FMO DATABASE

FMODB ID: G5921

Calculation Name: 4N7R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N7R

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LU39

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	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	405
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6383539.360019
FMO2-HF: Nuclear repulsion	6224210.031838
FMO2-HF: Total energy	-159329.328181
FMO2-MP2: Total energy	-159783.948982

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:94:ARG)

Summations of interaction energy for fragment #1(A:94:ARG)

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.
-18.866	-15.771	0.02	-1.5	-1.615	-0.002

Interaction energy analysis for fragmet #1(A:94:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.985 / q_NPA : 0.991

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	96	SER	0	-0.011	-0.010	3.868	-0.014	1.634	-0.013	-0.823	-0.813	0.004
4	A	97	ILE	0	0.025	0.023	6.365	1.665	1.665	0.000	0.000	0.000	0.000
5	A	98	VAL	0	-0.055	-0.035	9.479	-0.505	-0.505	0.000	0.000	0.000	0.000
6	A	99	VAL	0	-0.009	0.015	12.479	0.561	0.561	0.000	0.000	0.000	0.000
7	A	100	ILE	0	0.015	-0.003	14.897	-0.154	-0.154	0.000	0.000	0.000	0.000
8	A	101	GLY	0	0.026	0.013	18.605	0.290	0.290	0.000	0.000	0.000	0.000
9	A	102	LEU	0	-0.032	-0.001	22.380	0.045	0.045	0.000	0.000	0.000	0.000
10	A	103	SER	0	0.022	0.004	26.012	0.136	0.136	0.000	0.000	0.000	0.000
11	A	104	ILE	0	0.042	0.016	27.905	0.086	0.086	0.000	0.000	0.000	0.000
12	A	105	HIS	1	0.830	0.887	27.121	10.277	10.277	0.000	0.000	0.000	0.000
13	A	106	THR	0	-0.013	-0.001	25.866	0.115	0.115	0.000	0.000	0.000	0.000
14	A	107	ALA	0	0.007	-0.003	29.056	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	108	PRO	0	0.035	0.047	30.964	0.020	0.020	0.000	0.000	0.000	0.000
16	A	109	VAL	0	0.095	0.047	33.622	-0.255	-0.255	0.000	0.000	0.000	0.000
17	A	110	GLU	-1	-0.784	-0.877	35.023	-7.956	-7.956	0.000	0.000	0.000	0.000
18	A	111	MET	0	-0.131	-0.048	28.591	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	112	ARG	1	0.757	0.828	29.805	8.844	8.844	0.000	0.000	0.000	0.000
20	A	113	GLU	-1	-0.777	-0.891	31.038	-8.166	-8.166	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.903	0.967	31.999	8.912	8.912	0.000	0.000	0.000	0.000
22	A	115	LEU	0	-0.014	-0.012	25.183	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	116	ALA	0	0.016	0.023	28.215	-0.339	-0.339	0.000	0.000	0.000	0.000
24	A	117	ILE	0	0.023	0.009	25.327	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	118	PRO	0	0.078	0.059	29.488	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	119	GLU	-1	-0.838	-0.928	29.599	-9.401	-9.401	0.000	0.000	0.000	0.000
27	A	120	ALA	0	-0.012	-0.015	29.386	-0.259	-0.259	0.000	0.000	0.000	0.000
28	A	121	GLU	-1	-0.838	-0.901	29.038	-9.673	-9.673	0.000	0.000	0.000	0.000
29	A	122	TRP	0	-0.013	-0.009	24.864	-0.429	-0.429	0.000	0.000	0.000	0.000
30	A	123	PRO	0	0.014	-0.005	24.126	-0.515	-0.515	0.000	0.000	0.000	0.000
31	A	124	ARG	1	0.814	0.899	24.095	10.120	10.120	0.000	0.000	0.000	0.000
32	A	125	ALA	0	0.035	0.009	23.390	-0.299	-0.299	0.000	0.000	0.000	0.000
33	A	126	ILE	0	-0.030	-0.014	18.803	-0.523	-0.523	0.000	0.000	0.000	0.000
34	A	127	ALA	0	-0.009	-0.004	19.420	-0.681	-0.681	0.000	0.000	0.000	0.000
35	A	128	GLU	-1	-0.782	-0.875	20.529	-11.918	-11.918	0.000	0.000	0.000	0.000
36	A	129	LEU	0	-0.040	-0.014	17.323	-0.564	-0.564	0.000	0.000	0.000	0.000
37	A	130	CYS	0	-0.053	-0.017	14.736	-0.690	-0.690	0.000	0.000	0.000	0.000
38	A	131	GLY	0	0.010	0.021	16.313	-0.277	-0.277	0.000	0.000	0.000	0.000
39	A	132	LEU	0	-0.080	-0.031	15.402	0.172	0.172	0.000	0.000	0.000	0.000
40	A	133	ASN	0	-0.048	-0.044	13.954	-0.471	-0.471	0.000	0.000	0.000	0.000
41	A	134	HIS	0	-0.072	-0.052	9.098	-2.984	-2.984	0.000	0.000	0.000	0.000
42	A	135	ILE	0	-0.051	-0.025	9.597	-2.069	-2.069	0.000	0.000	0.000	0.000
43	A	136	GLU	-1	-0.862	-0.925	7.701	-25.772	-25.772	0.000	0.000	0.000	0.000
44	A	137	GLU	-1	-0.829	-0.908	10.980	-19.710	-19.710	0.000	0.000	0.000	0.000
45	A	138	ALA	0	0.010	-0.006	13.389	-0.531	-0.531	0.000	0.000	0.000	0.000
46	A	139	ALA	0	-0.012	-0.010	16.415	0.592	0.592	0.000	0.000	0.000	0.000
47	A	140	VAL	0	-0.004	-0.004	19.420	-0.310	-0.310	0.000	0.000	0.000	0.000
48	A	141	LEU	0	-0.010	0.007	22.191	0.357	0.357	0.000	0.000	0.000	0.000
49	A	142	SER	0	-0.032	-0.023	24.125	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	143	THR	0	-0.014	-0.006	27.551	0.353	0.353	0.000	0.000	0.000	0.000
51	A	144	CYS	0	0.076	0.034	30.310	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	145	ASN	0	0.022	0.009	30.086	0.228	0.228	0.000	0.000	0.000	0.000
53	A	146	ARG	1	0.752	0.853	23.991	10.834	10.834	0.000	0.000	0.000	0.000
54	A	147	MET	0	0.004	0.032	25.189	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	148	GLU	-1	-0.768	-0.854	20.895	-12.701	-12.701	0.000	0.000	0.000	0.000
56	A	149	ILE	0	0.027	0.012	17.942	0.119	0.119	0.000	0.000	0.000	0.000
57	A	150	TYR	0	-0.031	-0.041	15.794	-0.509	-0.509	0.000	0.000	0.000	0.000
58	A	151	VAL	0	0.013	-0.004	12.491	0.342	0.342	0.000	0.000	0.000	0.000
59	A	152	LEU	0	-0.017	0.001	7.006	-0.831	-0.831	0.000	0.000	0.000	0.000
60	A	153	ALA	0	0.032	0.002	8.271	0.815	0.815	0.000	0.000	0.000	0.000
61	A	154	LEU	0	0.006	0.016	4.682	-4.115	-4.064	-0.001	-0.006	-0.044	0.000
62	A	155	SER	0	-0.049	-0.029	4.626	-4.323	-4.219	-0.001	-0.008	-0.095	0.000
63	A	156	GLN	0	0.055	0.046	7.245	1.575	1.575	0.000	0.000	0.000	0.000
64	A	157	HIS	0	0.045	0.014	9.491	1.350	1.350	0.000	0.000	0.000	0.000
65	A	158	ARG	1	0.929	0.976	9.654	27.515	27.515	0.000	0.000	0.000	0.000
66	A	159	GLY	0	0.075	0.039	11.122	1.267	1.267	0.000	0.000	0.000	0.000
67	A	160	VAL	0	0.024	0.010	12.437	1.395	1.395	0.000	0.000	0.000	0.000
68	A	161	LYS	1	0.785	0.891	15.100	17.054	17.054	0.000	0.000	0.000	0.000
69	A	162	GLU	-1	-0.766	-0.868	14.032	-18.887	-18.887	0.000	0.000	0.000	0.000
70	A	163	VAL	0	0.047	0.022	15.553	0.905	0.905	0.000	0.000	0.000	0.000
71	A	164	THR	0	-0.021	-0.024	18.082	0.955	0.955	0.000	0.000	0.000	0.000
72	A	165	GLU	-1	-0.829	-0.900	19.749	-14.163	-14.163	0.000	0.000	0.000	0.000
73	A	166	TRP	0	-0.019	-0.019	20.484	0.524	0.524	0.000	0.000	0.000	0.000
74	A	167	MET	0	0.024	0.018	21.792	0.333	0.333	0.000	0.000	0.000	0.000
75	A	168	SER	0	-0.066	-0.027	24.033	0.534	0.534	0.000	0.000	0.000	0.000
76	A	169	LYS	1	0.834	0.912	24.887	11.974	11.974	0.000	0.000	0.000	0.000
77	A	170	THR	0	-0.065	-0.052	25.306	0.276	0.276	0.000	0.000	0.000	0.000
78	A	171	SER	0	0.005	0.000	27.825	0.294	0.294	0.000	0.000	0.000	0.000
79	A	172	GLY	0	-0.002	0.005	30.028	0.337	0.337	0.000	0.000	0.000	0.000
80	A	173	ILE	0	-0.050	-0.013	28.771	0.204	0.204	0.000	0.000	0.000	0.000
81	A	174	PRO	0	0.050	0.044	28.806	-0.444	-0.444	0.000	0.000	0.000	0.000
82	A	175	VAL	0	0.070	0.023	23.568	-0.128	-0.128	0.000	0.000	0.000	0.000
83	A	176	SER	0	0.012	0.008	25.826	-0.321	-0.321	0.000	0.000	0.000	0.000
84	A	177	GLU	-1	-0.848	-0.938	28.179	-9.257	-9.257	0.000	0.000	0.000	0.000
85	A	178	ILE	0	0.006	0.001	23.809	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	179	CYS	0	-0.081	-0.060	23.549	-0.452	-0.452	0.000	0.000	0.000	0.000
87	A	180	GLN	0	-0.018	0.006	24.813	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	181	HIS	1	0.847	0.917	26.574	10.157	10.157	0.000	0.000	0.000	0.000
89	A	182	ARG	1	0.901	0.956	19.460	14.348	14.348	0.000	0.000	0.000	0.000
90	A	183	PHE	0	0.001	0.014	19.819	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	184	LEU	0	-0.015	-0.031	15.833	-0.347	-0.347	0.000	0.000	0.000	0.000
92	A	185	LEU	0	-0.003	0.021	15.529	0.157	0.157	0.000	0.000	0.000	0.000
93	A	186	TYR	0	0.031	-0.006	10.089	-0.447	-0.447	0.000	0.000	0.000	0.000
94	A	187	ASN	0	0.026	0.000	6.349	0.374	0.374	0.000	0.000	0.000	0.000
95	A	188	LYS	1	0.929	0.955	9.679	18.402	18.402	0.000	0.000	0.000	0.000
96	A	189	ASP	-1	-0.828	-0.893	12.071	-16.300	-16.300	0.000	0.000	0.000	0.000
97	A	190	ALA	0	0.000	-0.005	12.904	1.007	1.007	0.000	0.000	0.000	0.000
98	A	191	THR	0	-0.077	-0.056	12.204	1.047	1.047	0.000	0.000	0.000	0.000
99	A	192	GLN	0	0.022	0.012	15.014	0.392	0.392	0.000	0.000	0.000	0.000
100	A	193	HIS	0	0.002	-0.012	17.587	0.716	0.716	0.000	0.000	0.000	0.000
101	A	194	ILE	0	0.004	0.003	17.382	0.682	0.682	0.000	0.000	0.000	0.000
102	A	195	PHE	0	-0.009	0.006	16.750	0.630	0.630	0.000	0.000	0.000	0.000
103	A	196	GLU	-1	-0.778	-0.871	21.036	-11.290	-11.290	0.000	0.000	0.000	0.000
104	A	197	VAL	0	-0.057	-0.033	22.888	0.598	0.598	0.000	0.000	0.000	0.000
105	A	198	SER	0	-0.077	-0.059	22.612	0.478	0.478	0.000	0.000	0.000	0.000
106	A	199	ALA	0	-0.027	-0.005	25.148	0.371	0.371	0.000	0.000	0.000	0.000
107	A	200	GLY	0	-0.046	-0.015	27.050	0.356	0.356	0.000	0.000	0.000	0.000
108	A	201	LEU	0	0.011	0.003	26.550	0.310	0.310	0.000	0.000	0.000	0.000
109	A	202	ASP	-1	-0.808	-0.846	26.000	-10.307	-10.307	0.000	0.000	0.000	0.000
110	A	203	SER	0	-0.061	-0.038	28.120	0.140	0.140	0.000	0.000	0.000	0.000
111	A	204	LEU	0	0.002	-0.004	31.788	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	205	VAL	0	0.017	0.015	32.231	-0.223	-0.223	0.000	0.000	0.000	0.000
113	A	206	LEU	0	0.020	-0.003	30.304	0.239	0.239	0.000	0.000	0.000	0.000
114	A	207	GLY	0	0.041	0.004	34.099	0.177	0.177	0.000	0.000	0.000	0.000
115	A	208	GLU	-1	-0.768	-0.853	35.269	-8.002	-8.002	0.000	0.000	0.000	0.000
116	A	209	GLY	0	0.002	0.016	33.557	0.000	0.000	0.000	0.000	0.000	0.000
117	A	210	GLN	0	-0.049	-0.040	32.122	-0.307	-0.307	0.000	0.000	0.000	0.000
118	A	211	ILE	0	0.086	0.050	26.557	-0.101	-0.101	0.000	0.000	0.000	0.000
119	A	212	LEU	0	0.054	0.047	26.988	-0.253	-0.253	0.000	0.000	0.000	0.000
120	A	213	ALA	0	-0.086	-0.061	28.234	-0.157	-0.157	0.000	0.000	0.000	0.000
121	A	214	GLN	0	-0.005	-0.003	27.858	0.146	0.146	0.000	0.000	0.000	0.000
122	A	215	VAL	0	0.041	0.024	22.617	-0.208	-0.208	0.000	0.000	0.000	0.000
123	A	216	LYS	1	0.913	0.950	24.715	8.869	8.869	0.000	0.000	0.000	0.000
124	A	217	GLN	0	-0.044	-0.027	26.870	-0.162	-0.162	0.000	0.000	0.000	0.000
125	A	218	VAL	0	0.002	0.010	22.103	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	219	VAL	0	-0.003	-0.001	21.657	-0.300	-0.300	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.874	0.936	23.833	9.213	9.213	0.000	0.000	0.000	0.000
128	A	221	VAL	0	0.020	0.005	26.232	0.113	0.113	0.000	0.000	0.000	0.000
129	A	222	GLY	0	0.062	0.019	22.603	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	223	GLN	0	-0.060	-0.035	22.552	-0.659	-0.659	0.000	0.000	0.000	0.000
131	A	224	GLY	0	-0.003	0.017	24.213	0.019	0.019	0.000	0.000	0.000	0.000
132	A	225	VAL	0	-0.053	-0.014	21.121	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	226	ASN	0	-0.023	-0.020	18.850	-0.878	-0.878	0.000	0.000	0.000	0.000
134	A	227	GLY	0	0.119	0.055	16.760	-0.566	-0.566	0.000	0.000	0.000	0.000
135	A	228	PHE	0	-0.004	0.013	16.338	-0.766	-0.766	0.000	0.000	0.000	0.000
136	A	229	GLY	0	0.022	0.005	14.094	0.298	0.298	0.000	0.000	0.000	0.000
137	A	230	ARG	1	0.946	0.969	12.034	18.147	18.147	0.000	0.000	0.000	0.000
138	A	231	ASN	0	0.014	-0.013	8.051	-0.221	-0.221	0.000	0.000	0.000	0.000
139	A	232	ILE	0	0.033	0.011	11.620	0.821	0.821	0.000	0.000	0.000	0.000
140	A	233	SER	0	-0.002	0.007	14.616	1.137	1.137	0.000	0.000	0.000	0.000
141	A	234	GLY	0	-0.018	-0.012	15.196	0.747	0.747	0.000	0.000	0.000	0.000
142	A	235	LEU	0	0.009	0.019	13.738	0.649	0.649	0.000	0.000	0.000	0.000
143	A	236	PHE	0	0.028	-0.002	15.897	0.839	0.839	0.000	0.000	0.000	0.000
144	A	237	LYS	1	0.825	0.904	19.251	13.638	13.638	0.000	0.000	0.000	0.000
145	A	238	HIS	0	0.014	0.004	17.626	0.146	0.146	0.000	0.000	0.000	0.000
146	A	239	ALA	0	0.018	0.013	19.653	0.446	0.446	0.000	0.000	0.000	0.000
147	A	240	ILE	0	-0.058	-0.037	21.164	0.671	0.671	0.000	0.000	0.000	0.000
148	A	241	THR	0	-0.056	-0.027	22.471	0.605	0.605	0.000	0.000	0.000	0.000
149	A	242	VAL	0	0.085	0.050	21.194	0.406	0.406	0.000	0.000	0.000	0.000
150	A	243	GLY	0	0.029	0.013	24.194	0.362	0.362	0.000	0.000	0.000	0.000
151	A	244	LYS	1	0.825	0.903	27.027	10.296	10.296	0.000	0.000	0.000	0.000
152	A	245	ARG	1	0.772	0.857	24.479	10.667	10.667	0.000	0.000	0.000	0.000
153	A	246	VAL	0	0.021	0.007	26.838	0.319	0.319	0.000	0.000	0.000	0.000
154	A	247	ARG	1	0.741	0.839	29.554	8.363	8.363	0.000	0.000	0.000	0.000
155	A	248	THR	0	-0.030	-0.023	32.172	0.237	0.237	0.000	0.000	0.000	0.000
156	A	249	GLU	-1	-0.862	-0.902	29.610	-9.214	-9.214	0.000	0.000	0.000	0.000
157	A	250	THR	0	-0.035	-0.026	31.483	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	251	ASN	0	-0.010	0.002	33.678	0.168	0.168	0.000	0.000	0.000	0.000
159	A	252	ILE	0	0.028	0.012	31.376	0.187	0.187	0.000	0.000	0.000	0.000
160	A	253	ALA	0	-0.002	-0.006	34.748	0.078	0.078	0.000	0.000	0.000	0.000
161	A	254	SER	0	-0.029	-0.012	36.159	0.175	0.175	0.000	0.000	0.000	0.000
162	A	255	GLY	0	0.011	0.018	38.182	0.203	0.203	0.000	0.000	0.000	0.000
163	A	256	ALA	0	-0.036	-0.009	35.745	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	257	VAL	0	0.020	0.014	37.194	0.118	0.118	0.000	0.000	0.000	0.000
165	A	258	SER	0	-0.027	-0.023	36.663	-0.215	-0.215	0.000	0.000	0.000	0.000
166	A	259	VAL	0	0.060	0.009	35.154	0.166	0.166	0.000	0.000	0.000	0.000
167	A	260	SER	0	-0.001	-0.022	38.141	0.070	0.070	0.000	0.000	0.000	0.000
168	A	261	SER	0	0.004	0.018	40.944	0.114	0.114	0.000	0.000	0.000	0.000
169	A	262	ALA	0	0.006	0.004	40.289	0.143	0.143	0.000	0.000	0.000	0.000
170	A	263	ALA	0	0.043	0.020	42.258	0.100	0.100	0.000	0.000	0.000	0.000
171	A	264	VAL	0	-0.017	-0.002	43.850	0.132	0.132	0.000	0.000	0.000	0.000
172	A	265	GLU	-1	-0.780	-0.864	45.257	-6.185	-6.185	0.000	0.000	0.000	0.000
173	A	266	LEU	0	0.007	-0.003	43.743	0.104	0.104	0.000	0.000	0.000	0.000
174	A	267	ALA	0	0.022	0.008	46.790	0.095	0.095	0.000	0.000	0.000	0.000
175	A	268	LEU	0	-0.023	-0.020	49.738	0.123	0.123	0.000	0.000	0.000	0.000
176	A	269	MET	0	-0.100	-0.040	46.132	0.068	0.068	0.000	0.000	0.000	0.000
177	A	270	LYS	1	0.774	0.881	48.092	6.321	6.321	0.000	0.000	0.000	0.000
178	A	271	LEU	0	-0.024	0.011	52.515	0.080	0.080	0.000	0.000	0.000	0.000
179	A	272	PRO	0	-0.009	-0.002	55.806	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	273	GLN	0	-0.014	0.000	56.095	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	274	SER	0	0.012	-0.011	59.081	0.135	0.135	0.000	0.000	0.000	0.000
182	A	275	SER	0	-0.017	-0.005	58.594	-0.108	-0.108	0.000	0.000	0.000	0.000
183	A	276	ASN	0	-0.011	-0.005	56.366	0.079	0.079	0.000	0.000	0.000	0.000
184	A	277	VAL	0	0.022	0.014	57.105	-0.084	-0.084	0.000	0.000	0.000	0.000
185	A	278	SER	0	-0.021	-0.002	59.547	0.011	0.011	0.000	0.000	0.000	0.000
186	A	279	ALA	0	-0.002	0.012	56.468	0.026	0.026	0.000	0.000	0.000	0.000
187	A	280	ARG	1	0.809	0.887	57.527	5.029	5.029	0.000	0.000	0.000	0.000
188	A	281	MET	0	0.047	0.022	53.253	-0.123	-0.123	0.000	0.000	0.000	0.000
189	A	282	CYS	0	-0.037	-0.008	53.146	0.036	0.036	0.000	0.000	0.000	0.000
190	A	283	VAL	0	-0.030	-0.011	47.154	-0.119	-0.119	0.000	0.000	0.000	0.000
191	A	284	ILE	0	0.044	0.026	47.506	0.040	0.040	0.000	0.000	0.000	0.000
192	A	285	GLY	0	0.065	0.024	44.676	-0.166	-0.166	0.000	0.000	0.000	0.000
193	A	286	ALA	0	0.021	0.031	44.728	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	287	GLY	0	-0.013	-0.009	41.748	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	288	LYS	1	0.885	0.921	35.139	8.190	8.190	0.000	0.000	0.000	0.000
196	A	289	MET	0	0.053	0.048	36.653	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	290	GLY	0	0.148	0.082	40.311	0.069	0.069	0.000	0.000	0.000	0.000
198	A	291	LYS	1	0.776	0.860	43.194	6.764	6.764	0.000	0.000	0.000	0.000
199	A	292	LEU	0	-0.040	-0.020	39.292	0.084	0.084	0.000	0.000	0.000	0.000
200	A	293	VAL	0	0.016	0.022	43.479	0.043	0.043	0.000	0.000	0.000	0.000
201	A	294	ILE	0	0.036	0.019	45.582	0.100	0.100	0.000	0.000	0.000	0.000
202	A	295	LYS	1	0.948	0.975	42.591	6.876	6.876	0.000	0.000	0.000	0.000
203	A	296	HIS	0	-0.037	-0.043	45.232	0.011	0.011	0.000	0.000	0.000	0.000
204	A	297	LEU	0	0.031	0.009	47.319	0.081	0.081	0.000	0.000	0.000	0.000
205	A	298	MET	0	-0.011	0.012	50.613	0.116	0.116	0.000	0.000	0.000	0.000
206	A	299	ALA	0	-0.063	-0.031	48.703	0.085	0.085	0.000	0.000	0.000	0.000
207	A	300	LYS	1	0.775	0.873	48.444	6.141	6.141	0.000	0.000	0.000	0.000
208	A	301	GLY	0	0.002	0.012	52.488	0.075	0.075	0.000	0.000	0.000	0.000
209	A	302	CYS	0	-0.027	0.004	53.940	0.103	0.103	0.000	0.000	0.000	0.000
210	A	303	THR	0	0.051	0.011	55.801	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	304	LYS	1	0.810	0.888	57.659	5.033	5.033	0.000	0.000	0.000	0.000
212	A	305	VAL	0	-0.023	-0.007	52.060	-0.056	-0.056	0.000	0.000	0.000	0.000
213	A	306	VAL	0	0.022	0.016	55.302	0.034	0.034	0.000	0.000	0.000	0.000
214	A	307	VAL	0	-0.014	-0.003	49.860	-0.121	-0.121	0.000	0.000	0.000	0.000
215	A	308	VAL	0	0.040	0.026	50.878	0.054	0.054	0.000	0.000	0.000	0.000
216	A	309	ASN	0	-0.055	-0.057	46.819	-0.314	-0.314	0.000	0.000	0.000	0.000
217	A	310	ARG	1	0.981	0.990	44.793	6.684	6.684	0.000	0.000	0.000	0.000
218	A	311	SER	0	-0.082	-0.053	47.924	0.010	0.010	0.000	0.000	0.000	0.000
219	A	312	GLU	-1	-0.774	-0.879	50.046	-5.438	-5.438	0.000	0.000	0.000	0.000
220	A	313	GLU	-1	-0.807	-0.885	49.368	-6.028	-6.028	0.000	0.000	0.000	0.000
221	A	314	ARG	1	0.854	0.920	43.369	6.734	6.734	0.000	0.000	0.000	0.000
222	A	315	VAL	0	0.005	-0.005	48.520	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	316	SER	0	-0.011	-0.012	50.782	0.087	0.087	0.000	0.000	0.000	0.000
224	A	317	ALA	0	0.041	0.027	48.847	0.050	0.050	0.000	0.000	0.000	0.000
225	A	318	ILE	0	-0.031	-0.023	46.105	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	319	ARG	1	0.854	0.922	49.689	5.434	5.434	0.000	0.000	0.000	0.000
227	A	320	GLU	-1	-0.956	-0.968	52.537	-5.511	-5.511	0.000	0.000	0.000	0.000
228	A	321	GLU	-1	-0.832	-0.894	46.406	-6.467	-6.467	0.000	0.000	0.000	0.000
229	A	322	MET	0	-0.117	-0.049	46.640	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	323	PRO	0	0.053	0.025	52.430	0.048	0.048	0.000	0.000	0.000	0.000
231	A	324	GLY	0	-0.037	-0.010	55.292	0.098	0.098	0.000	0.000	0.000	0.000
232	A	325	ILE	0	-0.036	-0.022	52.843	0.033	0.033	0.000	0.000	0.000	0.000
233	A	326	GLU	-1	-0.794	-0.885	56.318	-5.029	-5.029	0.000	0.000	0.000	0.000
234	A	327	ILE	0	0.004	0.002	51.837	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	328	ILE	0	0.041	0.026	55.964	0.045	0.045	0.000	0.000	0.000	0.000
236	A	329	TYR	0	-0.061	-0.042	52.151	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	330	ARG	1	0.799	0.867	54.824	5.259	5.259	0.000	0.000	0.000	0.000
238	A	331	PRO	0	0.025	0.019	53.733	-0.143	-0.143	0.000	0.000	0.000	0.000
239	A	332	LEU	0	-0.037	-0.041	47.873	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	333	ASP	-1	-0.865	-0.940	52.113	-5.612	-5.612	0.000	0.000	0.000	0.000
241	A	334	GLU	-1	-0.783	-0.884	54.987	-5.098	-5.098	0.000	0.000	0.000	0.000
242	A	335	MET	0	-0.022	0.009	50.340	0.005	0.005	0.000	0.000	0.000	0.000
243	A	336	LEU	0	0.034	0.011	53.669	0.002	0.002	0.000	0.000	0.000	0.000
244	A	337	ALA	0	0.018	0.034	56.405	0.059	0.059	0.000	0.000	0.000	0.000
245	A	338	CYS	0	-0.023	-0.030	55.210	0.038	0.038	0.000	0.000	0.000	0.000
246	A	339	ALA	0	0.007	0.001	54.291	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	340	SER	0	-0.034	-0.026	56.015	0.044	0.044	0.000	0.000	0.000	0.000
248	A	341	GLU	-1	-0.886	-0.934	59.649	-4.982	-4.982	0.000	0.000	0.000	0.000
249	A	342	ALA	0	-0.009	0.001	55.630	0.029	0.029	0.000	0.000	0.000	0.000
250	A	343	ASP	-1	-0.753	-0.842	57.179	-5.104	-5.104	0.000	0.000	0.000	0.000
251	A	344	VAL	0	-0.006	-0.007	50.987	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	345	VAL	0	-0.012	-0.001	50.103	0.036	0.036	0.000	0.000	0.000	0.000
253	A	346	PHE	0	0.012	0.006	46.218	-0.120	-0.120	0.000	0.000	0.000	0.000
254	A	347	THR	0	-0.024	-0.023	44.147	0.095	0.095	0.000	0.000	0.000	0.000
255	A	348	SER	0	-0.035	-0.028	41.665	-0.135	-0.135	0.000	0.000	0.000	0.000
256	A	349	THR	0	-0.054	-0.042	41.748	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	350	ALA	0	-0.006	0.011	38.223	-0.108	-0.108	0.000	0.000	0.000	0.000
258	A	351	SER	0	-0.009	-0.029	39.664	0.177	0.177	0.000	0.000	0.000	0.000
259	A	352	GLU	-1	-0.928	-0.962	35.993	-8.254	-8.254	0.000	0.000	0.000	0.000
260	A	353	THR	0	-0.023	0.003	39.181	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	354	PRO	0	-0.028	-0.013	42.407	0.059	0.059	0.000	0.000	0.000	0.000
262	A	355	LEU	0	-0.052	-0.015	44.729	0.086	0.086	0.000	0.000	0.000	0.000
263	A	356	PHE	0	0.018	0.008	47.547	0.157	0.157	0.000	0.000	0.000	0.000
264	A	357	LEU	0	0.040	0.009	47.000	-0.175	-0.175	0.000	0.000	0.000	0.000
265	A	358	LYS	1	0.876	0.912	50.242	5.770	5.770	0.000	0.000	0.000	0.000
266	A	359	GLU	-1	-0.858	-0.924	52.888	-5.763	-5.763	0.000	0.000	0.000	0.000
267	A	360	HIS	0	-0.057	-0.025	51.078	0.035	0.035	0.000	0.000	0.000	0.000
268	A	361	VAL	0	-0.013	-0.021	52.418	0.027	0.027	0.000	0.000	0.000	0.000
269	A	362	GLU	-1	-0.898	-0.968	55.665	-5.430	-5.430	0.000	0.000	0.000	0.000
270	A	363	ASN	0	-0.082	-0.043	58.157	0.099	0.099	0.000	0.000	0.000	0.000
271	A	364	LEU	0	-0.013	0.022	55.869	0.064	0.064	0.000	0.000	0.000	0.000
272	A	365	PRO	0	-0.011	0.003	60.430	0.036	0.036	0.000	0.000	0.000	0.000
273	A	366	GLN	0	-0.036	-0.027	61.221	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	367	ALA	0	0.015	0.010	58.481	0.022	0.022	0.000	0.000	0.000	0.000
275	A	368	SER	0	0.022	0.000	60.623	0.065	0.065	0.000	0.000	0.000	0.000
276	A	369	PRO	0	0.022	-0.001	62.326	-0.073	-0.073	0.000	0.000	0.000	0.000
277	A	370	GLU	-1	-0.908	-0.956	63.829	-4.698	-4.698	0.000	0.000	0.000	0.000
278	A	371	VAL	0	-0.072	-0.037	58.796	-0.043	-0.043	0.000	0.000	0.000	0.000
279	A	372	GLY	0	0.009	-0.013	58.819	-0.110	-0.110	0.000	0.000	0.000	0.000
280	A	373	GLY	0	-0.047	-0.003	60.597	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	374	LEU	0	-0.022	-0.002	55.929	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	375	ARG	1	0.797	0.899	54.214	5.340	5.340	0.000	0.000	0.000	0.000
283	A	376	HIS	0	0.042	0.030	51.082	-0.200	-0.200	0.000	0.000	0.000	0.000
284	A	377	PHE	0	0.028	0.006	48.628	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	378	VAL	0	-0.029	-0.021	44.560	-0.097	-0.097	0.000	0.000	0.000	0.000
286	A	379	ASP	-1	-0.731	-0.857	42.512	-7.196	-7.196	0.000	0.000	0.000	0.000
287	A	380	ILE	0	-0.050	-0.049	39.261	-0.146	-0.146	0.000	0.000	0.000	0.000
288	A	381	SER	0	-0.073	-0.042	38.035	-0.197	-0.197	0.000	0.000	0.000	0.000
289	A	382	VAL	0	-0.046	-0.015	33.255	0.001	0.001	0.000	0.000	0.000	0.000
290	A	383	PRO	0	0.001	-0.016	34.673	-0.205	-0.205	0.000	0.000	0.000	0.000
291	A	384	ARG	1	0.774	0.877	37.136	7.753	7.753	0.000	0.000	0.000	0.000
292	A	385	ASN	0	-0.004	0.004	40.422	0.167	0.167	0.000	0.000	0.000	0.000
293	A	386	VAL	0	-0.002	0.000	43.581	0.182	0.182	0.000	0.000	0.000	0.000
294	A	387	GLY	0	0.040	0.021	44.286	-0.145	-0.145	0.000	0.000	0.000	0.000
295	A	388	SER	0	0.008	-0.019	42.842	0.118	0.118	0.000	0.000	0.000	0.000
296	A	389	CYS	0	0.002	0.028	45.675	0.057	0.057	0.000	0.000	0.000	0.000
297	A	390	VAL	0	0.020	0.011	48.870	0.137	0.137	0.000	0.000	0.000	0.000
298	A	391	GLY	0	-0.021	-0.011	49.231	0.098	0.098	0.000	0.000	0.000	0.000
299	A	392	GLU	-1	-0.890	-0.936	50.349	-5.952	-5.952	0.000	0.000	0.000	0.000
300	A	393	VAL	0	-0.036	-0.005	53.219	0.128	0.128	0.000	0.000	0.000	0.000
301	A	394	GLU	-1	-0.830	-0.890	55.478	-5.504	-5.504	0.000	0.000	0.000	0.000
302	A	395	THR	0	-0.011	-0.013	57.411	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	396	ALA	0	-0.013	-0.002	53.830	0.021	0.021	0.000	0.000	0.000	0.000
304	A	397	ARG	1	0.810	0.890	51.052	5.660	5.660	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.007	0.003	45.829	0.007	0.007	0.000	0.000	0.000	0.000
306	A	399	TYR	0	-0.018	-0.012	45.013	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	400	ASN	0	-0.013	-0.027	39.062	-0.211	-0.211	0.000	0.000	0.000	0.000
308	A	401	VAL	0	0.049	0.016	35.075	0.001	0.001	0.000	0.000	0.000	0.000
309	A	402	ASP	-1	-0.811	-0.889	35.376	-8.679	-8.679	0.000	0.000	0.000	0.000
310	A	403	ASP	-1	-0.763	-0.869	37.666	-7.219	-7.219	0.000	0.000	0.000	0.000
311	A	404	LEU	0	-0.029	-0.005	38.247	0.108	0.108	0.000	0.000	0.000	0.000
312	A	405	LYS	1	0.799	0.904	34.692	8.442	8.442	0.000	0.000	0.000	0.000
313	A	406	GLU	-1	-0.820	-0.888	38.740	-6.522	-6.522	0.000	0.000	0.000	0.000
314	A	407	VAL	0	-0.042	-0.021	41.353	0.123	0.123	0.000	0.000	0.000	0.000
315	A	408	VAL	0	-0.008	-0.006	36.802	-0.111	-0.111	0.000	0.000	0.000	0.000
316	A	409	ALA	0	-0.040	-0.012	39.424	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	410	ALA	0	0.030	0.018	39.924	0.119	0.119	0.000	0.000	0.000	0.000
318	A	411	ASN	0	-0.025	-0.019	41.758	-0.123	-0.123	0.000	0.000	0.000	0.000
319	A	412	LYS	1	0.864	0.926	35.674	7.931	7.931	0.000	0.000	0.000	0.000
320	A	413	GLU	-1	-0.730	-0.854	39.841	-7.464	-7.464	0.000	0.000	0.000	0.000
321	A	414	ASP	-1	-0.862	-0.946	36.447	-7.924	-7.924	0.000	0.000	0.000	0.000
322	A	415	ARG	1	0.908	0.947	35.005	7.324	7.324	0.000	0.000	0.000	0.000
323	A	416	MET	0	0.020	0.008	32.177	-0.162	-0.162	0.000	0.000	0.000	0.000
324	A	417	ARG	1	0.850	0.938	33.147	7.295	7.295	0.000	0.000	0.000	0.000
325	A	418	LYS	1	0.911	0.956	33.651	7.389	7.389	0.000	0.000	0.000	0.000
326	A	419	ALA	0	0.014	0.019	30.308	-0.204	-0.204	0.000	0.000	0.000	0.000
327	A	420	MET	0	0.009	-0.006	27.748	-0.411	-0.411	0.000	0.000	0.000	0.000
328	A	421	GLU	-1	-0.854	-0.944	29.315	-8.218	-8.218	0.000	0.000	0.000	0.000
329	A	422	ALA	0	0.056	0.031	27.780	-0.199	-0.199	0.000	0.000	0.000	0.000
330	A	423	GLN	0	0.012	-0.011	23.285	-0.572	-0.572	0.000	0.000	0.000	0.000
331	A	424	THR	0	-0.062	-0.015	24.462	-0.369	-0.369	0.000	0.000	0.000	0.000
332	A	425	ILE	0	0.042	0.030	24.399	-0.374	-0.374	0.000	0.000	0.000	0.000
333	A	426	ILE	0	-0.034	-0.015	21.059	-0.403	-0.403	0.000	0.000	0.000	0.000
334	A	427	THR	0	-0.036	-0.036	20.050	-0.555	-0.555	0.000	0.000	0.000	0.000
335	A	428	GLU	-1	-0.842	-0.900	19.489	-11.324	-11.324	0.000	0.000	0.000	0.000
336	A	429	GLU	-1	-0.778	-0.897	19.338	-12.179	-12.179	0.000	0.000	0.000	0.000
337	A	430	SER	0	-0.047	-0.048	16.220	-0.762	-0.762	0.000	0.000	0.000	0.000
338	A	431	THR	0	-0.090	-0.045	14.741	-0.943	-0.943	0.000	0.000	0.000	0.000
339	A	432	GLN	0	-0.017	-0.008	14.821	-0.757	-0.757	0.000	0.000	0.000	0.000
340	A	433	PHE	0	-0.015	0.002	11.988	-0.549	-0.549	0.000	0.000	0.000	0.000
341	A	434	GLU	-1	-0.778	-0.895	9.174	-22.710	-22.710	0.000	0.000	0.000	0.000
342	A	435	ALA	0	0.048	0.039	10.125	-1.254	-1.254	0.000	0.000	0.000	0.000
343	A	436	TRP	0	-0.038	-0.018	12.309	-0.508	-0.508	0.000	0.000	0.000	0.000
344	A	437	ARG	1	0.793	0.873	5.536	27.171	27.171	0.000	0.000	0.000	0.000
345	A	438	ASP	-1	-0.882	-0.931	7.477	-26.296	-26.296	0.000	0.000	0.000	0.000
346	A	439	SER	0	-0.037	-0.018	8.675	-0.180	-0.180	0.000	0.000	0.000	0.000
347	A	440	LEU	0	-0.077	-0.027	8.370	0.897	0.897	0.000	0.000	0.000	0.000
348	A	441	GLU	-1	-0.883	-0.936	3.184	-43.126	-41.834	0.035	-0.663	-0.663	-0.006
349	A	442	THR	0	-0.011	-0.028	7.524	-0.116	-0.116	0.000	0.000	0.000	0.000
350	A	443	VAL	0	-0.031	-0.007	10.880	1.161	1.161	0.000	0.000	0.000	0.000
351	A	444	PRO	0	-0.032	-0.026	8.927	1.543	1.543	0.000	0.000	0.000	0.000
352	A	445	THR	0	0.024	0.004	11.649	0.880	0.880	0.000	0.000	0.000	0.000
353	A	446	ILE	0	0.044	0.021	13.868	1.151	1.151	0.000	0.000	0.000	0.000
354	A	447	LYS	1	0.942	0.968	14.684	19.302	19.302	0.000	0.000	0.000	0.000
355	A	448	LYS	1	0.902	0.934	13.487	22.002	22.002	0.000	0.000	0.000	0.000
356	A	449	LEU	0	0.016	0.029	17.513	0.766	0.766	0.000	0.000	0.000	0.000
357	A	450	ARG	1	0.953	0.962	19.777	13.024	13.024	0.000	0.000	0.000	0.000
358	A	451	ALA	0	-0.017	0.001	20.373	0.553	0.553	0.000	0.000	0.000	0.000
359	A	452	TYR	0	-0.009	-0.010	21.160	0.535	0.535	0.000	0.000	0.000	0.000
360	A	453	ALA	0	0.026	0.005	22.983	0.504	0.504	0.000	0.000	0.000	0.000
361	A	454	GLU	-1	-0.806	-0.868	25.625	-9.803	-9.803	0.000	0.000	0.000	0.000
362	A	455	ARG	1	0.936	0.963	22.823	13.210	13.210	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.013	0.013	25.936	0.338	0.338	0.000	0.000	0.000	0.000
364	A	457	ARG	1	0.766	0.837	29.147	9.873	9.873	0.000	0.000	0.000	0.000
365	A	458	VAL	0	-0.021	-0.003	30.901	0.339	0.339	0.000	0.000	0.000	0.000
366	A	459	ALA	0	0.052	0.028	31.372	0.285	0.285	0.000	0.000	0.000	0.000
367	A	460	GLU	-1	-0.855	-0.913	33.182	-8.865	-8.865	0.000	0.000	0.000	0.000
368	A	461	LEU	0	-0.027	-0.012	35.205	0.304	0.304	0.000	0.000	0.000	0.000
369	A	462	GLU	-1	-0.948	-0.989	34.775	-8.884	-8.884	0.000	0.000	0.000	0.000
370	A	463	LYS	1	0.775	0.877	34.950	9.119	9.119	0.000	0.000	0.000	0.000
371	A	464	CYS	0	-0.085	-0.030	39.456	0.229	0.229	0.000	0.000	0.000	0.000
372	A	465	MET	0	-0.040	-0.005	40.899	0.319	0.319	0.000	0.000	0.000	0.000
373	A	479	ALA	0	0.042	0.013	42.191	0.022	0.022	0.000	0.000	0.000	0.000
374	A	480	VAL	0	0.071	0.029	40.815	-0.155	-0.155	0.000	0.000	0.000	0.000
375	A	481	ASP	-1	-0.770	-0.838	36.567	-8.817	-8.817	0.000	0.000	0.000	0.000
376	A	482	ASP	-1	-0.898	-0.954	36.356	-8.390	-8.390	0.000	0.000	0.000	0.000
377	A	483	LEU	0	0.026	0.013	36.509	-0.195	-0.195	0.000	0.000	0.000	0.000
378	A	484	SER	0	-0.013	-0.016	34.416	-0.206	-0.206	0.000	0.000	0.000	0.000
379	A	485	ARG	1	0.854	0.912	32.164	8.656	8.656	0.000	0.000	0.000	0.000
380	A	486	GLY	0	0.036	0.022	31.937	-0.286	-0.286	0.000	0.000	0.000	0.000
381	A	487	ILE	0	-0.025	-0.022	32.674	-0.157	-0.157	0.000	0.000	0.000	0.000
382	A	488	VAL	0	0.023	0.016	27.601	-0.242	-0.242	0.000	0.000	0.000	0.000
383	A	489	ASN	0	-0.043	-0.047	27.821	-0.653	-0.653	0.000	0.000	0.000	0.000
384	A	490	ARG	1	0.945	0.975	28.381	8.361	8.361	0.000	0.000	0.000	0.000
385	A	491	PHE	0	-0.008	0.015	26.197	-0.051	-0.051	0.000	0.000	0.000	0.000
386	A	492	LEU	0	-0.020	-0.027	23.152	-0.359	-0.359	0.000	0.000	0.000	0.000
387	A	493	HIS	0	0.020	0.004	24.063	-0.667	-0.667	0.000	0.000	0.000	0.000
388	A	494	GLY	0	0.018	0.041	25.172	-0.059	-0.059	0.000	0.000	0.000	0.000
389	A	495	PRO	0	0.009	-0.014	21.301	-0.306	-0.306	0.000	0.000	0.000	0.000
390	A	496	MET	0	-0.042	-0.007	19.669	-0.383	-0.383	0.000	0.000	0.000	0.000
391	A	497	GLN	0	-0.031	-0.003	19.603	-0.259	-0.259	0.000	0.000	0.000	0.000
392	A	498	HIS	0	-0.079	-0.035	17.233	-0.856	-0.856	0.000	0.000	0.000	0.000
393	A	512	THR	0	0.051	0.012	14.252	0.231	0.231	0.000	0.000	0.000	0.000
394	A	513	LEU	0	0.050	0.025	8.660	-0.074	-0.074	0.000	0.000	0.000	0.000
395	A	514	GLU	-1	-0.878	-0.927	12.797	-19.798	-19.798	0.000	0.000	0.000	0.000
396	A	515	ASN	0	0.018	0.007	15.684	0.024	0.024	0.000	0.000	0.000	0.000
397	A	516	MET	0	0.026	0.042	8.413	0.995	0.995	0.000	0.000	0.000	0.000
398	A	517	HIS	0	0.008	-0.012	9.717	-1.735	-1.735	0.000	0.000	0.000	0.000
399	A	518	ALA	0	-0.051	-0.010	13.723	0.263	0.263	0.000	0.000	0.000	0.000
400	A	519	LEU	0	0.057	0.015	16.848	0.255	0.255	0.000	0.000	0.000	0.000
401	A	520	ASN	0	-0.079	-0.044	11.576	-0.892	-0.892	0.000	0.000	0.000	0.000
402	A	521	ARG	1	0.912	0.959	13.964	19.010	19.010	0.000	0.000	0.000	0.000
403	A	522	MET	0	-0.033	-0.003	16.322	0.648	0.648	0.000	0.000	0.000	0.000
404	A	523	TYR	0	0.001	0.002	18.622	0.701	0.701	0.000	0.000	0.000	0.000
405	A	524	GLY	0	-0.053	-0.029	14.865	-0.583	-0.583	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:ARG)