FMO DATABASE

FMODB ID: MNLMZ

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	OptH
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	-7367813.479049
FMO2-HF: Nuclear repulsion	7204825.383878
FMO2-HF: Total energy	-162988.095171
FMO2-MP2: Total energy	-163460.337217

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.
-25.73	-28.372	25.019	-9.437	-12.937	0.037

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 : 0.095 / q_NPA : 0.060

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	0.019	0.014	2.774	-3.008	0.407	0.221	-1.589	-2.047	0.000
4	A	4	LEU	0	0.010	0.022	2.375	-0.595	0.817	0.689	-0.655	-1.446	-0.002
5	A	5	ILE	0	0.053	0.021	4.119	1.185	1.611	-0.001	-0.097	-0.328	0.000
6	A	6	ALA	0	-0.008	-0.003	6.155	0.954	0.954	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.807	0.881	6.760	0.731	0.731	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.004	0.026	8.072	0.347	0.347	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.780	0.876	9.908	1.498	1.498	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.045	-0.012	11.713	0.161	0.161	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.011	-0.003	13.189	0.137	0.137	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.835	-0.889	11.062	-0.224	-0.224	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.071	-0.043	11.934	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.007	0.009	6.877	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.028	0.011	8.063	-0.304	-0.304	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.088	-0.054	3.699	-0.033	0.241	0.008	-0.054	-0.227	0.000
17	A	17	CYS	0	-0.010	0.005	6.987	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.043	-0.041	8.597	0.310	0.310	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.048	0.010	9.738	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.030	-0.006	12.749	0.021	0.021	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.007	-0.009	15.067	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.041	0.018	17.252	0.050	0.050	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.018	0.013	19.844	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.061	0.023	20.487	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.066	0.024	20.662	0.050	0.050	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.009	0.003	17.666	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.002	0.005	15.150	0.058	0.058	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.857	-0.937	16.195	0.593	0.593	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.009	-0.014	17.911	0.071	0.071	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.014	-0.022	13.511	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.035	-0.006	12.021	0.148	0.148	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.016	-0.005	14.240	0.092	0.092	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.066	-0.022	14.516	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.806	-0.886	11.456	1.140	1.140	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.904	0.972	13.105	-0.637	-0.637	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.030	-0.024	14.790	0.149	0.149	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.029	-0.012	12.004	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.025	-0.003	10.058	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.875	0.942	7.617	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.908	0.950	2.155	-21.250	-30.893	20.346	-5.784	-4.918	0.047
41	A	41	VAL	0	0.024	0.024	5.585	-0.980	-0.980	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.051	-0.008	5.319	0.512	0.512	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.016	0.015	7.767	-0.396	-0.396	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.766	-0.871	9.201	-0.412	-0.412	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.022	0.027	12.446	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.041	0.015	15.652	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.041	0.016	18.177	0.041	0.041	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.019	-0.010	20.465	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.037	0.040	18.506	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.009	0.033	17.922	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.042	0.019	19.998	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.030	-0.007	21.868	0.031	0.031	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.045	-0.026	23.445	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.039	0.030	24.440	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.059	-0.022	24.208	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.015	-0.023	23.002	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.053	-0.055	22.533	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.008	0.011	25.305	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.041	-0.006	20.919	0.026	0.026	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.003	-0.003	21.232	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.009	-0.013	16.019	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.001	-0.010	16.415	0.057	0.057	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.812	-0.888	17.682	0.225	0.225	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.009	-0.014	13.737	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.803	0.908	12.388	-0.285	-0.285	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.838	-0.911	14.954	0.619	0.619	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.021	0.000	17.597	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.017	0.000	12.811	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.013	-0.029	10.684	0.101	0.101	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.020	0.028	15.728	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.017	-0.005	17.678	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.013	-0.011	14.207	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.781	-0.873	16.152	0.859	0.859	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.884	0.958	18.576	-0.496	-0.496	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.002	0.010	16.719	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.043	-0.019	18.241	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.052	-0.033	9.387	0.087	0.087	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.020	0.005	10.909	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.897	0.916	10.587	-0.456	-0.456	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.855	-0.924	7.016	2.319	2.319	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.700	0.831	5.747	-0.042	0.145	-0.001	-0.010	-0.175	0.000
82	A	82	ILE	0	0.012	0.005	6.595	0.228	0.228	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.054	-0.018	2.151	0.383	0.404	3.133	-0.573	-2.581	0.000
84	A	84	LEU	0	0.043	0.017	5.647	-0.431	-0.431	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.001	-0.015	8.276	-0.317	-0.317	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.020	0.005	10.102	0.112	0.112	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.850	-0.923	12.745	-0.404	-0.404	0.000	0.000	0.000	0.000
88	A	88	HIS	1	0.710	0.803	14.742	0.347	0.347	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	0.009	14.521	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.038	0.011	18.026	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.043	0.010	21.302	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.028	0.022	22.803	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.050	-0.029	24.785	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.010	0.000	23.498	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.008	0.000	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.033	-0.018	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.867	-0.922	32.156	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.025	0.010	33.232	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.056	0.012	30.251	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.894	-0.939	30.371	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.018	0.017	30.869	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.033	0.012	28.409	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.017	-0.002	24.079	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.951	-0.960	25.875	-0.134	-0.134	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.859	0.933	26.259	0.080	0.080	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.010	-0.019	22.515	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.011	-0.004	21.490	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.896	-0.961	21.187	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.045	0.001	19.320	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.008	-0.011	16.059	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.915	0.971	16.264	0.195	0.195	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.044	-0.016	16.987	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.018	-0.036	13.677	0.040	0.040	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.012	11.980	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.964	0.974	12.403	0.141	0.141	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.067	-0.027	14.163	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.007	-0.003	10.050	0.140	0.140	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.030	-0.001	8.405	0.119	0.119	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.005	0.007	4.101	0.037	0.129	-0.001	-0.007	-0.085	0.000
120	A	120	LYS	1	0.762	0.862	5.628	0.453	0.453	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.018	-0.001	7.559	0.322	0.322	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.045	-0.019	11.043	-0.116	-0.116	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.055	-0.021	13.185	0.102	0.102	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.772	-0.861	16.321	-0.357	-0.357	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.018	-0.011	19.353	0.044	0.044	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.059	-0.051	22.533	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.028	0.005	21.991	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.030	-0.013	27.053	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.058	-0.020	29.153	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.029	0.010	31.804	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.042	-0.030	35.539	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.763	-0.852	31.400	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.024	-0.003	33.624	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.018	0.022	33.118	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.011	-0.017	30.512	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.012	-0.015	27.341	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.018	0.026	30.281	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.022	-0.002	26.988	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.897	-0.970	26.021	-0.294	-0.294	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.030	0.019	27.073	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.005	0.002	22.610	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.023	-0.002	22.219	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.935	-0.978	22.442	-0.300	-0.300	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.825	0.891	24.140	0.217	0.217	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.045	0.027	18.838	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.001	-0.001	19.337	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.056	-0.030	20.923	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.002	0.007	18.796	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.014	0.011	15.146	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.006	0.000	17.415	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.015	-0.005	19.558	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.025	0.006	14.168	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.774	-0.881	13.691	-0.937	-0.937	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.087	-0.031	16.070	0.030	0.030	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.041	-0.023	15.886	0.046	0.046	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.029	0.015	12.446	0.032	0.032	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.010	-0.002	12.433	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.844	-0.943	12.642	-0.508	-0.508	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.047	-0.028	9.133	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.009	-0.004	8.202	-0.345	-0.345	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.896	0.955	8.438	0.307	0.307	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.916	-0.952	8.141	-1.326	-1.326	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.088	-0.049	2.849	-4.605	-3.464	0.626	-0.667	-1.100	-0.008
164	A	164	LEU	0	-0.026	0.010	5.280	-0.474	-0.474	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.059	-0.036	4.643	-0.550	-0.517	-0.001	-0.001	-0.030	0.000
166	A	166	TYR	0	-0.026	-0.046	7.237	0.310	0.310	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.019	-0.004	9.385	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.028	0.016	11.727	0.138	0.138	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.062	0.025	15.473	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.005	-0.003	17.678	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.655	-0.813	18.700	-0.338	-0.338	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.068	-0.032	20.406	0.027	0.027	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.011	0.022	23.805	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.003	-0.004	26.465	0.022	0.022	0.000	0.000	0.000	0.000
175	A	185	VAL	0	0.000	0.006	24.999	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	186	HIS	0	-0.022	-0.023	26.805	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	187	ILE	0	-0.008	0.006	23.331	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	188	THR	0	0.000	0.013	21.485	0.003	0.003	0.000	0.000	0.000	0.000
179	A	189	HIS	1	0.922	0.975	23.885	0.251	0.251	0.000	0.000	0.000	0.000
180	A	190	VAL	0	0.078	0.034	22.973	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.866	-0.943	24.060	-0.315	-0.315	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.862	-0.927	25.113	-0.304	-0.304	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.007	0.004	19.915	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.004	0.002	21.177	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	195	ASN	0	0.023	0.017	23.184	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	196	THR	0	0.003	0.006	19.697	0.008	0.008	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.036	0.026	17.221	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	198	ARG	1	0.896	0.943	20.311	0.334	0.334	0.000	0.000	0.000	0.000
189	A	199	THR	0	-0.019	-0.033	23.466	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	HIS	0	0.059	0.021	18.464	0.007	0.007	0.000	0.000	0.000	0.000
191	A	201	GLN	0	-0.020	-0.011	19.556	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	202	LYS	1	0.885	0.938	21.194	0.346	0.346	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.034	0.028	22.779	0.020	0.020	0.000	0.000	0.000	0.000
194	A	204	PHE	0	0.020	-0.006	15.691	0.014	0.014	0.000	0.000	0.000	0.000
195	A	205	ILE	0	-0.020	-0.005	21.325	0.015	0.015	0.000	0.000	0.000	0.000
196	A	206	ALA	0	-0.022	-0.004	23.665	0.021	0.021	0.000	0.000	0.000	0.000
197	A	207	ARG	1	0.907	0.961	22.997	0.354	0.354	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.027	0.013	23.904	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	LEU	0	-0.048	-0.016	18.535	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	210	THR	0	-0.013	-0.025	18.731	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.803	-0.886	13.060	-1.071	-1.071	0.000	0.000	0.000	0.000
202	A	212	ALA	0	0.065	0.048	14.147	-0.122	-0.122	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.002	0.010	13.729	-0.108	-0.108	0.000	0.000	0.000	0.000
204	A	214	THR	0	-0.122	-0.077	13.651	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.798	0.877	9.542	1.022	1.022	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.023	0.000	9.521	-0.210	-0.210	0.000	0.000	0.000	0.000
207	A	217	ILE	0	-0.043	-0.020	5.413	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	218	ALA	0	0.002	-0.004	8.878	-0.088	-0.088	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.010	-0.003	10.884	0.118	0.118	0.000	0.000	0.000	0.000
210	A	220	VAL	0	-0.022	-0.001	13.851	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.023	-0.003	15.562	0.045	0.045	0.000	0.000	0.000	0.000
212	A	222	GLN	0	0.049	0.031	17.970	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	223	PRO	0	0.005	-0.004	17.567	0.009	0.009	0.000	0.000	0.000	0.000
214	A	224	GLY	0	-0.001	-0.014	20.515	0.020	0.020	0.000	0.000	0.000	0.000
215	A	225	VAL	0	-0.076	-0.043	18.851	0.014	0.014	0.000	0.000	0.000	0.000
216	A	226	GLU	-1	-0.885	-0.965	22.180	-0.169	-0.169	0.000	0.000	0.000	0.000
217	A	227	PHE	0	-0.054	-0.005	21.104	0.016	0.016	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.853	-0.910	26.039	-0.073	-0.073	0.000	0.000	0.000	0.000
219	A	229	HIS	0	-0.032	-0.036	28.585	0.015	0.015	0.000	0.000	0.000	0.000
220	A	230	SER	0	0.004	0.003	31.274	0.013	0.013	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.044	-0.021	30.570	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	232	ILE	0	0.032	0.020	24.880	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	233	ILE	0	-0.020	0.000	25.739	0.002	0.002	0.000	0.000	0.000	0.000
224	A	234	HIS	0	0.016	0.004	24.628	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	235	TYR	0	-0.001	-0.041	20.222	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	236	GLN	0	-0.029	-0.020	23.324	0.022	0.022	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.044	0.025	22.763	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	238	GLN	0	-0.035	-0.017	23.894	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.896	-0.946	26.497	-0.199	-0.199	0.000	0.000	0.000	0.000
230	A	240	ALA	0	-0.016	0.005	21.200	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	241	GLN	0	-0.061	-0.039	21.899	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	242	ALA	0	0.023	0.018	23.125	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	243	LEU	0	0.011	-0.007	19.817	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.023	0.035	18.348	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	245	GLN	0	0.043	0.004	18.740	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	246	TRP	0	-0.027	-0.002	18.071	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	247	ILE	0	-0.023	-0.004	14.387	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	248	GLU	-1	-0.844	-0.900	16.337	-0.653	-0.653	0.000	0.000	0.000	0.000
239	A	249	ASN	0	-0.053	-0.013	17.618	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.027	-0.014	15.560	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.969	0.973	11.568	1.170	1.170	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.063	-0.019	11.168	-0.251	-0.251	0.000	0.000	0.000	0.000
243	A	253	VAL	0	0.006	0.027	7.875	0.103	0.103	0.000	0.000	0.000	0.000
244	A	254	TYR	0	0.008	-0.029	11.132	0.035	0.035	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.750	-0.863	9.848	-0.993	-0.993	0.000	0.000	0.000	0.000
246	A	256	ALA	0	0.029	0.009	11.823	0.103	0.103	0.000	0.000	0.000	0.000
247	A	257	HIS	1	0.777	0.855	13.760	0.457	0.457	0.000	0.000	0.000	0.000
248	A	258	SER	0	0.015	0.010	16.337	0.007	0.007	0.000	0.000	0.000	0.000
249	A	259	THR	0	0.046	0.022	15.062	0.007	0.007	0.000	0.000	0.000	0.000
250	A	260	ASP	-1	-0.768	-0.884	17.952	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	261	TYR	0	-0.023	-0.046	19.944	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	262	GLN	0	0.026	0.022	19.867	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	263	THR	0	0.029	0.013	21.864	0.023	0.023	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.962	0.964	19.845	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	265	THR	0	-0.015	-0.003	19.760	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	266	ALA	0	0.060	0.046	20.696	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	267	TYR	0	-0.006	-0.016	15.762	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	268	TRP	0	0.010	0.012	15.728	-0.081	-0.081	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.933	-0.982	17.077	-0.243	-0.243	0.000	0.000	0.000	0.000
260	A	270	LEU	0	-0.043	-0.008	15.482	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	271	VAL	0	0.003	-0.003	11.608	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	272	ARG	1	0.862	0.923	13.849	0.207	0.207	0.000	0.000	0.000	0.000
263	A	273	ASP	-1	-0.804	-0.849	16.569	-0.407	-0.407	0.000	0.000	0.000	0.000
264	A	274	HIS	1	0.793	0.838	13.204	0.748	0.748	0.000	0.000	0.000	0.000
265	A	275	PHE	0	-0.004	0.010	12.645	-0.160	-0.160	0.000	0.000	0.000	0.000
266	A	276	ALA	0	0.033	0.018	8.689	0.093	0.093	0.000	0.000	0.000	0.000
267	A	277	ILE	0	-0.029	0.004	6.095	-0.204	-0.204	0.000	0.000	0.000	0.000
268	A	278	LEU	0	-0.015	-0.009	8.641	0.138	0.138	0.000	0.000	0.000	0.000
269	A	279	LYS	1	0.782	0.868	10.866	0.546	0.546	0.000	0.000	0.000	0.000
270	A	280	VAL	0	-0.021	0.012	12.998	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	281	GLY	0	-0.005	-0.027	15.524	0.045	0.045	0.000	0.000	0.000	0.000
272	A	282	PRO	0	-0.001	-0.006	18.177	0.037	0.037	0.000	0.000	0.000	0.000
273	A	283	ALA	0	0.075	0.043	19.951	0.017	0.017	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.047	-0.015	15.829	0.024	0.024	0.000	0.000	0.000	0.000
275	A	285	THR	0	-0.018	-0.066	20.558	0.025	0.025	0.000	0.000	0.000	0.000
276	A	286	PHE	0	-0.022	0.009	23.452	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	287	ALA	0	0.004	-0.001	23.344	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	288	LEU	0	0.003	-0.003	24.363	0.005	0.005	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.887	0.971	25.997	-0.082	-0.082	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.916	-0.967	28.618	0.091	0.091	0.000	0.000	0.000	0.000
281	A	291	ALA	0	-0.002	0.005	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	292	ILE	0	-0.015	-0.001	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	293	PHE	0	0.009	-0.016	32.146	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	294	ALA	0	0.034	0.024	33.426	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	295	LEU	0	-0.026	-0.023	31.933	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	296	ALA	0	0.089	0.037	35.807	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	297	GLN	0	-0.058	-0.024	37.823	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	298	ILE	0	0.017	0.004	36.833	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.731	-0.839	39.631	0.112	0.112	0.000	0.000	0.000	0.000
290	A	300	GLN	0	-0.072	-0.046	41.480	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	301	GLU	-1	-0.972	-0.986	44.016	0.075	0.075	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.041	-0.016	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	303	ILE	0	-0.030	0.008	42.494	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	ALA	0	-0.002	-0.002	45.757	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	305	PRO	0	-0.005	-0.027	48.148	0.002	0.002	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.927	-0.964	49.371	0.077	0.077	0.000	0.000	0.000	0.000
297	A	307	ASN	0	-0.005	-0.009	45.884	0.000	0.000	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.857	0.962	44.201	-0.075	-0.075	0.000	0.000	0.000	0.000
299	A	309	SER	0	-0.004	-0.036	40.230	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	310	GLY	0	-0.007	0.004	42.241	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	311	CYS	0	-0.017	-0.020	36.948	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	312	LEU	0	0.035	0.021	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	313	ALA	0	0.024	0.014	39.218	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	314	VAL	0	-0.021	0.000	38.458	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	315	ILE	0	-0.030	-0.028	34.123	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.895	-0.948	37.406	0.041	0.041	0.000	0.000	0.000	0.000
307	A	317	GLU	-1	-0.847	-0.914	39.564	0.048	0.048	0.000	0.000	0.000	0.000
308	A	318	VAL	0	-0.010	-0.004	36.442	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	319	MET	0	-0.042	-0.009	33.014	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.019	-0.003	37.384	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	321	ASP	-1	-0.865	-0.921	40.840	0.029	0.029	0.000	0.000	0.000	0.000
312	A	322	GLU	-1	-0.953	-0.962	36.976	0.050	0.050	0.000	0.000	0.000	0.000
313	A	323	PRO	0	0.050	0.029	36.621	0.001	0.001	0.000	0.000	0.000	0.000
314	A	324	GLN	0	-0.010	-0.010	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	325	TYR	0	-0.033	-0.003	30.168	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	326	TRP	0	-0.002	-0.021	31.082	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.983	0.995	33.452	0.010	0.010	0.000	0.000	0.000	0.000
318	A	328	LYS	1	0.896	0.949	30.462	0.034	0.034	0.000	0.000	0.000	0.000
319	A	329	TYR	0	-0.052	-0.030	27.586	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	330	TYR	0	0.015	0.025	31.260	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	331	ARG	1	0.875	0.921	36.048	0.002	0.002	0.000	0.000	0.000	0.000
322	A	332	THR	0	-0.006	-0.016	39.537	0.004	0.004	0.000	0.000	0.000	0.000
323	A	333	GLY	0	0.028	0.032	42.872	0.003	0.003	0.000	0.000	0.000	0.000
324	A	334	PHE	0	0.069	0.028	43.361	0.000	0.000	0.000	0.000	0.000	0.000
325	A	335	ASN	0	0.052	0.014	43.248	0.005	0.005	0.000	0.000	0.000	0.000
326	A	336	ASP	-1	-0.897	-0.953	41.164	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	337	SER	0	-0.050	-0.022	39.132	0.002	0.002	0.000	0.000	0.000	0.000
328	A	338	LEU	0	0.030	0.016	38.227	0.003	0.003	0.000	0.000	0.000	0.000
329	A	339	LEU	0	-0.035	-0.015	38.055	0.006	0.006	0.000	0.000	0.000	0.000
330	A	340	ASP	-1	-0.786	-0.881	34.992	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	341	ILE	0	-0.020	-0.028	33.704	0.004	0.004	0.000	0.000	0.000	0.000
332	A	342	ARG	1	0.816	0.921	33.403	-0.036	-0.036	0.000	0.000	0.000	0.000
333	A	343	TYR	0	-0.036	-0.033	32.478	0.007	0.007	0.000	0.000	0.000	0.000
334	A	344	SER	0	0.036	0.036	30.893	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	345	LEU	0	0.018	0.003	26.745	0.011	0.011	0.000	0.000	0.000	0.000
336	A	346	SER	0	-0.007	0.017	26.007	0.004	0.004	0.000	0.000	0.000	0.000
337	A	347	ASP	-1	-0.778	-0.868	24.708	0.092	0.092	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.826	0.908	26.459	0.020	0.020	0.000	0.000	0.000	0.000
339	A	349	ILE	0	0.091	0.035	29.072	0.003	0.003	0.000	0.000	0.000	0.000
340	A	350	ARG	1	0.854	0.934	22.891	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	351	TYR	0	-0.089	-0.051	24.302	0.009	0.009	0.000	0.000	0.000	0.000
342	A	352	TYR	0	-0.028	-0.038	28.191	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	353	TRP	0	0.049	0.030	26.744	0.007	0.007	0.000	0.000	0.000	0.000
344	A	354	PRO	0	-0.009	-0.004	27.224	0.009	0.009	0.000	0.000	0.000	0.000
345	A	355	HIS	0	0.034	0.027	29.903	0.009	0.009	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.025	-0.021	33.688	0.010	0.010	0.000	0.000	0.000	0.000
347	A	357	ARG	1	0.930	0.957	35.694	-0.062	-0.062	0.000	0.000	0.000	0.000
348	A	358	ILE	0	0.013	0.024	32.993	0.003	0.003	0.000	0.000	0.000	0.000
349	A	359	LYS	1	0.906	0.946	30.122	-0.148	-0.148	0.000	0.000	0.000	0.000
350	A	360	ASN	0	0.026	0.009	33.712	0.016	0.016	0.000	0.000	0.000	0.000
351	A	361	SER	0	-0.014	0.012	37.006	0.003	0.003	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.032	-0.002	31.815	0.001	0.001	0.000	0.000	0.000	0.000
353	A	363	GLU	-1	-0.906	-0.955	33.306	0.209	0.209	0.000	0.000	0.000	0.000
354	A	364	THR	0	-0.036	-0.016	35.101	0.001	0.001	0.000	0.000	0.000	0.000
355	A	365	MET	0	-0.035	0.002	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	366	MET	0	-0.045	-0.030	30.286	0.002	0.002	0.000	0.000	0.000	0.000
357	A	367	VAL	0	0.034	0.012	35.327	0.001	0.001	0.000	0.000	0.000	0.000
358	A	368	ASN	0	-0.073	-0.055	37.697	0.000	0.000	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.033	-0.029	36.214	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	370	GLN	0	-0.080	-0.042	32.519	0.001	0.001	0.000	0.000	0.000	0.000
361	A	371	GLY	0	-0.022	0.009	37.370	0.004	0.004	0.000	0.000	0.000	0.000
362	A	372	VAL	0	-0.067	-0.029	40.441	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	373	ASP	-1	-0.894	-0.930	40.158	0.157	0.157	0.000	0.000	0.000	0.000
364	A	374	ILE	0	-0.020	-0.024	36.329	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	375	PRO	0	0.001	0.002	40.095	0.003	0.003	0.000	0.000	0.000	0.000
366	A	376	LEU	0	0.070	0.017	38.711	0.000	0.000	0.000	0.000	0.000	0.000
367	A	377	GLY	0	0.001	0.007	39.904	0.000	0.000	0.000	0.000	0.000	0.000
368	A	378	MET	0	0.001	0.009	40.872	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	379	ILE	0	0.020	0.008	34.792	0.000	0.000	0.000	0.000	0.000	0.000
370	A	380	SER	0	-0.062	-0.020	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	381	GLN	0	-0.032	-0.014	37.727	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	382	TYR	0	-0.005	-0.004	36.661	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	383	LEU	0	-0.073	-0.041	31.140	0.003	0.003	0.000	0.000	0.000	0.000
374	A	384	PRO	0	0.093	0.047	33.483	0.011	0.011	0.000	0.000	0.000	0.000
375	A	385	LYS	1	0.905	0.942	26.265	-0.129	-0.129	0.000	0.000	0.000	0.000
376	A	386	GLN	0	-0.020	-0.025	27.608	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	387	PHE	0	0.013	0.003	31.153	0.007	0.007	0.000	0.000	0.000	0.000
378	A	388	GLU	-1	-0.916	-0.959	32.194	0.115	0.115	0.000	0.000	0.000	0.000
379	A	389	ARG	1	0.817	0.891	25.197	-0.212	-0.212	0.000	0.000	0.000	0.000
380	A	390	ILE	0	-0.046	-0.008	30.991	0.009	0.009	0.000	0.000	0.000	0.000
381	A	391	GLN	0	-0.055	-0.027	33.767	0.000	0.000	0.000	0.000	0.000	0.000
382	A	392	SER	0	-0.055	-0.018	30.695	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	393	GLY	0	-0.006	-0.004	32.686	0.008	0.008	0.000	0.000	0.000	0.000
384	A	394	GLU	-1	-0.971	-0.981	27.766	0.244	0.244	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.090	-0.042	27.348	0.030	0.030	0.000	0.000	0.000	0.000
386	A	396	SER	0	0.030	0.016	29.941	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	397	ALA	0	0.032	-0.001	31.890	0.003	0.003	0.000	0.000	0.000	0.000
388	A	398	ILE	0	-0.002	0.019	30.834	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	399	PRO	0	0.102	0.030	31.305	0.013	0.013	0.000	0.000	0.000	0.000
390	A	400	HIS	0	-0.004	-0.011	24.418	-0.032	-0.032	0.000	0.000	0.000	0.000
391	A	401	GLN	0	-0.005	-0.010	24.966	0.031	0.031	0.000	0.000	0.000	0.000
392	A	402	LEU	0	0.020	0.019	27.127	0.005	0.005	0.000	0.000	0.000	0.000
393	A	403	ILE	0	0.010	0.000	25.514	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	404	MET	0	-0.031	0.009	21.941	0.018	0.018	0.000	0.000	0.000	0.000
395	A	405	ASP	-1	-0.754	-0.864	22.981	0.270	0.270	0.000	0.000	0.000	0.000
396	A	406	LYS	1	0.897	0.956	24.307	-0.152	-0.152	0.000	0.000	0.000	0.000
397	A	407	ILE	0	0.006	0.008	19.510	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	408	TYR	0	-0.025	-0.020	19.347	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	409	ASP	-1	-0.763	-0.873	19.870	0.187	0.187	0.000	0.000	0.000	0.000
400	A	410	VAL	0	-0.036	-0.003	17.966	-0.030	-0.030	0.000	0.000	0.000	0.000
401	A	411	LEU	0	0.015	0.008	14.411	-0.033	-0.033	0.000	0.000	0.000	0.000
402	A	412	ARG	1	0.777	0.883	15.925	-0.303	-0.303	0.000	0.000	0.000	0.000
403	A	413	ALA	0	-0.043	-0.008	18.068	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	414	TYR	0	0.078	0.009	13.257	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	415	ARG	1	0.898	0.954	13.293	-0.502	-0.502	0.000	0.000	0.000	0.000
406	A	416	TYR	0	-0.021	-0.018	14.376	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.048	0.024	15.372	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	418	CYS	0	-0.070	-0.026	9.877	-0.105	-0.105	0.000	0.000	0.000	0.000
409	A	419	ALA	0	-0.006	-0.003	10.500	-0.076	-0.076	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.924	-0.947	11.701	0.025	0.025	0.000	0.000	0.000	0.000

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