
480	A	540	CYS	0	-0.023	-0.017	36.563	0.005	0.005	0.000	0.000	0.000	0.000
481	A	541	THR	0	0.029	-0.002	40.162	-0.003	-0.003	0.000	0.000	0.000	0.000
482	A	542	GLU	-1	-0.935	-0.958	42.784	-0.072	-0.072	0.000	0.000	0.000	0.000
483	A	543	ASN	0	-0.047	-0.031	45.890	0.001	0.001	0.000	0.000	0.000	0.000
484	A	544	GLY	0	0.056	0.025	47.717	0.002	0.002	0.000	0.000	0.000	0.000
485	A	545	SER	0	-0.029	-0.026	46.114	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	546	ALA	0	-0.015	0.008	41.201	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	547	ALA	0	0.044	0.005	38.802	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	548	THR	0	-0.051	-0.024	40.521	0.006	0.006	0.000	0.000	0.000	0.000
489	A	549	ILE	0	0.019	0.001	35.782	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	550	TYR	0	0.011	0.021	38.997	0.003	0.003	0.000	0.000	0.000	0.000
491	A	551	VAL	0	-0.003	0.003	38.432	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	552	THR	0	0.009	-0.009	38.654	0.002	0.002	0.000	0.000	0.000	0.000
493	A	553	PRO	0	0.016	-0.001	40.263	0.001	0.001	0.000	0.000	0.000	0.000
494	A	554	ASP	-1	-0.731	-0.831	39.905	0.010	0.010	0.000	0.000	0.000	0.000
495	A	555	VAL	0	-0.062	-0.015	41.609	0.004	0.004	0.000	0.000	0.000	0.000
496	A	556	SER	0	0.008	-0.007	45.349	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	557	TYR	0	-0.018	-0.014	47.435	0.000	0.000	0.000	0.000	0.000	0.000
498	A	558	SER	0	0.047	0.029	49.652	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	559	GLN	0	-0.041	-0.011	45.587	0.003	0.003	0.000	0.000	0.000	0.000
500	A	560	LYS	1	0.854	0.908	48.495	0.004	0.004	0.000	0.000	0.000	0.000
501	A	561	TYR	0	0.023	0.011	42.445	0.002	0.002	0.000	0.000	0.000	0.000
502	A	562	ARG	1	0.845	0.921	45.249	0.020	0.020	0.000	0.000	0.000	0.000
503	A	563	ALA	0	0.042	0.020	42.639	0.000	0.000	0.000	0.000	0.000	0.000
504	A	564	ARG	1	0.808	0.901	38.072	0.032	0.032	0.000	0.000	0.000	0.000
505	A	565	ILE	0	-0.032	-0.006	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	566	HIS	0	-0.032	-0.015	31.403	0.002	0.002	0.000	0.000	0.000	0.000
507	A	567	TYR	0	-0.055	-0.061	35.553	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	568	ALA	0	0.071	0.041	35.801	0.000	0.000	0.000	0.000	0.000	0.000
509	A	569	SER	0	0.001	-0.029	37.758	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	570	THR	0	-0.006	-0.020	40.725	0.000	0.000	0.000	0.000	0.000	0.000
511	A	571	SER	0	-0.029	-0.018	42.804	0.001	0.001	0.000	0.000	0.000	0.000
512	A	572	GLN	0	0.000	0.009	45.345	0.000	0.000	0.000	0.000	0.000	0.000
513	A	573	ILE	0	-0.046	-0.013	43.057	0.000	0.000	0.000	0.000	0.000	0.000
514	A	574	THR	0	0.014	0.000	47.636	0.002	0.002	0.000	0.000	0.000	0.000
515	A	575	PHE	0	-0.004	0.009	41.016	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	576	THR	0	-0.015	-0.023	46.542	0.004	0.004	0.000	0.000	0.000	0.000
517	A	577	LEU	0	-0.010	0.006	43.648	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	578	SER	0	0.020	-0.002	46.990	0.003	0.003	0.000	0.000	0.000	0.000
519	A	579	LEU	0	0.024	0.017	45.711	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	580	ASP	-1	-0.778	-0.879	47.675	-0.022	-0.022	0.000	0.000	0.000	0.000
521	A	581	GLY	0	0.002	0.008	49.324	0.001	0.001	0.000	0.000	0.000	0.000
522	A	582	ALA	0	-0.005	-0.001	51.617	0.000	0.000	0.000	0.000	0.000	0.000
523	A	583	PRO	0	-0.025	-0.021	51.365	0.000	0.000	0.000	0.000	0.000	0.000
524	A	584	PHE	0	-0.027	-0.004	46.047	0.002	0.002	0.000	0.000	0.000	0.000
525	A	585	ASN	0	-0.043	-0.031	48.405	0.001	0.001	0.000	0.000	0.000	0.000
526	A	586	GLN	0	-0.031	-0.020	49.775	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	587	TYR	0	-0.023	-0.001	47.724	0.004	0.004	0.000	0.000	0.000	0.000
528	A	588	TYR	0	0.020	0.007	49.156	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	589	PHE	0	-0.010	-0.010	43.708	0.001	0.001	0.000	0.000	0.000	0.000
530	A	590	ASP	-1	-0.852	-0.919	44.162	-0.051	-0.051	0.000	0.000	0.000	0.000
531	A	591	LYS	1	0.830	0.934	43.813	0.070	0.070	0.000	0.000	0.000	0.000
532	A	592	THR	0	-0.029	-0.031	38.207	0.002	0.002	0.000	0.000	0.000	0.000
533	A	593	ILE	0	-0.002	0.017	36.643	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	594	ASN	0	-0.054	-0.049	40.040	0.012	0.012	0.000	0.000	0.000	0.000
535	A	595	LYS	1	0.826	0.891	40.326	0.072	0.072	0.000	0.000	0.000	0.000
536	A	596	GLY	0	-0.012	-0.016	38.732	0.001	0.001	0.000	0.000	0.000	0.000
537	A	597	ASP	-1	-0.818	-0.876	36.676	-0.108	-0.108	0.000	0.000	0.000	0.000
538	A	598	THR	0	-0.027	-0.013	31.132	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	599	LEU	0	-0.030	-0.020	30.885	0.004	0.004	0.000	0.000	0.000	0.000
540	A	600	THR	0	-0.011	-0.003	29.525	-0.011	-0.011	0.000	0.000	0.000	0.000
541	A	601	TYR	0	0.049	0.008	28.899	0.008	0.008	0.000	0.000	0.000	0.000
542	A	602	ASN	0	0.013	-0.012	30.995	0.011	0.011	0.000	0.000	0.000	0.000
543	A	603	SER	0	-0.045	0.005	33.649	0.002	0.002	0.000	0.000	0.000	0.000
544	A	604	PHE	0	-0.024	-0.009	31.820	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	605	ASN	0	0.004	0.006	35.687	0.006	0.006	0.000	0.000	0.000	0.000
546	A	606	LEU	0	0.003	0.003	35.798	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	607	ALA	0	0.027	0.035	38.747	0.005	0.005	0.000	0.000	0.000	0.000
548	A	608	SER	0	-0.004	-0.027	41.972	0.001	0.001	0.000	0.000	0.000	0.000
549	A	609	PHE	0	0.022	0.015	43.101	0.000	0.000	0.000	0.000	0.000	0.000
550	A	610	SER	0	0.005	0.010	47.139	0.002	0.002	0.000	0.000	0.000	0.000
551	A	611	THR	0	-0.010	0.000	50.561	0.002	0.002	0.000	0.000	0.000	0.000
552	A	612	PRO	0	-0.004	-0.011	49.783	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	613	PHE	0	-0.027	-0.004	44.543	0.000	0.000	0.000	0.000	0.000	0.000
554	A	614	GLU	-1	-0.803	-0.894	49.226	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	615	LEU	0	0.024	0.018	43.400	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	616	SER	0	-0.029	-0.011	47.593	0.001	0.001	0.000	0.000	0.000	0.000
557	A	617	GLY	0	-0.014	-0.011	48.320	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	618	ASN	0	-0.069	-0.039	43.278	0.002	0.002	0.000	0.000	0.000	0.000
559	A	619	ASN	0	-0.023	-0.020	43.068	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	620	LEU	0	0.029	0.032	40.988	0.000	0.000	0.000	0.000	0.000	0.000
561	A	621	GLN	0	-0.020	-0.002	42.868	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	622	ILE	0	0.011	0.009	40.180	0.003	0.003	0.000	0.000	0.000	0.000
563	A	623	GLY	0	0.036	0.007	43.711	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	624	VAL	0	-0.008	-0.002	42.716	0.001	0.001	0.000	0.000	0.000	0.000
565	A	625	THR	0	-0.014	-0.005	46.124	0.001	0.001	0.000	0.000	0.000	0.000
566	A	626	GLY	0	0.067	0.035	48.685	0.000	0.000	0.000	0.000	0.000	0.000
567	A	627	LEU	0	-0.032	0.008	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	628	SER	0	-0.026	-0.032	48.126	0.003	0.003	0.000	0.000	0.000	0.000
569	A	629	ALA	0	0.047	0.008	47.849	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	630	GLY	0	0.041	0.021	44.663	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	631	ASP	-1	-0.836	-0.866	44.088	-0.075	-0.075	0.000	0.000	0.000	0.000
572	A	632	LYS	1	0.868	0.919	36.692	0.117	0.117	0.000	0.000	0.000	0.000
573	A	633	VAL	0	0.007	0.018	39.623	0.002	0.002	0.000	0.000	0.000	0.000
574	A	634	TYR	0	0.020	0.010	34.295	-0.006	-0.006	0.000	0.000	0.000	0.000
575	A	635	ILE	0	0.027	0.003	35.556	0.005	0.005	0.000	0.000	0.000	0.000
576	A	636	ASP	-1	-0.776	-0.862	29.987	-0.111	-0.111	0.000	0.000	0.000	0.000
577	A	637	LYS	1	0.838	0.908	28.074	0.100	0.100	0.000	0.000	0.000	0.000
578	A	638	ILE	0	-0.004	0.012	34.158	0.002	0.002	0.000	0.000	0.000	0.000
579	A	639	GLU	-1	-0.766	-0.868	35.133	-0.042	-0.042	0.000	0.000	0.000	0.000
580	A	640	PHE	0	0.001	0.003	37.956	0.001	0.001	0.000	0.000	0.000	0.000
581	A	641	ILE	0	0.037	0.012	39.661	0.002	0.002	0.000	0.000	0.000	0.000
582	A	642	PRO	0	0.023	0.034	41.509	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	643	VAL	0	-0.067	-0.042	44.516	0.001	0.001	0.000	0.000	0.000	0.000
584	A	644	ASN	0	0.027	0.014	47.926	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:61:THR)