FMO DATABASE

FMODB ID: JLV29

Calculation Name: 4TNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TNM

Chain ID: A

ChEMBL ID:

UniProt ID: O04294

Base Structure: X-ray

Registration Date: 2023-06-22

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	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6587656.53951
FMO2-HF: Nuclear repulsion	6425096.294269
FMO2-HF: Total energy	-162560.245241
FMO2-MP2: Total energy	-163031.510024

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:78:PRO)

Summations of interaction energy for fragment #1(A:78:PRO)

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.
-1.696	1.637	-0.021	-1.435	-1.877	-0.002

Interaction energy analysis for fragmet #1(A:78:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.022

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	80	MET	0	-0.020	0.011	3.314	-2.355	0.597	-0.019	-1.383	-1.549	-0.002
4	A	81	VAL	0	0.063	0.026	4.797	0.236	0.287	-0.001	-0.010	-0.041	0.000
5	A	82	ALA	0	0.010	0.005	8.565	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	83	GLY	0	0.010	0.015	10.521	0.008	0.008	0.000	0.000	0.000	0.000
7	A	84	ILE	0	-0.021	-0.035	11.915	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	85	TRP	0	-0.008	-0.024	15.367	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	86	SER	0	0.007	-0.019	18.201	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	87	GLU	-1	-0.882	-0.944	15.215	0.053	0.053	0.000	0.000	0.000	0.000
11	A	88	ASP	-1	-0.924	-0.942	15.573	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	89	SER	0	0.008	0.010	15.062	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	90	ASN	0	-0.071	-0.048	17.061	0.021	0.021	0.000	0.000	0.000	0.000
14	A	91	SER	0	-0.055	-0.036	20.035	0.013	0.013	0.000	0.000	0.000	0.000
15	A	92	GLN	0	0.056	0.028	16.661	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	93	LEU	0	-0.017	-0.009	15.774	0.002	0.002	0.000	0.000	0.000	0.000
17	A	94	GLU	-1	-0.867	-0.908	15.000	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	95	ALA	0	0.025	0.010	11.771	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	96	THR	0	-0.014	-0.017	11.619	0.004	0.004	0.000	0.000	0.000	0.000
20	A	97	ASN	0	-0.013	-0.004	13.494	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	98	LEU	0	0.000	0.005	8.469	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	99	LEU	0	0.007	0.005	8.776	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	100	ARG	1	0.890	0.944	9.606	0.097	0.097	0.000	0.000	0.000	0.000
24	A	101	LYS	1	0.849	0.915	9.703	0.226	0.226	0.000	0.000	0.000	0.000
25	A	102	LEU	0	-0.010	-0.020	3.981	-0.291	-0.057	0.000	-0.029	-0.205	0.000
26	A	103	LEU	0	-0.013	0.001	6.998	0.018	0.018	0.000	0.000	0.000	0.000
27	A	104	SER	0	-0.049	-0.017	9.570	0.013	0.013	0.000	0.000	0.000	0.000
28	A	105	ILE	0	-0.060	-0.021	5.479	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	106	GLU	-1	-0.882	-0.929	9.631	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	107	GLN	0	-0.044	-0.031	10.696	0.063	0.063	0.000	0.000	0.000	0.000
31	A	108	ASN	0	-0.060	-0.037	8.535	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	109	PRO	0	0.051	0.032	7.664	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	110	PRO	0	-0.023	0.009	4.130	0.005	0.101	-0.001	-0.013	-0.082	0.000
34	A	111	ILE	0	0.048	0.012	7.152	0.130	0.130	0.000	0.000	0.000	0.000
35	A	112	ASN	0	0.053	0.025	10.449	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	113	GLU	-1	-0.878	-0.952	6.601	1.012	1.012	0.000	0.000	0.000	0.000
37	A	114	VAL	0	-0.014	-0.009	8.580	0.038	0.038	0.000	0.000	0.000	0.000
38	A	115	VAL	0	-0.029	-0.016	10.684	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	116	GLN	0	-0.062	-0.018	11.519	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	117	SER	0	-0.072	-0.028	10.546	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	118	GLY	0	0.039	0.034	12.680	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	119	VAL	0	-0.025	-0.024	12.365	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	120	VAL	0	0.060	0.022	15.428	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	121	PRO	0	0.072	0.024	17.274	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	122	ARG	1	0.809	0.938	17.568	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	123	VAL	0	0.031	0.009	15.318	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	124	VAL	0	0.050	0.022	18.664	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	125	LYS	1	0.910	0.954	21.951	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	126	PHE	0	-0.034	-0.023	17.076	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	127	LEU	0	0.044	0.039	21.632	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	128	SER	0	-0.014	0.001	24.203	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	129	ARG	1	0.760	0.841	24.579	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	130	ASP	-1	-0.808	-0.900	27.107	0.014	0.014	0.000	0.000	0.000	0.000
54	A	131	ASP	-1	-0.846	-0.882	28.895	0.007	0.007	0.000	0.000	0.000	0.000
55	A	132	PHE	0	-0.031	-0.014	22.310	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	133	PRO	0	0.110	0.039	24.970	0.002	0.002	0.000	0.000	0.000	0.000
57	A	134	LYS	1	0.871	0.939	20.367	0.047	0.047	0.000	0.000	0.000	0.000
58	A	135	LEU	0	-0.020	-0.001	18.930	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	136	GLN	0	-0.027	-0.017	20.445	0.002	0.002	0.000	0.000	0.000	0.000
60	A	137	PHE	0	0.010	0.003	20.012	0.005	0.005	0.000	0.000	0.000	0.000
61	A	138	GLU	-1	-0.788	-0.893	16.594	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	139	ALA	0	-0.021	-0.007	16.763	0.008	0.008	0.000	0.000	0.000	0.000
63	A	140	ALA	0	0.058	0.017	18.143	0.014	0.014	0.000	0.000	0.000	0.000
64	A	141	TRP	0	-0.003	0.016	17.060	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	142	ALA	0	-0.011	-0.017	13.897	0.002	0.002	0.000	0.000	0.000	0.000
66	A	143	LEU	0	-0.003	-0.005	14.842	0.027	0.027	0.000	0.000	0.000	0.000
67	A	144	THR	0	0.014	0.000	17.538	0.005	0.005	0.000	0.000	0.000	0.000
68	A	145	ASN	0	-0.025	-0.022	13.165	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	146	ILE	0	-0.036	-0.013	13.171	0.010	0.010	0.000	0.000	0.000	0.000
70	A	147	ALA	0	-0.001	0.003	15.565	0.006	0.006	0.000	0.000	0.000	0.000
71	A	148	SER	0	-0.045	-0.004	16.695	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	149	GLY	0	0.008	0.007	17.110	0.016	0.016	0.000	0.000	0.000	0.000
73	A	150	THR	0	-0.012	0.001	18.071	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	151	SER	0	0.023	-0.009	20.015	0.008	0.008	0.000	0.000	0.000	0.000
75	A	152	GLU	-1	-0.905	-0.959	20.257	0.184	0.184	0.000	0.000	0.000	0.000
76	A	153	ASN	0	-0.077	-0.044	14.340	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	154	THR	0	0.047	0.006	18.356	0.001	0.001	0.000	0.000	0.000	0.000
78	A	155	ASN	0	-0.041	-0.034	20.591	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	156	VAL	0	0.023	0.015	17.672	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	157	ILE	0	-0.018	-0.006	18.257	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	158	ILE	0	-0.028	-0.007	21.583	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	159	GLU	-1	-0.905	-0.950	24.189	0.117	0.117	0.000	0.000	0.000	0.000
83	A	160	SER	0	-0.133	-0.056	21.859	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	161	GLY	0	0.002	0.000	23.991	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	162	ALA	0	0.010	-0.004	23.147	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	163	VAL	0	0.019	0.008	25.200	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	164	PRO	0	0.047	0.009	27.425	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	165	ILE	0	-0.014	-0.002	25.964	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	166	PHE	0	0.028	-0.008	21.552	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	167	ILE	0	0.014	0.020	27.734	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	168	GLN	0	-0.006	-0.001	31.337	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	169	LEU	0	-0.014	0.000	25.987	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	170	LEU	0	-0.003	0.014	30.120	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	171	SER	0	-0.041	-0.019	32.112	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	172	SER	0	-0.011	-0.001	30.438	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	173	ALA	0	0.032	0.002	32.812	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	174	SER	0	-0.019	-0.008	27.751	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	175	GLU	-1	-0.845	-0.939	30.355	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	176	ASP	-1	-0.891	-0.946	25.334	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	177	VAL	0	-0.055	-0.034	25.274	0.001	0.001	0.000	0.000	0.000	0.000
101	A	178	ARG	1	0.880	0.968	26.687	0.004	0.004	0.000	0.000	0.000	0.000
102	A	179	GLU	-1	-0.741	-0.865	27.067	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	180	GLN	0	-0.050	-0.016	20.612	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	181	ALA	0	-0.026	-0.019	24.201	0.006	0.006	0.000	0.000	0.000	0.000
105	A	182	VAL	0	0.014	0.002	26.376	0.005	0.005	0.000	0.000	0.000	0.000
106	A	183	TRP	0	0.004	0.017	19.848	0.001	0.001	0.000	0.000	0.000	0.000
107	A	184	ALA	0	-0.012	-0.007	22.532	0.004	0.004	0.000	0.000	0.000	0.000
108	A	185	LEU	0	0.007	-0.008	23.478	0.007	0.007	0.000	0.000	0.000	0.000
109	A	186	GLY	0	0.023	0.022	26.499	0.002	0.002	0.000	0.000	0.000	0.000
110	A	187	ASN	0	-0.050	-0.038	19.956	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	188	VAL	0	-0.012	0.000	23.397	0.005	0.005	0.000	0.000	0.000	0.000
112	A	189	ALA	0	-0.016	-0.009	25.055	0.002	0.002	0.000	0.000	0.000	0.000
113	A	190	GLY	0	0.036	0.022	27.277	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	191	ASP	-1	-0.751	-0.825	23.984	0.078	0.078	0.000	0.000	0.000	0.000
115	A	192	SER	0	-0.049	-0.050	25.911	0.001	0.001	0.000	0.000	0.000	0.000
116	A	193	PRO	0	0.031	0.016	29.136	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	194	LYS	1	0.906	0.957	27.937	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	195	CYS	0	-0.025	-0.013	26.086	0.001	0.001	0.000	0.000	0.000	0.000
119	A	196	ARG	1	0.771	0.869	29.357	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.795	-0.888	31.699	0.036	0.036	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.021	0.009	29.068	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.004	0.003	28.911	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	200	LEU	0	-0.010	-0.009	31.872	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	201	SER	0	-0.107	-0.054	34.687	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	202	TYR	0	-0.032	-0.021	31.395	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	203	GLY	0	-0.021	0.000	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	204	ALA	0	0.009	-0.002	32.660	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	205	MET	0	0.011	0.002	34.615	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	206	THR	0	0.001	-0.001	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	207	PRO	0	0.011	0.009	34.950	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	208	LEU	0	0.002	0.013	32.279	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	209	LEU	0	-0.008	-0.004	35.363	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	210	SER	0	-0.055	-0.028	38.468	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	211	GLN	0	-0.009	-0.011	33.979	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	212	PHE	0	-0.016	0.015	35.822	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	213	ASN	0	-0.049	-0.046	39.201	0.000	0.000	0.000	0.000	0.000	0.000
137	A	214	GLU	-1	-0.895	-0.935	41.021	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	215	ASN	0	-0.031	-0.025	40.149	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	216	THR	0	-0.067	-0.024	35.768	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	217	LYS	1	0.936	0.970	33.495	0.013	0.013	0.000	0.000	0.000	0.000
141	A	218	LEU	0	0.038	0.010	33.409	0.001	0.001	0.000	0.000	0.000	0.000
142	A	219	SER	0	-0.031	-0.035	29.034	0.001	0.001	0.000	0.000	0.000	0.000
143	A	220	MET	0	0.012	0.028	30.301	0.002	0.002	0.000	0.000	0.000	0.000
144	A	221	LEU	0	-0.011	-0.006	31.881	0.003	0.003	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.761	0.851	30.592	0.018	0.018	0.000	0.000	0.000	0.000
146	A	223	ASN	0	-0.008	-0.013	26.326	0.004	0.004	0.000	0.000	0.000	0.000
147	A	224	ALA	0	0.012	0.011	29.627	0.004	0.004	0.000	0.000	0.000	0.000
148	A	225	THR	0	-0.015	-0.030	32.407	0.003	0.003	0.000	0.000	0.000	0.000
149	A	226	TRP	0	-0.002	0.018	24.736	0.002	0.002	0.000	0.000	0.000	0.000
150	A	227	THR	0	-0.019	-0.023	28.377	0.002	0.002	0.000	0.000	0.000	0.000
151	A	228	LEU	0	0.002	-0.003	30.431	0.003	0.003	0.000	0.000	0.000	0.000
152	A	229	SER	0	-0.009	-0.010	32.262	0.002	0.002	0.000	0.000	0.000	0.000
153	A	230	ASN	0	-0.073	-0.062	28.517	0.004	0.004	0.000	0.000	0.000	0.000
154	A	231	PHE	0	-0.034	-0.025	30.188	0.003	0.003	0.000	0.000	0.000	0.000
155	A	232	CYS	0	-0.013	-0.003	33.699	0.001	0.001	0.000	0.000	0.000	0.000
156	A	233	ARG	1	0.885	0.974	27.100	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	234	GLY	0	0.023	0.007	33.571	0.003	0.003	0.000	0.000	0.000	0.000
158	A	235	LYS	1	0.837	0.892	34.202	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	236	PRO	0	0.048	0.010	35.755	0.002	0.002	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.022	0.023	37.308	0.002	0.002	0.000	0.000	0.000	0.000
161	A	238	PRO	0	0.011	0.023	37.139	0.001	0.001	0.000	0.000	0.000	0.000
162	A	239	ALA	0	0.006	0.006	38.935	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	240	PHE	0	0.089	0.040	42.160	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	241	GLU	-1	-0.858	-0.948	43.983	0.021	0.021	0.000	0.000	0.000	0.000
165	A	242	GLN	0	-0.046	-0.027	38.705	0.000	0.000	0.000	0.000	0.000	0.000
166	A	243	THR	0	-0.018	-0.024	38.592	0.000	0.000	0.000	0.000	0.000	0.000
167	A	244	GLN	0	-0.022	0.009	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	245	PRO	0	0.025	0.001	42.473	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	246	ALA	0	-0.014	-0.007	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	247	LEU	0	0.005	0.011	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	248	PRO	0	0.028	0.007	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	249	VAL	0	-0.041	-0.014	40.419	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	250	LEU	0	0.021	-0.003	38.863	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	251	GLU	-1	-0.843	-0.926	42.435	0.002	0.002	0.000	0.000	0.000	0.000
175	A	252	ARG	1	0.904	0.965	43.287	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	253	LEU	0	-0.047	-0.022	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	254	VAL	0	0.006	0.009	41.478	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	255	GLN	0	-0.032	-0.011	43.455	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	256	SER	0	-0.049	-0.007	39.593	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	257	MET	0	0.008	-0.019	42.061	0.000	0.000	0.000	0.000	0.000	0.000
181	A	258	ASP	-1	-0.787	-0.864	35.337	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	259	GLU	-1	-0.792	-0.894	36.541	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	260	GLU	-1	-0.877	-0.930	30.337	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	261	VAL	0	-0.019	-0.005	34.123	0.002	0.002	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.020	-0.008	36.103	0.002	0.002	0.000	0.000	0.000	0.000
186	A	263	THR	0	0.001	-0.007	34.405	0.002	0.002	0.000	0.000	0.000	0.000
187	A	264	ASP	-1	-0.839	-0.924	31.879	0.008	0.008	0.000	0.000	0.000	0.000
188	A	265	ALA	0	0.013	0.019	35.174	0.002	0.002	0.000	0.000	0.000	0.000
189	A	266	CYS	0	-0.015	-0.010	38.460	0.001	0.001	0.000	0.000	0.000	0.000
190	A	267	TRP	0	-0.012	0.002	35.079	0.002	0.002	0.000	0.000	0.000	0.000
191	A	268	ALA	0	0.014	0.016	36.812	0.002	0.002	0.000	0.000	0.000	0.000
192	A	269	LEU	0	0.009	-0.005	38.091	0.001	0.001	0.000	0.000	0.000	0.000
193	A	270	SER	0	-0.061	-0.027	39.249	0.001	0.001	0.000	0.000	0.000	0.000
194	A	271	TYR	0	-0.014	-0.021	33.937	0.001	0.001	0.000	0.000	0.000	0.000
195	A	272	LEU	0	-0.036	-0.027	40.029	0.001	0.001	0.000	0.000	0.000	0.000
196	A	273	SER	0	0.024	0.006	42.653	0.000	0.000	0.000	0.000	0.000	0.000
197	A	274	ASP	-1	-0.860	-0.886	41.976	0.018	0.018	0.000	0.000	0.000	0.000
198	A	275	ASN	0	-0.022	-0.033	44.685	0.001	0.001	0.000	0.000	0.000	0.000
199	A	276	SER	0	0.001	-0.020	47.242	0.001	0.001	0.000	0.000	0.000	0.000
200	A	277	ASN	0	0.053	0.018	49.614	0.000	0.000	0.000	0.000	0.000	0.000
201	A	278	ASP	-1	-0.858	-0.906	50.849	0.014	0.014	0.000	0.000	0.000	0.000
202	A	279	LYS	1	0.806	0.909	43.222	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	280	ILE	0	-0.007	0.002	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	281	GLN	0	-0.019	-0.014	50.195	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	282	ALA	0	-0.011	-0.004	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	283	VAL	0	-0.025	-0.017	46.145	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	284	ILE	0	-0.009	-0.007	48.885	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	285	GLU	-1	-0.915	-0.948	52.294	0.008	0.008	0.000	0.000	0.000	0.000
209	A	286	ALA	0	-0.061	-0.018	48.414	0.000	0.000	0.000	0.000	0.000	0.000
210	A	287	GLY	0	0.007	0.013	50.518	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	288	VAL	0	0.001	-0.009	46.228	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	289	VAL	0	0.015	0.008	48.979	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	290	PRO	0	0.038	0.012	51.167	0.000	0.000	0.000	0.000	0.000	0.000
214	A	291	ARG	1	0.831	0.912	45.026	0.002	0.002	0.000	0.000	0.000	0.000
215	A	292	LEU	0	0.041	0.004	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	293	ILE	0	0.027	0.021	47.972	0.000	0.000	0.000	0.000	0.000	0.000
217	A	294	GLN	0	-0.011	-0.002	49.346	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	295	LEU	0	-0.016	-0.008	43.253	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	296	LEU	0	-0.030	-0.009	45.794	0.000	0.000	0.000	0.000	0.000	0.000
220	A	297	GLY	0	-0.033	-0.010	48.088	0.000	0.000	0.000	0.000	0.000	0.000
221	A	298	HIS	0	-0.021	-0.003	41.149	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	299	SER	0	-0.029	-0.015	43.221	0.000	0.000	0.000	0.000	0.000	0.000
223	A	300	SER	0	-0.006	-0.038	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	301	PRO	0	-0.021	-0.018	38.593	0.001	0.001	0.000	0.000	0.000	0.000
225	A	302	SER	0	0.000	0.005	35.371	0.002	0.002	0.000	0.000	0.000	0.000
226	A	303	VAL	0	0.052	0.031	37.089	0.002	0.002	0.000	0.000	0.000	0.000
227	A	304	LEU	0	-0.048	-0.010	39.807	0.001	0.001	0.000	0.000	0.000	0.000
228	A	305	ILE	0	-0.021	-0.018	38.441	0.001	0.001	0.000	0.000	0.000	0.000
229	A	306	PRO	0	0.031	0.025	37.873	0.001	0.001	0.000	0.000	0.000	0.000
230	A	307	ALA	0	0.056	0.030	40.454	0.001	0.001	0.000	0.000	0.000	0.000
231	A	308	LEU	0	-0.016	-0.015	43.718	0.000	0.000	0.000	0.000	0.000	0.000
232	A	309	ARG	1	0.832	0.907	39.263	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	310	THR	0	-0.009	-0.021	43.016	0.001	0.001	0.000	0.000	0.000	0.000
234	A	311	ILE	0	-0.012	-0.010	45.126	0.000	0.000	0.000	0.000	0.000	0.000
235	A	312	GLY	0	0.018	0.009	47.540	0.000	0.000	0.000	0.000	0.000	0.000
236	A	313	ASN	0	-0.049	-0.037	43.363	0.000	0.000	0.000	0.000	0.000	0.000
237	A	314	ILE	0	-0.025	-0.012	47.834	0.000	0.000	0.000	0.000	0.000	0.000
238	A	315	VAL	0	-0.028	-0.013	50.664	0.000	0.000	0.000	0.000	0.000	0.000
239	A	316	THR	0	-0.087	-0.029	49.292	0.000	0.000	0.000	0.000	0.000	0.000
240	A	317	GLY	0	-0.006	0.011	52.367	0.001	0.001	0.000	0.000	0.000	0.000
241	A	318	ASP	-1	-0.843	-0.921	53.977	0.009	0.009	0.000	0.000	0.000	0.000
242	A	319	ASP	-1	-0.797	-0.899	57.568	0.007	0.007	0.000	0.000	0.000	0.000
243	A	320	LEU	0	-0.043	-0.016	59.598	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	321	GLN	0	-0.027	-0.032	54.086	0.000	0.000	0.000	0.000	0.000	0.000
245	A	322	THR	0	0.038	0.016	56.022	0.000	0.000	0.000	0.000	0.000	0.000
246	A	323	GLN	0	0.028	-0.011	57.046	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	324	MET	0	-0.037	0.007	56.259	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	325	VAL	0	-0.027	-0.018	53.110	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	326	LEU	0	-0.057	-0.031	55.845	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	327	ASP	-1	-0.882	-0.940	59.033	0.003	0.003	0.000	0.000	0.000	0.000
251	A	328	GLN	0	-0.078	-0.032	55.070	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	329	GLN	0	-0.074	-0.038	56.862	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	330	ALA	0	0.075	0.039	53.819	0.000	0.000	0.000	0.000	0.000	0.000
254	A	331	LEU	0	0.009	0.004	54.684	0.000	0.000	0.000	0.000	0.000	0.000
255	A	332	PRO	0	0.008	-0.006	56.818	0.000	0.000	0.000	0.000	0.000	0.000
256	A	333	CYS	0	-0.031	-0.010	51.933	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	334	LEU	0	0.039	0.017	50.918	0.000	0.000	0.000	0.000	0.000	0.000
258	A	335	LEU	0	0.045	0.033	53.221	0.000	0.000	0.000	0.000	0.000	0.000
259	A	336	ASN	0	-0.013	0.008	51.583	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	337	LEU	0	0.046	0.025	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	338	LEU	0	0.003	0.006	50.408	0.000	0.000	0.000	0.000	0.000	0.000
262	A	339	LYS	1	0.951	0.979	52.972	0.003	0.003	0.000	0.000	0.000	0.000
263	A	340	ASN	0	-0.011	-0.010	51.313	0.000	0.000	0.000	0.000	0.000	0.000
264	A	341	ASN	0	-0.023	-0.005	48.523	0.001	0.001	0.000	0.000	0.000	0.000
265	A	342	TYR	0	0.008	0.008	45.503	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	343	LYS	1	0.935	0.955	38.581	0.001	0.001	0.000	0.000	0.000	0.000
267	A	344	LYS	1	0.803	0.874	42.926	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	345	SER	0	0.041	0.011	40.569	0.000	0.000	0.000	0.000	0.000	0.000
269	A	346	ILE	0	0.018	0.014	41.886	0.001	0.001	0.000	0.000	0.000	0.000
270	A	347	LYS	1	0.811	0.903	44.650	0.002	0.002	0.000	0.000	0.000	0.000
271	A	348	LYS	1	0.872	0.930	44.022	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	349	GLU	-1	-0.810	-0.883	43.196	0.009	0.009	0.000	0.000	0.000	0.000
273	A	350	ALA	0	0.022	0.022	46.588	0.000	0.000	0.000	0.000	0.000	0.000
274	A	351	CYS	0	-0.043	-0.022	49.760	0.000	0.000	0.000	0.000	0.000	0.000
275	A	352	TRP	0	-0.007	0.018	46.514	0.000	0.000	0.000	0.000	0.000	0.000
276	A	353	THR	0	0.013	0.004	48.967	0.001	0.001	0.000	0.000	0.000	0.000
277	A	354	ILE	0	-0.021	-0.023	51.322	0.000	0.000	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.038	-0.022	52.911	0.000	0.000	0.000	0.000	0.000	0.000
279	A	356	ASN	0	0.006	0.003	50.478	0.001	0.001	0.000	0.000	0.000	0.000
280	A	357	ILE	0	-0.021	0.016	54.736	0.000	0.000	0.000	0.000	0.000	0.000
281	A	358	THR	0	-0.081	-0.046	57.480	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	ALA	0	0.063	0.024	58.822	0.000	0.000	0.000	0.000	0.000	0.000
283	A	360	GLY	0	-0.036	-0.030	60.933	0.000	0.000	0.000	0.000	0.000	0.000
284	A	361	ASN	0	-0.026	-0.010	64.676	0.000	0.000	0.000	0.000	0.000	0.000
285	A	362	ALA	0	-0.035	-0.058	67.155	0.000	0.000	0.000	0.000	0.000	0.000
286	A	363	ASP	-1	-0.815	-0.872	64.741	0.006	0.006	0.000	0.000	0.000	0.000
287	A	364	GLN	0	-0.011	-0.019	60.771	0.000	0.000	0.000	0.000	0.000	0.000
288	A	365	ILE	0	-0.008	0.008	63.018	0.000	0.000	0.000	0.000	0.000	0.000
289	A	366	GLN	0	-0.041	-0.040	64.173	0.000	0.000	0.000	0.000	0.000	0.000
290	A	367	ALA	0	0.072	0.051	62.367	0.000	0.000	0.000	0.000	0.000	0.000
291	A	368	VAL	0	0.008	-0.011	59.553	0.000	0.000	0.000	0.000	0.000	0.000
292	A	369	ILE	0	-0.051	-0.028	61.960	0.000	0.000	0.000	0.000	0.000	0.000
293	A	370	ASP	-1	-0.889	-0.932	65.156	0.002	0.002	0.000	0.000	0.000	0.000
294	A	371	ALA	0	-0.080	-0.033	60.778	0.000	0.000	0.000	0.000	0.000	0.000
295	A	372	GLY	0	-0.001	0.007	62.295	0.000	0.000	0.000	0.000	0.000	0.000
296	A	373	ILE	0	-0.029	-0.014	57.102	0.000	0.000	0.000	0.000	0.000	0.000
297	A	374	ILE	0	0.052	0.023	59.902	0.000	0.000	0.000	0.000	0.000	0.000
298	A	375	GLN	0	0.067	0.050	61.755	0.000	0.000	0.000	0.000	0.000	0.000
299	A	376	SER	0	-0.040	-0.025	57.301	0.000	0.000	0.000	0.000	0.000	0.000
300	A	377	LEU	0	0.036	0.013	55.841	0.000	0.000	0.000	0.000	0.000	0.000
301	A	378	VAL	0	0.039	0.020	58.021	0.000	0.000	0.000	0.000	0.000	0.000
302	A	379	TRP	0	-0.026	-0.015	56.717	0.000	0.000	0.000	0.000	0.000	0.000
303	A	380	VAL	0	-0.074	-0.040	53.074	0.000	0.000	0.000	0.000	0.000	0.000
304	A	381	LEU	0	0.011	0.008	55.082	0.000	0.000	0.000	0.000	0.000	0.000
305	A	382	GLN	0	-0.022	0.008	57.224	0.000	0.000	0.000	0.000	0.000	0.000
306	A	383	SER	0	-0.069	-0.045	55.614	0.000	0.000	0.000	0.000	0.000	0.000
307	A	384	ALA	0	-0.027	0.001	51.250	0.000	0.000	0.000	0.000	0.000	0.000
308	A	385	GLU	-1	-0.777	-0.901	46.476	0.004	0.004	0.000	0.000	0.000	0.000
309	A	386	PHE	0	0.055	0.014	48.387	0.000	0.000	0.000	0.000	0.000	0.000
310	A	387	GLU	-1	-0.833	-0.903	43.404	0.006	0.006	0.000	0.000	0.000	0.000
311	A	388	VAL	0	-0.031	-0.021	47.676	0.000	0.000	0.000	0.000	0.000	0.000
312	A	389	LYS	1	0.826	0.916	49.829	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	390	LYS	1	0.865	0.928	48.208	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	391	GLU	-1	-0.819	-0.914	47.885	0.009	0.009	0.000	0.000	0.000	0.000
315	A	392	ALA	0	-0.008	-0.013	52.078	0.000	0.000	0.000	0.000	0.000	0.000
316	A	393	ALA	0	0.012	0.001	55.148	0.000	0.000	0.000	0.000	0.000	0.000
317	A	394	TRP	0	-0.009	-0.004	53.119	0.000	0.000	0.000	0.000	0.000	0.000
318	A	395	GLY	0	-0.003	-0.004	55.923	0.000	0.000	0.000	0.000	0.000	0.000
319	A	396	ILE	0	-0.045	-0.020	57.406	0.000	0.000	0.000	0.000	0.000	0.000
320	A	397	SER	0	0.060	0.007	59.637	0.000	0.000	0.000	0.000	0.000	0.000
321	A	398	ASN	0	-0.009	0.006	56.370	0.000	0.000	0.000	0.000	0.000	0.000
322	A	399	ALA	0	-0.015	-0.007	60.792	0.000	0.000	0.000	0.000	0.000	0.000
323	A	400	THR	0	-0.077	-0.045	63.320	0.000	0.000	0.000	0.000	0.000	0.000
324	A	401	SER	0	0.024	0.017	63.430	0.000	0.000	0.000	0.000	0.000	0.000
325	A	402	GLY	0	0.009	0.015	64.688	0.000	0.000	0.000	0.000	0.000	0.000
326	A	403	GLY	0	0.042	0.018	66.034	0.000	0.000	0.000	0.000	0.000	0.000
327	A	404	THR	0	-0.055	-0.049	66.746	0.000	0.000	0.000	0.000	0.000	0.000
328	A	405	HIS	0	-0.001	0.004	69.876	0.000	0.000	0.000	0.000	0.000	0.000
329	A	406	ASP	-1	-0.831	-0.934	73.398	0.003	0.003	0.000	0.000	0.000	0.000
330	A	407	GLN	0	-0.050	-0.014	67.842	0.000	0.000	0.000	0.000	0.000	0.000
331	A	408	ILE	0	0.053	0.019	68.504	0.000	0.000	0.000	0.000	0.000	0.000
332	A	409	LYS	1	0.858	0.944	70.013	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	410	PHE	0	-0.019	0.001	66.345	0.000	0.000	0.000	0.000	0.000	0.000
334	A	411	MET	0	-0.010	0.008	63.806	0.000	0.000	0.000	0.000	0.000	0.000
335	A	412	VAL	0	0.051	0.019	67.424	0.000	0.000	0.000	0.000	0.000	0.000
336	A	413	SER	0	-0.092	-0.050	69.844	0.000	0.000	0.000	0.000	0.000	0.000
337	A	414	GLN	0	-0.094	-0.045	65.830	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	415	GLY	0	-0.006	0.003	66.349	0.000	0.000	0.000	0.000	0.000	0.000
339	A	416	CYS	0	-0.006	-0.014	64.098	0.000	0.000	0.000	0.000	0.000	0.000
340	A	417	ILE	0	0.050	0.026	64.436	0.000	0.000	0.000	0.000	0.000	0.000
341	A	418	LYS	1	0.895	0.943	65.573	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	419	PRO	0	-0.010	-0.008	60.887	0.000	0.000	0.000	0.000	0.000	0.000
343	A	420	LEU	0	0.005	0.007	60.880	0.000	0.000	0.000	0.000	0.000	0.000
344	A	421	CYS	0	-0.028	-0.010	62.395	0.000	0.000	0.000	0.000	0.000	0.000
345	A	422	ASP	-1	-0.873	-0.927	60.061	0.003	0.003	0.000	0.000	0.000	0.000
346	A	423	LEU	0	-0.008	-0.013	56.213	0.000	0.000	0.000	0.000	0.000	0.000
347	A	424	LEU	0	0.003	-0.002	58.847	0.001	0.001	0.000	0.000	0.000	0.000
348	A	425	THR	0	-0.016	-0.001	59.889	0.000	0.000	0.000	0.000	0.000	0.000
349	A	426	CYS	0	-0.100	-0.015	54.352	0.000	0.000	0.000	0.000	0.000	0.000
350	A	427	PRO	0	0.031	-0.003	51.832	0.000	0.000	0.000	0.000	0.000	0.000
351	A	428	ASP	-1	-0.860	-0.922	50.742	0.011	0.011	0.000	0.000	0.000	0.000
352	A	429	LEU	0	0.109	0.032	52.805	0.000	0.000	0.000	0.000	0.000	0.000
353	A	430	LYS	1	0.935	0.986	50.335	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	431	VAL	0	0.011	-0.012	52.958	0.000	0.000	0.000	0.000	0.000	0.000
355	A	432	VAL	0	0.042	0.045	55.721	0.000	0.000	0.000	0.000	0.000	0.000
356	A	433	THR	0	0.004	-0.016	57.625	0.000	0.000	0.000	0.000	0.000	0.000
357	A	434	VAL	0	-0.012	0.010	56.016	0.000	0.000	0.000	0.000	0.000	0.000
358	A	435	CYS	0	-0.023	-0.011	58.803	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	436	LEU	0	0.004	-0.001	61.506	0.000	0.000	0.000	0.000	0.000	0.000
360	A	437	GLU	-1	-0.902	-0.952	61.690	0.008	0.008	0.000	0.000	0.000	0.000
361	A	438	ALA	0	-0.042	-0.005	62.573	0.000	0.000	0.000	0.000	0.000	0.000
362	A	439	LEU	0	-0.016	-0.030	64.560	0.000	0.000	0.000	0.000	0.000	0.000
363	A	440	GLU	-1	-0.783	-0.855	67.248	0.007	0.007	0.000	0.000	0.000	0.000
364	A	441	ASN	0	0.014	0.002	65.526	0.000	0.000	0.000	0.000	0.000	0.000
365	A	442	ILE	0	-0.047	-0.029	66.904	0.000	0.000	0.000	0.000	0.000	0.000
366	A	443	LEU	0	0.001	0.005	70.584	0.000	0.000	0.000	0.000	0.000	0.000
367	A	444	VAL	0	0.005	0.009	72.440	0.000	0.000	0.000	0.000	0.000	0.000
368	A	445	VAL	0	-0.018	-0.015	72.516	0.000	0.000	0.000	0.000	0.000	0.000
369	A	446	GLY	0	-0.004	-0.005	74.791	0.000	0.000	0.000	0.000	0.000	0.000
370	A	447	GLU	-1	-0.814	-0.890	76.631	0.004	0.004	0.000	0.000	0.000	0.000
371	A	448	ALA	0	-0.068	-0.028	77.781	0.000	0.000	0.000	0.000	0.000	0.000
372	A	449	GLU	-1	-0.807	-0.902	77.549	0.003	0.003	0.000	0.000	0.000	0.000
373	A	450	LYS	1	0.835	0.928	80.696	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	451	ASN	0	-0.083	-0.025	82.708	0.000	0.000	0.000	0.000	0.000	0.000
375	A	452	LEU	0	-0.014	-0.003	82.139	0.000	0.000	0.000	0.000	0.000	0.000
376	A	453	GLY	0	-0.043	-0.014	86.343	0.000	0.000	0.000	0.000	0.000	0.000
377	A	454	HIS	0	-0.052	-0.049	89.456	0.000	0.000	0.000	0.000	0.000	0.000
378	A	455	THR	0	-0.073	-0.061	87.579	0.000	0.000	0.000	0.000	0.000	0.000
379	A	456	GLY	0	-0.021	0.002	89.717	0.000	0.000	0.000	0.000	0.000	0.000
380	A	457	GLU	-1	-0.894	-0.918	84.521	0.002	0.002	0.000	0.000	0.000	0.000
381	A	458	ASP	-1	-0.899	-0.945	82.404	0.003	0.003	0.000	0.000	0.000	0.000
382	A	459	ASN	0	-0.029	-0.029	76.724	0.000	0.000	0.000	0.000	0.000	0.000
383	A	460	LEU	0	0.056	0.015	77.868	0.000	0.000	0.000	0.000	0.000	0.000
384	A	461	TYR	0	-0.035	-0.043	73.021	0.000	0.000	0.000	0.000	0.000	0.000
385	A	462	ALA	0	0.055	0.028	73.701	0.000	0.000	0.000	0.000	0.000	0.000
386	A	463	GLN	0	0.009	0.013	75.270	0.000	0.000	0.000	0.000	0.000	0.000
387	A	464	MET	0	-0.023	-0.017	72.196	0.000	0.000	0.000	0.000	0.000	0.000
388	A	465	ILE	0	-0.017	-0.020	69.763	0.000	0.000	0.000	0.000	0.000	0.000
389	A	466	ASP	-1	-0.941	-0.974	71.335	0.003	0.003	0.000	0.000	0.000	0.000
390	A	467	GLU	-1	-0.901	-0.936	73.619	0.002	0.002	0.000	0.000	0.000	0.000
391	A	468	ALA	0	-0.105	-0.061	68.634	0.000	0.000	0.000	0.000	0.000	0.000
392	A	469	GLU	-1	-0.923	-0.956	68.293	0.003	0.003	0.000	0.000	0.000	0.000
393	A	470	GLY	0	0.015	-0.002	67.845	0.000	0.000	0.000	0.000	0.000	0.000
394	A	471	LEU	0	0.018	0.015	68.824	0.000	0.000	0.000	0.000	0.000	0.000
395	A	472	GLU	-1	-0.814	-0.895	68.248	0.004	0.004	0.000	0.000	0.000	0.000
396	A	473	LYS	1	0.798	0.892	64.217	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	474	ILE	0	0.014	0.001	66.295	0.000	0.000	0.000	0.000	0.000	0.000
398	A	475	GLU	-1	-0.923	-0.956	68.065	0.005	0.005	0.000	0.000	0.000	0.000
399	A	476	ASN	0	-0.074	-0.056	65.754	0.000	0.000	0.000	0.000	0.000	0.000
400	A	477	LEU	0	-0.054	-0.013	62.387	0.000	0.000	0.000	0.000	0.000	0.000
401	A	478	GLN	0	-0.032	-0.021	65.617	0.001	0.001	0.000	0.000	0.000	0.000
402	A	479	SER	0	-0.089	-0.045	65.588	0.000	0.000	0.000	0.000	0.000	0.000
403	A	480	HIS	0	0.012	0.013	58.342	0.000	0.000	0.000	0.000	0.000	0.000
404	A	481	ASP	-1	-0.931	-0.957	58.598	0.010	0.010	0.000	0.000	0.000	0.000
405	A	482	ASN	0	-0.061	-0.038	57.220	0.000	0.000	0.000	0.000	0.000	0.000
406	A	483	ASN	0	0.049	0.004	60.048	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	484	ASP	-1	-0.868	-0.913	60.408	0.010	0.010	0.000	0.000	0.000	0.000
408	A	485	ILE	0	0.031	0.006	58.573	0.000	0.000	0.000	0.000	0.000	0.000
409	A	486	TYR	0	-0.010	0.013	62.812	0.000	0.000	0.000	0.000	0.000	0.000
410	A	487	ASP	-1	-0.937	-0.972	65.750	0.009	0.009	0.000	0.000	0.000	0.000
411	A	488	LYS	1	0.840	0.905	61.924	-0.010	-0.010	0.000	0.000	0.000	0.000
412	A	489	ALA	0	0.012	0.000	66.359	0.000	0.000	0.000	0.000	0.000	0.000
413	A	490	VAL	0	-0.001	0.002	67.984	0.000	0.000	0.000	0.000	0.000	0.000
414	A	491	LYS	1	0.831	0.908	67.599	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	492	ILE	0	-0.004	0.022	67.577	0.000	0.000	0.000	0.000	0.000	0.000
416	A	493	LEU	0	-0.006	-0.001	71.654	0.000	0.000	0.000	0.000	0.000	0.000
417	A	494	GLU	-1	-0.946	-0.985	74.242	0.006	0.006	0.000	0.000	0.000	0.000
418	A	495	THR	0	-0.106	-0.070	74.277	0.000	0.000	0.000	0.000	0.000	0.000
419	A	496	PHE	0	-0.041	-0.028	72.607	0.000	0.000	0.000	0.000	0.000	0.000
420	A	497	TRP	0	-0.017	-0.009	72.677	0.000	0.000	0.000	0.000	0.000	0.000
421	A	498	THR	0	-0.051	-0.002	78.460	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:78:PRO)