FMO DATABASE

FMODB ID: 76KJK

Calculation Name: 2FIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FIQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8X7H4

Base Structure: X-ray

Registration Date: 2023-09-23

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	410
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7372012.947492
FMO2-HF: Nuclear repulsion	7209023.519834
FMO2-HF: Total energy	-162989.427659
FMO2-MP2: Total energy	-163461.662775

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:1:MET)

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

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.
-25.78	-25.264	23.03	-10.268	-13.277	0.066

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.120 / q_NPA : 0.072

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	3	THR	0	0.015	0.012	2.842	-3.160	0.253	0.233	-1.564	-2.082	-0.001
4	A	4	LEU	0	0.011	0.024	2.310	-0.336	0.989	0.981	-0.739	-1.567	-0.001
5	A	5	ILE	0	0.047	0.015	3.881	1.277	1.776	0.000	-0.121	-0.379	0.000
6	A	6	ALA	0	-0.003	0.000	6.088	1.025	1.025	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.750	0.835	6.999	0.959	0.959	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.011	0.001	8.049	0.403	0.403	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.777	0.887	9.890	1.535	1.535	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.048	-0.011	11.683	0.179	0.179	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.009	-0.001	13.158	0.146	0.146	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.841	-0.876	10.998	-0.388	-0.388	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.046	-0.025	11.914	-0.199	-0.199	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.001	0.001	7.011	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.018	0.014	7.882	-0.312	-0.312	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.091	-0.059	3.642	0.030	0.314	0.009	-0.059	-0.233	0.000
17	A	17	CYS	0	-0.023	-0.001	6.901	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.040	-0.055	8.545	0.338	0.338	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.051	0.012	9.789	-0.135	-0.135	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.040	-0.008	12.837	0.036	0.036	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.010	-0.009	15.169	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.037	0.015	17.363	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.029	0.016	19.746	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.058	0.023	20.287	0.046	0.046	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.067	0.028	20.500	0.053	0.053	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.000	0.004	17.754	0.027	0.027	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.007	0.004	15.142	0.063	0.063	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.847	-0.924	16.055	0.629	0.629	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.004	-0.014	17.812	0.068	0.068	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.015	-0.020	13.413	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.031	-0.009	11.683	0.144	0.144	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.013	-0.009	14.158	0.081	0.081	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.051	-0.013	14.614	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.787	-0.866	11.445	1.098	1.098	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.891	0.968	13.149	-0.654	-0.654	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.018	-0.016	14.870	0.150	0.150	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.030	-0.024	11.996	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.019	-0.003	10.318	0.072	0.072	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.849	0.925	7.713	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.878	0.930	2.130	-21.864	-28.875	18.788	-6.593	-5.184	0.074
41	A	41	VAL	0	0.011	0.017	5.587	-0.985	-0.985	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.046	-0.006	5.196	0.594	0.594	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.019	0.015	7.877	-0.456	-0.456	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.741	-0.834	9.111	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.015	0.026	12.565	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.030	0.002	15.658	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.040	0.015	18.277	0.038	0.038	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.025	-0.014	20.388	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.044	0.046	18.715	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.006	0.024	17.500	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.050	0.019	19.832	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.019	-0.012	21.711	0.036	0.036	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.042	-0.022	23.515	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.038	0.031	24.321	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.060	-0.022	24.049	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.005	-0.023	23.216	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.051	-0.049	22.211	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.003	0.017	25.169	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.045	-0.010	20.822	0.028	0.028	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.008	-0.039	21.285	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.008	-0.017	16.063	0.043	0.043	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.011	-0.002	16.511	0.071	0.071	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.819	-0.866	17.783	0.297	0.297	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.015	-0.008	13.736	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.820	0.906	12.420	-0.437	-0.437	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.785	-0.892	15.064	0.772	0.772	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.022	0.000	17.716	0.030	0.030	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.000	12.679	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.027	-0.038	10.721	0.093	0.093	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.022	0.030	15.791	0.027	0.027	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.021	-0.009	17.574	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.007	-0.003	14.103	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.777	-0.863	16.092	0.909	0.909	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.880	0.959	18.385	-0.578	-0.578	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.015	-0.001	16.837	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.033	-0.010	18.090	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.050	-0.032	9.269	0.066	0.066	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.021	0.008	10.890	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.860	0.893	10.413	-0.502	-0.502	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.838	-0.915	6.886	2.493	2.493	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.701	0.829	5.607	0.279	0.478	-0.001	-0.014	-0.184	0.000
82	A	82	ILE	0	0.002	0.002	6.567	0.238	0.238	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.056	-0.020	2.236	-0.042	0.515	2.515	-0.545	-2.527	0.001
84	A	84	LEU	0	0.053	0.024	5.559	-0.549	-0.549	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.010	-0.017	8.113	-0.289	-0.289	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.012	0.000	9.932	0.082	0.082	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.836	-0.924	12.654	-0.307	-0.307	0.000	0.000	0.000	0.000
88	A	88	HIS	1	0.732	0.823	14.809	0.266	0.266	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.015	0.008	14.638	0.046	0.046	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.039	0.013	17.948	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.034	0.010	21.229	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.019	0.020	22.172	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.038	-0.016	24.692	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.004	-0.009	23.562	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.023	0.003	27.442	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.036	-0.017	30.072	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.854	-0.893	31.797	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.028	0.014	33.156	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.065	0.015	30.202	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.894	-0.938	30.317	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.012	0.012	30.829	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.029	0.012	28.436	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.006	0.002	24.060	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.958	-0.965	25.835	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.852	0.906	26.289	0.048	0.048	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.000	-0.020	22.478	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.008	-0.008	21.455	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.808	-0.899	21.214	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.049	0.000	19.297	0.022	0.022	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.005	-0.009	16.085	0.020	0.020	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.891	0.950	16.299	0.141	0.141	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.062	-0.027	17.039	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.005	-0.022	13.543	0.046	0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.014	12.113	0.050	0.050	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.883	0.927	12.463	0.083	0.083	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.050	-0.014	14.250	0.045	0.045	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.015	-0.005	10.127	0.143	0.143	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.029	0.000	8.495	0.180	0.180	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.013	0.011	4.262	-0.078	0.007	-0.001	-0.004	-0.080	0.000
120	A	120	LYS	1	0.758	0.861	5.718	0.151	0.151	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.013	-0.007	7.507	0.301	0.301	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.040	-0.010	10.985	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.058	-0.020	13.092	0.099	0.099	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.736	-0.839	16.242	-0.318	-0.318	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.018	-0.015	19.256	0.045	0.045	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.059	-0.061	22.450	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.040	-0.001	21.752	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.042	-0.032	26.933	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.065	-0.029	29.130	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.029	0.009	31.716	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.035	-0.026	35.455	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.750	-0.830	31.278	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.020	-0.002	33.600	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.016	0.036	33.150	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.010	-0.013	30.468	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.034	-0.004	27.364	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.016	0.020	30.177	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.033	0.000	26.778	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.841	-0.938	25.935	-0.298	-0.298	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.024	0.018	27.005	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.009	0.001	22.491	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.025	-0.003	22.146	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.916	-0.968	22.385	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.812	0.870	24.096	0.187	0.187	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.044	0.025	18.784	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.002	-0.001	19.295	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.048	-0.025	20.905	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.004	0.000	18.815	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.012	0.012	14.994	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.028	0.003	17.400	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.010	-0.003	19.546	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.020	0.012	14.194	0.030	0.030	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.745	-0.856	13.666	-0.856	-0.856	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.080	-0.034	16.055	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.032	-0.020	15.986	0.039	0.039	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.047	0.009	12.471	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.019	-0.018	12.687	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.844	-0.939	12.651	-0.441	-0.441	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.043	-0.025	9.346	-0.114	-0.114	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.043	0.030	8.236	-0.304	-0.304	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.858	0.936	8.437	0.278	0.278	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.922	-0.952	8.336	-1.364	-1.364	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.064	-0.046	2.901	-4.178	-3.013	0.506	-0.629	-1.041	-0.007
164	A	164	LEU	0	-0.018	0.016	5.241	-0.431	-0.431	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.049	-0.017	4.962	-0.618	-0.618	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.030	-0.050	7.217	0.327	0.327	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.008	0.001	9.329	-0.202	-0.202	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.027	0.014	11.624	0.139	0.139	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.063	0.025	15.371	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.032	-0.027	17.684	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.697	-0.833	18.567	-0.273	-0.273	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.052	-0.021	20.379	0.024	0.024	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.015	0.020	23.795	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.004	-0.001	26.433	0.021	0.021	0.000	0.000	0.000	0.000
175	A	185	VAL	0	-0.022	-0.007	24.873	0.000	0.000	0.000	0.000	0.000	0.000
176	A	186	HIS	0	-0.013	-0.019	26.717	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	187	ILE	0	-0.003	0.013	23.178	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	188	THR	0	0.005	0.006	21.381	0.004	0.004	0.000	0.000	0.000	0.000
179	A	189	HIS	1	0.907	0.970	23.785	0.240	0.240	0.000	0.000	0.000	0.000
180	A	190	VAL	0	0.080	0.036	23.073	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.852	-0.938	23.940	-0.312	-0.312	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.870	-0.932	24.752	-0.292	-0.292	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.005	0.010	19.862	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.008	0.005	21.087	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	195	ASN	0	0.030	0.021	23.078	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	196	THR	0	-0.007	-0.007	19.763	0.010	0.010	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.025	0.020	17.105	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	198	ARG	1	0.826	0.916	20.224	0.318	0.318	0.000	0.000	0.000	0.000
189	A	199	THR	0	-0.028	-0.039	23.393	0.000	0.000	0.000	0.000	0.000	0.000
190	A	200	HIS	0	0.041	0.011	18.487	0.012	0.012	0.000	0.000	0.000	0.000
191	A	201	GLN	0	-0.007	-0.006	19.530	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	202	LYS	1	0.899	0.944	21.149	0.334	0.334	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.022	0.022	22.695	0.020	0.020	0.000	0.000	0.000	0.000
194	A	204	PHE	0	0.025	-0.006	15.608	0.017	0.017	0.000	0.000	0.000	0.000
195	A	205	ILE	0	-0.019	-0.006	21.304	0.014	0.014	0.000	0.000	0.000	0.000
196	A	206	ALA	0	-0.028	-0.004	23.657	0.021	0.021	0.000	0.000	0.000	0.000
197	A	207	ARG	1	0.881	0.955	23.095	0.321	0.321	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.024	0.011	23.925	0.003	0.003	0.000	0.000	0.000	0.000
199	A	209	LEU	0	-0.040	-0.013	18.593	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	210	THR	0	-0.011	-0.026	18.739	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.801	-0.874	13.655	-1.019	-1.019	0.000	0.000	0.000	0.000
202	A	212	ALA	0	0.074	0.046	14.175	-0.119	-0.119	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.009	0.002	13.729	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	214	THR	0	-0.118	-0.066	13.556	-0.103	-0.103	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.759	0.841	9.797	0.913	0.913	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.028	-0.006	9.494	-0.181	-0.181	0.000	0.000	0.000	0.000
207	A	217	ILE	0	-0.035	-0.017	5.198	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	218	ALA	0	-0.001	-0.004	8.845	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.016	-0.004	10.808	0.126	0.126	0.000	0.000	0.000	0.000
210	A	220	VAL	0	-0.018	0.001	13.816	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.028	-0.007	15.512	0.040	0.040	0.000	0.000	0.000	0.000
212	A	222	GLN	0	0.020	0.010	17.896	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	223	PRO	0	0.008	0.000	17.540	0.007	0.007	0.000	0.000	0.000	0.000
214	A	224	GLY	0	-0.004	-0.008	20.401	0.016	0.016	0.000	0.000	0.000	0.000
215	A	225	VAL	0	-0.057	-0.032	18.726	0.014	0.014	0.000	0.000	0.000	0.000
216	A	226	GLU	-1	-0.851	-0.945	22.122	-0.157	-0.157	0.000	0.000	0.000	0.000
217	A	227	PHE	0	-0.035	0.001	21.151	0.014	0.014	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.835	-0.896	26.011	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	229	HIS	0	-0.028	-0.039	28.584	0.018	0.018	0.000	0.000	0.000	0.000
220	A	230	SER	0	0.000	-0.005	31.278	0.014	0.014	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.051	-0.020	30.563	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	232	ILE	0	0.022	0.018	24.864	0.001	0.001	0.000	0.000	0.000	0.000
223	A	233	ILE	0	-0.026	-0.010	25.799	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	234	HIS	0	0.027	0.008	24.547	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	235	TYR	0	0.003	-0.037	20.100	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	236	GLN	0	-0.043	-0.025	23.203	0.019	0.019	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.034	0.024	22.554	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	238	GLN	0	-0.033	-0.021	23.729	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.905	-0.960	26.314	-0.196	-0.196	0.000	0.000	0.000	0.000
230	A	240	ALA	0	-0.010	0.006	21.062	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	241	GLN	0	-0.061	-0.030	21.777	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	242	ALA	0	0.021	0.016	22.941	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	243	LEU	0	0.001	-0.007	19.711	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.021	0.034	18.166	-0.065	-0.065	0.000	0.000	0.000	0.000
235	A	245	GLN	0	0.042	0.003	18.550	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	246	TRP	0	-0.024	0.004	18.182	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	247	ILE	0	-0.025	-0.007	14.358	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	248	GLU	-1	-0.838	-0.894	16.161	-0.699	-0.699	0.000	0.000	0.000	0.000
239	A	249	ASN	0	-0.058	-0.018	17.424	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.027	-0.021	15.511	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.964	0.977	11.639	1.186	1.186	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.062	-0.020	11.027	-0.261	-0.261	0.000	0.000	0.000	0.000
243	A	253	VAL	0	0.014	0.023	7.671	0.077	0.077	0.000	0.000	0.000	0.000
244	A	254	TYR	0	-0.002	-0.039	10.971	0.051	0.051	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.744	-0.852	9.716	-0.831	-0.831	0.000	0.000	0.000	0.000
246	A	256	ALA	0	0.023	0.010	11.750	0.093	0.093	0.000	0.000	0.000	0.000
247	A	257	HIS	1	0.785	0.855	13.497	0.374	0.374	0.000	0.000	0.000	0.000
248	A	258	SER	0	0.020	0.013	16.319	0.002	0.002	0.000	0.000	0.000	0.000
249	A	259	THR	0	0.062	0.030	15.061	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	260	ASP	-1	-0.789	-0.876	17.907	0.053	0.053	0.000	0.000	0.000	0.000
251	A	261	TYR	0	-0.012	-0.036	19.923	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	262	GLN	0	0.022	0.021	19.755	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	263	THR	0	0.031	0.012	21.791	0.022	0.022	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.956	0.967	19.737	-0.116	-0.116	0.000	0.000	0.000	0.000
255	A	265	THR	0	-0.011	-0.007	19.633	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	266	ALA	0	0.053	0.038	20.547	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	267	TYR	0	-0.001	-0.022	15.672	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	268	TRP	0	0.011	0.014	15.582	-0.077	-0.077	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.847	-0.919	16.900	-0.267	-0.267	0.000	0.000	0.000	0.000
260	A	270	LEU	0	-0.036	-0.003	15.345	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	271	VAL	0	-0.001	-0.004	11.381	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	272	ARG	1	0.770	0.849	13.670	0.204	0.204	0.000	0.000	0.000	0.000
263	A	273	ASP	-1	-0.810	-0.845	16.368	-0.414	-0.414	0.000	0.000	0.000	0.000
264	A	274	HIS	1	0.815	0.865	13.005	0.780	0.780	0.000	0.000	0.000	0.000
265	A	275	PHE	0	0.001	0.012	12.475	-0.156	-0.156	0.000	0.000	0.000	0.000
266	A	276	ALA	0	0.028	0.017	8.580	0.099	0.099	0.000	0.000	0.000	0.000
267	A	277	ILE	0	-0.031	0.000	5.993	-0.180	-0.180	0.000	0.000	0.000	0.000
268	A	278	LEU	0	-0.006	-0.001	8.551	0.121	0.121	0.000	0.000	0.000	0.000
269	A	279	LYS	1	0.739	0.844	10.767	0.388	0.388	0.000	0.000	0.000	0.000
270	A	280	VAL	0	-0.043	-0.009	13.005	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	281	GLY	0	0.001	-0.023	15.580	0.058	0.058	0.000	0.000	0.000	0.000
272	A	282	PRO	0	-0.010	-0.010	18.236	0.034	0.034	0.000	0.000	0.000	0.000
273	A	283	ALA	0	0.074	0.039	19.918	0.013	0.013	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.041	-0.017	15.909	0.019	0.019	0.000	0.000	0.000	0.000
275	A	285	THR	0	-0.012	-0.045	20.611	0.025	0.025	0.000	0.000	0.000	0.000
276	A	286	PHE	0	-0.007	0.018	23.527	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	287	ALA	0	-0.009	-0.006	23.351	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	288	LEU	0	0.009	0.003	24.414	0.002	0.002	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.865	0.960	26.070	-0.111	-0.111	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.859	-0.919	28.673	0.108	0.108	0.000	0.000	0.000	0.000
281	A	291	ALA	0	-0.004	0.002	28.308	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	292	ILE	0	-0.011	-0.001	29.742	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	293	PHE	0	0.009	-0.012	32.227	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	294	ALA	0	0.031	0.019	33.454	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	295	LEU	0	-0.010	-0.013	31.826	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	296	ALA	0	0.080	0.031	35.821	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	297	GLN	0	-0.083	-0.031	38.152	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	298	ILE	0	0.025	0.007	36.802	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.744	-0.845	39.468	0.125	0.125	0.000	0.000	0.000	0.000
290	A	300	GLN	0	-0.057	-0.042	41.336	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	301	GLU	-1	-0.908	-0.929	44.038	0.088	0.088	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.033	-0.012	41.417	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	303	ILE	0	-0.019	0.015	42.167	0.000	0.000	0.000	0.000	0.000	0.000
294	A	304	ALA	0	0.014	0.020	45.626	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	305	PRO	0	0.009	-0.017	48.003	0.003	0.003	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.897	-0.954	49.209	0.091	0.091	0.000	0.000	0.000	0.000
297	A	307	ASN	0	-0.044	-0.033	45.793	0.005	0.005	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.826	0.939	44.042	-0.087	-0.087	0.000	0.000	0.000	0.000
299	A	309	SER	0	-0.003	-0.036	40.027	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.006	0.002	42.070	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	311	CYS	0	-0.017	-0.016	37.343	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	312	LEU	0	0.030	0.016	36.822	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	313	ALA	0	0.014	0.008	39.309	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	314	VAL	0	-0.010	0.002	38.647	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	315	ILE	0	-0.037	-0.029	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.827	-0.896	37.512	0.059	0.059	0.000	0.000	0.000	0.000
307	A	317	GLU	-1	-0.803	-0.873	39.658	0.067	0.067	0.000	0.000	0.000	0.000
308	A	318	VAL	0	0.000	-0.003	36.532	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	319	MET	0	-0.037	-0.006	33.174	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.025	-0.006	37.483	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	321	ASP	-1	-0.878	-0.927	40.938	0.048	0.048	0.000	0.000	0.000	0.000
312	A	322	GLU	-1	-0.935	-0.934	37.049	0.079	0.079	0.000	0.000	0.000	0.000
313	A	323	PRO	0	0.062	0.042	36.734	0.003	0.003	0.000	0.000	0.000	0.000
314	A	324	GLN	0	0.029	0.009	35.143	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	325	TYR	0	-0.043	-0.022	30.370	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	326	TRP	0	0.018	-0.015	31.170	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.971	0.993	33.532	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	328	LYS	1	0.878	0.943	31.472	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	329	TYR	0	-0.056	-0.028	28.138	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	330	TYR	0	-0.001	0.013	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	331	ARG	1	0.821	0.873	36.091	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	332	THR	0	-0.011	-0.018	39.570	0.004	0.004	0.000	0.000	0.000	0.000
323	A	333	GLY	0	0.018	0.025	42.916	0.003	0.003	0.000	0.000	0.000	0.000
324	A	334	PHE	0	0.069	0.028	43.404	0.001	0.001	0.000	0.000	0.000	0.000
325	A	335	ASN	0	0.054	0.024	43.300	0.006	0.006	0.000	0.000	0.000	0.000
326	A	336	ASP	-1	-0.849	-0.921	41.267	0.013	0.013	0.000	0.000	0.000	0.000
327	A	337	SER	0	-0.041	-0.021	39.181	0.002	0.002	0.000	0.000	0.000	0.000
328	A	338	LEU	0	0.022	0.011	38.281	0.004	0.004	0.000	0.000	0.000	0.000
329	A	339	LEU	0	-0.018	-0.006	38.106	0.006	0.006	0.000	0.000	0.000	0.000
330	A	340	ASP	-1	-0.782	-0.867	35.004	0.017	0.017	0.000	0.000	0.000	0.000
331	A	341	ILE	0	-0.023	-0.032	33.749	0.006	0.006	0.000	0.000	0.000	0.000
332	A	342	ARG	1	0.774	0.876	33.465	-0.052	-0.052	0.000	0.000	0.000	0.000
333	A	343	TYR	0	-0.025	-0.030	32.511	0.008	0.008	0.000	0.000	0.000	0.000
334	A	344	SER	0	0.017	0.029	31.096	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	345	LEU	0	0.021	0.001	26.639	0.012	0.012	0.000	0.000	0.000	0.000
336	A	346	SER	0	0.008	0.023	26.031	0.010	0.010	0.000	0.000	0.000	0.000
337	A	347	ASP	-1	-0.780	-0.870	24.818	0.137	0.137	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.861	0.934	26.450	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	349	ILE	0	0.093	0.038	29.127	0.004	0.004	0.000	0.000	0.000	0.000
340	A	350	ARG	1	0.800	0.894	22.964	-0.078	-0.078	0.000	0.000	0.000	0.000
341	A	351	TYR	0	-0.085	-0.053	24.203	0.014	0.014	0.000	0.000	0.000	0.000
342	A	352	TYR	0	-0.036	-0.050	28.310	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	353	TRP	0	0.053	0.032	26.840	0.005	0.005	0.000	0.000	0.000	0.000
344	A	354	PRO	0	-0.006	-0.003	27.087	0.007	0.007	0.000	0.000	0.000	0.000
345	A	355	HIS	0	-0.009	-0.009	29.798	0.009	0.009	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.020	-0.021	33.580	0.011	0.011	0.000	0.000	0.000	0.000
347	A	357	ARG	1	0.869	0.917	35.596	-0.082	-0.082	0.000	0.000	0.000	0.000
348	A	358	ILE	0	0.024	0.034	33.017	0.001	0.001	0.000	0.000	0.000	0.000
349	A	359	LYS	1	0.897	0.940	30.383	-0.180	-0.180	0.000	0.000	0.000	0.000
350	A	360	ASN	0	0.022	0.007	33.534	0.015	0.015	0.000	0.000	0.000	0.000
351	A	361	SER	0	-0.007	0.008	36.824	0.002	0.002	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.023	-0.006	31.646	0.000	0.000	0.000	0.000	0.000	0.000
353	A	363	GLU	-1	-0.893	-0.944	33.037	0.234	0.234	0.000	0.000	0.000	0.000
354	A	364	THR	0	-0.044	-0.028	34.945	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	365	MET	0	-0.032	0.004	33.791	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	366	MET	0	-0.032	-0.026	30.086	0.000	0.000	0.000	0.000	0.000	0.000
357	A	367	VAL	0	0.006	-0.003	35.153	0.003	0.003	0.000	0.000	0.000	0.000
358	A	368	ASN	0	-0.066	-0.047	37.580	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.030	-0.028	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	370	GLN	0	-0.070	-0.033	32.935	0.009	0.009	0.000	0.000	0.000	0.000
361	A	371	GLY	0	-0.025	0.009	37.280	0.003	0.003	0.000	0.000	0.000	0.000
362	A	372	VAL	0	-0.066	-0.029	40.355	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	373	ASP	-1	-0.902	-0.935	40.077	0.165	0.165	0.000	0.000	0.000	0.000
364	A	374	ILE	0	-0.013	-0.019	36.281	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	375	PRO	0	0.008	0.002	40.021	0.002	0.002	0.000	0.000	0.000	0.000
366	A	376	LEU	0	0.071	0.016	38.492	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	GLY	0	0.005	0.008	39.923	0.000	0.000	0.000	0.000	0.000	0.000
368	A	378	MET	0	-0.004	0.007	40.885	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	379	ILE	0	0.002	0.003	34.882	0.001	0.001	0.000	0.000	0.000	0.000
370	A	380	SER	0	-0.060	-0.029	36.416	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	381	GLN	0	-0.035	-0.013	37.728	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	382	TYR	0	-0.068	-0.060	36.755	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	383	LEU	0	-0.063	-0.035	31.129	0.006	0.006	0.000	0.000	0.000	0.000
374	A	384	PRO	0	0.088	0.043	33.496	0.010	0.010	0.000	0.000	0.000	0.000
375	A	385	LYS	1	0.885	0.927	26.420	-0.143	-0.143	0.000	0.000	0.000	0.000
376	A	386	GLN	0	-0.034	-0.036	27.816	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	387	PHE	0	0.016	0.006	31.164	0.006	0.006	0.000	0.000	0.000	0.000
378	A	388	GLU	-1	-0.891	-0.948	32.126	0.122	0.122	0.000	0.000	0.000	0.000
379	A	389	ARG	1	0.789	0.851	25.214	-0.218	-0.218	0.000	0.000	0.000	0.000
380	A	390	ILE	0	-0.037	-0.006	31.001	0.008	0.008	0.000	0.000	0.000	0.000
381	A	391	GLN	0	-0.041	-0.023	33.742	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	392	SER	0	-0.101	-0.064	30.683	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	393	GLY	0	-0.011	-0.011	32.684	0.007	0.007	0.000	0.000	0.000	0.000
384	A	394	GLU	-1	-0.934	-0.934	27.507	0.244	0.244	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.091	-0.042	27.299	0.032	0.032	0.000	0.000	0.000	0.000
386	A	396	SER	0	0.030	0.014	29.916	-0.017	-0.017	0.000	0.000	0.000	0.000
387	A	397	ALA	0	0.035	0.003	31.834	0.004	0.004	0.000	0.000	0.000	0.000
388	A	398	ILE	0	0.006	0.015	30.940	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	399	PRO	0	0.093	0.030	31.223	0.014	0.014	0.000	0.000	0.000	0.000
390	A	400	HIS	0	-0.014	-0.023	24.408	-0.033	-0.033	0.000	0.000	0.000	0.000
391	A	401	GLN	0	0.001	-0.010	24.846	0.030	0.030	0.000	0.000	0.000	0.000
392	A	402	LEU	0	0.014	0.019	27.043	0.006	0.006	0.000	0.000	0.000	0.000
393	A	403	ILE	0	0.009	-0.002	25.388	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	404	MET	0	-0.033	0.008	21.774	0.024	0.024	0.000	0.000	0.000	0.000
395	A	405	ASP	-1	-0.728	-0.829	22.899	0.284	0.284	0.000	0.000	0.000	0.000
396	A	406	LYS	1	0.856	0.915	24.329	-0.169	-0.169	0.000	0.000	0.000	0.000
397	A	407	ILE	0	0.000	0.005	19.566	-0.014	-0.014	0.000	0.000	0.000	0.000
398	A	408	TYR	0	-0.014	-0.017	19.471	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	409	ASP	-1	-0.786	-0.851	19.870	0.190	0.190	0.000	0.000	0.000	0.000
400	A	410	VAL	0	-0.019	0.005	18.103	-0.032	-0.032	0.000	0.000	0.000	0.000
401	A	411	LEU	0	0.015	0.008	14.505	-0.031	-0.031	0.000	0.000	0.000	0.000
402	A	412	ARG	1	0.797	0.884	15.894	-0.307	-0.307	0.000	0.000	0.000	0.000
403	A	413	ALA	0	-0.049	-0.014	18.065	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	414	TYR	0	0.106	0.032	12.958	-0.029	-0.029	0.000	0.000	0.000	0.000
405	A	415	ARG	1	0.904	0.963	13.215	-0.548	-0.548	0.000	0.000	0.000	0.000
406	A	416	TYR	0	-0.012	-0.018	14.389	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.042	0.022	15.244	-0.033	-0.033	0.000	0.000	0.000	0.000
408	A	418	CYS	0	-0.079	-0.033	9.896	-0.101	-0.101	0.000	0.000	0.000	0.000
409	A	419	ALA	0	-0.007	-0.007	10.498	-0.090	-0.090	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.863	-0.911	11.710	-0.049	-0.049	0.000	0.000	0.000	0.000

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