FMO DATABASE

FMODB ID: 2NMKR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7380752.421608
FMO2-HF: Nuclear repulsion	7217762.455135
FMO2-HF: Total energy	-162989.966474
FMO2-MP2: Total energy	-163462.145051

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.
-23.92	-25.693	25.615	-10.117	-13.723	0.046

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 : 0.105 / q_NPA : 0.068

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	0.024	0.010	2.924	-3.302	0.110	0.288	-1.597	-2.102	-0.002
4	A	4	LEU	0	-0.002	0.018	2.655	0.131	1.497	0.494	-0.553	-1.308	-0.001
5	A	5	ILE	0	0.036	0.014	4.173	1.313	1.687	0.000	-0.075	-0.299	0.000
6	A	6	ALA	0	-0.006	-0.004	6.336	0.933	0.933	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.719	0.818	7.258	1.048	1.048	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.006	-0.001	8.306	0.385	0.385	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.785	0.891	10.157	1.468	1.468	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.046	-0.009	11.900	0.171	0.171	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.002	0.005	13.469	0.144	0.144	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.863	-0.893	11.453	-0.476	-0.476	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.040	-0.029	12.114	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.017	-0.007	7.047	0.069	0.069	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.028	0.015	7.924	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.083	-0.051	3.695	0.064	0.334	0.007	-0.054	-0.223	0.000
17	A	17	CYS	0	-0.005	0.007	7.010	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.046	-0.050	8.634	0.317	0.317	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.054	0.009	10.055	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.038	0.003	13.120	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.014	-0.027	15.186	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.046	0.020	17.350	0.074	0.074	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.038	0.024	19.504	0.029	0.029	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.053	0.020	20.140	0.049	0.049	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.054	0.026	20.391	0.055	0.055	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.010	0.005	17.712	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.007	0.006	15.017	0.065	0.065	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.811	-0.900	16.024	0.665	0.665	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.001	-0.008	17.807	0.061	0.061	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.010	-0.020	13.566	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.025	-0.002	11.469	0.143	0.143	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.018	-0.009	13.990	0.066	0.066	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.028	-0.010	14.833	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.747	-0.849	11.527	0.962	0.962	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.882	0.969	12.962	-0.695	-0.695	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.016	-0.003	14.506	0.171	0.171	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.031	-0.026	11.889	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.029	0.000	10.483	0.102	0.102	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.866	0.940	7.545	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.867	0.921	2.119	-20.502	-29.577	20.833	-6.370	-5.388	0.059
41	A	41	VAL	0	0.000	0.011	5.519	-1.070	-1.070	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.043	-0.010	5.189	0.652	0.652	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.013	0.011	7.796	-0.476	-0.476	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.749	-0.843	9.210	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.019	12.508	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.008	-0.010	15.774	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.028	-0.001	18.302	0.039	0.039	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.020	-0.002	20.271	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.014	0.033	18.826	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.018	0.029	17.288	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.045	0.010	19.691	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.004	-0.019	21.603	0.037	0.037	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.032	-0.015	23.643	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.042	0.036	24.452	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.049	-0.020	23.966	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.021	-0.021	23.166	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.019	-0.040	22.103	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.017	0.009	25.154	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.049	-0.012	20.742	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.009	-0.034	20.886	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.007	-0.022	15.735	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.033	0.007	16.206	0.084	0.084	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.824	-0.871	17.522	0.337	0.337	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.029	0.002	13.714	0.045	0.045	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.817	0.896	12.285	-0.499	-0.499	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.760	-0.868	14.801	0.877	0.877	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.033	-0.003	17.325	0.031	0.031	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.012	-0.002	12.564	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.021	-0.025	10.207	0.104	0.104	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.022	0.023	15.304	0.023	0.023	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.030	-0.008	17.393	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.017	0.003	13.770	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.798	-0.871	15.747	0.971	0.971	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.835	0.922	18.099	-0.619	-0.619	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.019	-0.002	16.513	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.023	-0.002	18.197	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.074	-0.046	9.333	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.033	0.016	10.671	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.850	0.890	10.235	-0.527	-0.527	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.852	-0.927	6.921	2.648	2.648	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.718	0.828	5.545	0.426	0.649	-0.001	-0.018	-0.203	0.000
82	A	82	ILE	0	-0.004	0.004	6.580	0.077	0.077	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.064	-0.025	2.288	0.657	1.064	2.857	-0.598	-2.666	0.001
84	A	84	LEU	0	0.042	0.021	5.488	-0.601	-0.601	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.027	-0.014	8.047	-0.275	-0.275	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.000	-0.005	9.910	0.097	0.097	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.837	-0.920	12.809	-0.277	-0.277	0.000	0.000	0.000	0.000
88	A	88	HIS	1	0.790	0.856	15.137	0.237	0.237	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.018	0.015	14.489	0.047	0.047	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.056	0.018	18.000	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.027	0.009	21.396	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.005	0.003	21.640	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.058	-0.023	24.699	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.022	-0.005	23.671	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.015	0.002	27.507	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.020	-0.016	30.331	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.832	-0.885	31.799	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.026	0.011	33.382	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.050	0.014	30.302	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.893	-0.939	30.242	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.032	0.014	30.502	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.023	0.013	28.494	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.003	0.006	24.093	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.967	-0.973	25.710	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.826	0.891	25.958	0.036	0.036	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.007	-0.014	22.423	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	-0.008	21.378	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.776	-0.879	21.059	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.019	0.009	19.279	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.005	-0.005	15.964	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.902	0.948	16.171	0.142	0.142	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.057	-0.012	17.035	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.009	-0.007	13.327	0.052	0.052	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.013	12.142	0.064	0.064	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.811	0.878	12.676	0.080	0.080	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.026	0.007	14.503	0.049	0.049	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.009	-0.001	10.511	0.145	0.145	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.064	-0.019	8.490	0.115	0.115	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.024	0.014	4.050	-0.049	0.070	-0.001	-0.009	-0.109	0.000
120	A	120	LYS	1	0.782	0.859	5.637	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.009	0.000	7.652	0.301	0.301	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.025	-0.006	11.222	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.047	-0.013	13.304	0.097	0.097	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.741	-0.830	16.216	-0.291	-0.291	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.019	-0.014	19.319	0.042	0.042	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.058	-0.054	22.792	0.017	0.017	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.056	-0.012	21.821	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.021	-0.035	27.119	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.066	-0.022	29.235	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.015	0.002	31.789	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.006	-0.013	35.512	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.779	-0.836	31.287	-0.149	-0.149	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.022	-0.012	34.027	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.001	0.037	33.556	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.001	-0.006	30.656	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.027	0.010	27.294	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.022	0.012	30.137	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.023	-0.003	26.998	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.794	-0.896	26.043	-0.293	-0.293	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.022	0.008	26.654	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.034	-0.003	22.448	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.005	0.008	22.147	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.898	-0.952	22.660	-0.253	-0.253	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.819	0.878	24.088	0.176	0.176	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.048	0.026	18.827	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.007	-0.003	19.167	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.034	-0.022	20.897	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.005	-0.003	18.989	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.023	0.009	15.104	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.041	0.005	17.436	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.027	-0.008	19.743	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.023	0.014	14.168	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.742	-0.849	13.791	-0.824	-0.824	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.087	-0.046	16.138	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.037	-0.019	16.025	0.046	0.046	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.027	0.009	12.222	0.038	0.038	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.021	-0.007	12.836	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.812	-0.900	12.237	-0.470	-0.470	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.019	-0.017	9.124	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.025	0.035	7.963	-0.307	-0.307	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.820	0.895	8.260	0.246	0.246	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.914	-0.948	8.048	-1.451	-1.451	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.038	-0.038	2.709	-4.709	-3.578	1.138	-0.843	-1.425	-0.011
164	A	164	LEU	0	-0.022	0.004	5.502	-0.473	-0.473	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.056	-0.018	5.312	-0.585	-0.585	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.030	-0.047	7.440	0.265	0.265	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.013	-0.003	9.298	-0.195	-0.195	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.026	0.012	11.769	0.137	0.137	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.049	0.022	15.574	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.041	-0.039	18.164	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.719	-0.843	18.903	-0.240	-0.240	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.040	-0.009	20.575	0.023	0.023	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.002	0.012	24.134	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.009	-0.002	26.795	0.022	0.022	0.000	0.000	0.000	0.000
175	A	185	VAL	0	-0.021	-0.010	25.377	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	HIS	0	-0.010	-0.013	27.864	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	187	ILE	0	0.018	0.019	23.418	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	188	THR	0	-0.006	0.006	21.650	0.004	0.004	0.000	0.000	0.000	0.000
179	A	189	HIS	1	0.868	0.943	23.986	0.228	0.228	0.000	0.000	0.000	0.000
180	A	190	VAL	0	0.059	0.028	23.543	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	191	GLU	-1	-0.840	-0.939	24.272	-0.304	-0.304	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.855	-0.923	24.653	-0.284	-0.284	0.000	0.000	0.000	0.000
183	A	193	ALA	0	0.016	0.021	20.086	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.027	0.011	21.339	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	195	ASN	0	0.020	0.019	23.388	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	196	THR	0	-0.012	-0.009	19.830	0.012	0.012	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.007	0.012	17.406	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	198	ARG	1	0.791	0.875	20.531	0.303	0.303	0.000	0.000	0.000	0.000
189	A	199	THR	0	-0.048	-0.034	23.911	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	HIS	0	0.041	-0.002	18.489	0.009	0.009	0.000	0.000	0.000	0.000
191	A	201	GLN	0	-0.006	-0.005	19.880	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	202	LYS	1	0.927	0.959	21.394	0.323	0.323	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.032	0.023	22.819	0.018	0.018	0.000	0.000	0.000	0.000
194	A	204	PHE	0	0.030	-0.007	15.743	0.016	0.016	0.000	0.000	0.000	0.000
195	A	205	ILE	0	-0.025	-0.010	21.460	0.013	0.013	0.000	0.000	0.000	0.000
196	A	206	ALA	0	-0.033	-0.011	24.021	0.020	0.020	0.000	0.000	0.000	0.000
197	A	207	ARG	1	0.870	0.950	23.061	0.312	0.312	0.000	0.000	0.000	0.000
198	A	208	GLY	0	0.027	0.013	24.008	0.004	0.004	0.000	0.000	0.000	0.000
199	A	209	LEU	0	-0.032	0.000	18.618	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	210	THR	0	-0.025	-0.034	18.767	-0.072	-0.072	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.785	-0.852	14.219	-0.987	-0.987	0.000	0.000	0.000	0.000
202	A	212	ALA	0	0.075	0.047	14.472	-0.116	-0.116	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.026	-0.010	14.090	-0.093	-0.093	0.000	0.000	0.000	0.000
204	A	214	THR	0	-0.104	-0.073	13.379	-0.100	-0.100	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.735	0.813	9.980	0.899	0.899	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.026	-0.008	9.813	-0.132	-0.132	0.000	0.000	0.000	0.000
207	A	217	ILE	0	-0.007	0.001	5.489	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	218	ALA	0	-0.006	-0.008	9.264	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.011	-0.008	11.217	0.116	0.116	0.000	0.000	0.000	0.000
210	A	220	VAL	0	-0.010	0.003	14.011	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.025	-0.011	15.727	0.028	0.028	0.000	0.000	0.000	0.000
212	A	222	GLN	0	0.007	-0.004	18.176	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	223	PRO	0	-0.001	-0.006	17.782	0.007	0.007	0.000	0.000	0.000	0.000
214	A	224	GLY	0	-0.001	-0.004	20.754	0.012	0.012	0.000	0.000	0.000	0.000
215	A	225	VAL	0	-0.051	-0.032	18.803	0.013	0.013	0.000	0.000	0.000	0.000
216	A	226	GLU	-1	-0.833	-0.915	21.988	-0.146	-0.146	0.000	0.000	0.000	0.000
217	A	227	PHE	0	-0.042	-0.018	21.394	0.014	0.014	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.792	-0.897	26.334	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	229	HIS	0	-0.028	-0.023	28.716	0.018	0.018	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.029	-0.021	31.410	0.013	0.013	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.024	0.010	31.015	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	232	ILE	0	0.004	-0.012	25.097	0.005	0.005	0.000	0.000	0.000	0.000
223	A	233	ILE	0	-0.029	0.002	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	234	HIS	0	0.047	0.013	24.604	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	235	TYR	0	-0.023	-0.043	20.277	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	236	GLN	0	-0.033	-0.022	23.406	0.017	0.017	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.007	0.009	22.757	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	238	GLN	0	-0.049	-0.022	23.918	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.866	-0.942	26.612	-0.195	-0.195	0.000	0.000	0.000	0.000
230	A	240	ALA	0	0.012	0.018	21.390	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	241	GLN	0	-0.063	-0.040	21.912	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	242	ALA	0	0.000	0.005	23.118	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.019	-0.006	19.814	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.013	0.024	18.425	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	245	GLN	0	0.042	0.012	18.554	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	246	TRP	0	-0.020	0.003	18.592	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	247	ILE	0	-0.031	-0.006	14.576	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	248	GLU	-1	-0.826	-0.887	16.208	-0.701	-0.701	0.000	0.000	0.000	0.000
239	A	249	ASN	0	-0.030	-0.005	17.316	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	250	THR	0	-0.037	-0.037	15.817	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.922	0.959	12.036	1.130	1.130	0.000	0.000	0.000	0.000
242	A	252	MET	0	-0.061	-0.009	11.411	-0.224	-0.224	0.000	0.000	0.000	0.000
243	A	253	VAL	0	0.025	0.025	8.118	0.060	0.060	0.000	0.000	0.000	0.000
244	A	254	TYR	0	0.000	-0.035	11.483	0.048	0.048	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.766	-0.860	9.871	-0.774	-0.774	0.000	0.000	0.000	0.000
246	A	256	ALA	0	0.040	0.025	11.974	0.097	0.097	0.000	0.000	0.000	0.000
247	A	257	HIS	1	0.795	0.860	13.676	0.346	0.346	0.000	0.000	0.000	0.000
248	A	258	SER	0	0.010	0.005	16.310	0.002	0.002	0.000	0.000	0.000	0.000
249	A	259	THR	0	0.050	0.035	15.791	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	260	ASP	-1	-0.764	-0.875	18.140	0.080	0.080	0.000	0.000	0.000	0.000
251	A	261	TYR	0	-0.039	-0.050	19.954	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	262	GLN	0	0.033	0.029	19.890	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	263	THR	0	0.015	0.011	21.796	0.020	0.020	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.899	0.937	19.797	-0.107	-0.107	0.000	0.000	0.000	0.000
255	A	265	THR	0	-0.013	-0.003	19.630	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	266	ALA	0	0.055	0.034	20.456	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	267	TYR	0	-0.029	-0.036	15.764	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	268	TRP	0	0.013	0.010	15.599	-0.070	-0.070	0.000	0.000	0.000	0.000
259	A	269	GLU	-1	-0.838	-0.909	16.928	-0.264	-0.264	0.000	0.000	0.000	0.000
260	A	270	LEU	0	-0.017	0.003	15.434	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	271	VAL	0	-0.017	-0.004	11.529	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	272	ARG	1	0.781	0.849	13.820	0.206	0.206	0.000	0.000	0.000	0.000
263	A	273	ASP	-1	-0.806	-0.849	16.622	-0.404	-0.404	0.000	0.000	0.000	0.000
264	A	274	HIS	1	0.841	0.887	13.216	0.765	0.765	0.000	0.000	0.000	0.000
265	A	275	PHE	0	-0.015	-0.003	12.838	-0.139	-0.139	0.000	0.000	0.000	0.000
266	A	276	ALA	0	0.021	0.012	8.581	0.076	0.076	0.000	0.000	0.000	0.000
267	A	277	ILE	0	-0.055	-0.017	6.331	-0.131	-0.131	0.000	0.000	0.000	0.000
268	A	278	LEU	0	0.019	0.007	8.880	0.124	0.124	0.000	0.000	0.000	0.000
269	A	279	LYS	1	0.743	0.840	10.731	0.356	0.356	0.000	0.000	0.000	0.000
270	A	280	VAL	0	-0.024	0.003	13.197	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	281	GLY	0	-0.015	-0.021	15.648	0.060	0.060	0.000	0.000	0.000	0.000
272	A	282	PRO	0	-0.013	-0.002	18.347	0.027	0.027	0.000	0.000	0.000	0.000
273	A	283	ALA	0	0.067	0.032	20.005	0.013	0.013	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.031	-0.012	16.099	0.017	0.017	0.000	0.000	0.000	0.000
275	A	285	THR	0	-0.013	-0.041	20.823	0.022	0.022	0.000	0.000	0.000	0.000
276	A	286	PHE	0	0.011	0.030	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	287	ALA	0	-0.004	-0.007	23.424	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	288	LEU	0	0.011	0.001	24.505	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	ARG	1	0.805	0.918	26.217	-0.122	-0.122	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.814	-0.893	28.799	0.115	0.115	0.000	0.000	0.000	0.000
281	A	291	ALA	0	-0.003	0.008	28.252	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	292	ILE	0	-0.009	-0.007	29.606	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	293	PHE	0	-0.003	-0.012	32.160	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	294	ALA	0	0.031	0.026	33.543	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	295	LEU	0	-0.011	-0.007	31.654	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	296	ALA	0	0.075	0.019	35.719	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	297	GLN	0	-0.096	-0.042	38.053	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	298	ILE	0	0.038	0.016	36.842	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.763	-0.841	39.476	0.133	0.133	0.000	0.000	0.000	0.000
290	A	300	GLN	0	-0.043	-0.039	41.349	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	301	GLU	-1	-0.904	-0.915	43.657	0.093	0.093	0.000	0.000	0.000	0.000
292	A	302	LEU	0	-0.031	-0.022	41.351	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	303	ILE	0	-0.022	0.011	41.896	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	ALA	0	0.023	0.021	45.414	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	305	PRO	0	0.001	-0.016	47.761	0.003	0.003	0.000	0.000	0.000	0.000
296	A	306	GLU	-1	-0.885	-0.942	49.176	0.096	0.096	0.000	0.000	0.000	0.000
297	A	307	ASN	0	-0.046	-0.040	45.597	0.005	0.005	0.000	0.000	0.000	0.000
298	A	308	ARG	1	0.825	0.940	43.684	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	309	SER	0	-0.004	-0.030	39.621	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.004	0.003	41.667	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	311	CYS	0	-0.031	-0.031	37.090	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	312	LEU	0	0.019	0.009	36.876	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	313	ALA	0	0.031	0.019	39.117	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	314	VAL	0	-0.021	-0.002	38.830	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	315	ILE	0	-0.019	-0.022	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	316	GLU	-1	-0.803	-0.873	37.383	0.067	0.067	0.000	0.000	0.000	0.000
307	A	317	GLU	-1	-0.805	-0.877	39.512	0.075	0.075	0.000	0.000	0.000	0.000
308	A	318	VAL	0	0.014	0.006	36.698	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	319	MET	0	-0.053	-0.013	33.222	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.025	-0.005	37.605	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	321	ASP	-1	-0.885	-0.929	41.090	0.059	0.059	0.000	0.000	0.000	0.000
312	A	322	GLU	-1	-0.917	-0.931	36.718	0.092	0.092	0.000	0.000	0.000	0.000
313	A	323	PRO	0	0.045	0.040	36.532	0.003	0.003	0.000	0.000	0.000	0.000
314	A	324	GLN	0	0.016	0.011	35.254	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	325	TYR	0	-0.027	-0.018	30.597	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	326	TRP	0	0.022	-0.008	31.229	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	327	LYS	1	0.962	0.972	33.583	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	328	LYS	1	0.872	0.940	31.676	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	329	TYR	0	-0.043	-0.012	28.411	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	330	TYR	0	-0.022	-0.014	31.725	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	331	ARG	1	0.822	0.874	36.121	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	332	THR	0	0.004	-0.008	39.641	0.004	0.004	0.000	0.000	0.000	0.000
323	A	333	GLY	0	0.007	0.021	42.814	0.002	0.002	0.000	0.000	0.000	0.000
324	A	334	PHE	0	0.050	0.019	43.351	0.001	0.001	0.000	0.000	0.000	0.000
325	A	335	ASN	0	0.049	0.023	43.161	0.006	0.006	0.000	0.000	0.000	0.000
326	A	336	ASP	-1	-0.816	-0.905	41.174	0.022	0.022	0.000	0.000	0.000	0.000
327	A	337	SER	0	-0.055	-0.026	38.991	0.003	0.003	0.000	0.000	0.000	0.000
328	A	338	LEU	0	0.032	0.014	38.153	0.005	0.005	0.000	0.000	0.000	0.000
329	A	339	LEU	0	-0.035	-0.014	38.058	0.006	0.006	0.000	0.000	0.000	0.000
330	A	340	ASP	-1	-0.776	-0.871	34.762	0.027	0.027	0.000	0.000	0.000	0.000
331	A	341	ILE	0	-0.025	-0.027	33.584	0.006	0.006	0.000	0.000	0.000	0.000
332	A	342	ARG	1	0.791	0.872	33.559	-0.059	-0.059	0.000	0.000	0.000	0.000
333	A	343	TYR	0	-0.011	-0.025	32.600	0.008	0.008	0.000	0.000	0.000	0.000
334	A	344	SER	0	0.011	0.028	30.998	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	345	LEU	0	0.027	0.007	26.628	0.013	0.013	0.000	0.000	0.000	0.000
336	A	346	SER	0	0.010	0.025	26.062	0.008	0.008	0.000	0.000	0.000	0.000
337	A	347	ASP	-1	-0.768	-0.872	25.041	0.155	0.155	0.000	0.000	0.000	0.000
338	A	348	ARG	1	0.829	0.921	26.540	-0.034	-0.034	0.000	0.000	0.000	0.000
339	A	349	ILE	0	0.087	0.038	29.314	0.003	0.003	0.000	0.000	0.000	0.000
340	A	350	ARG	1	0.788	0.881	23.139	-0.099	-0.099	0.000	0.000	0.000	0.000
341	A	351	TYR	0	-0.061	-0.041	24.264	0.015	0.015	0.000	0.000	0.000	0.000
342	A	352	TYR	0	-0.031	-0.040	28.361	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	353	TRP	0	0.046	0.026	26.800	0.004	0.004	0.000	0.000	0.000	0.000
344	A	354	PRO	0	0.002	-0.001	26.925	0.009	0.009	0.000	0.000	0.000	0.000
345	A	355	HIS	0	-0.009	-0.009	29.518	0.010	0.010	0.000	0.000	0.000	0.000
346	A	356	SER	0	-0.029	-0.018	33.359	0.014	0.014	0.000	0.000	0.000	0.000
347	A	357	ARG	1	0.862	0.907	35.729	-0.089	-0.089	0.000	0.000	0.000	0.000
348	A	358	ILE	0	0.036	0.039	33.032	0.002	0.002	0.000	0.000	0.000	0.000
349	A	359	LYS	1	0.893	0.952	30.299	-0.194	-0.194	0.000	0.000	0.000	0.000
350	A	360	ASN	0	0.020	0.009	33.357	0.016	0.016	0.000	0.000	0.000	0.000
351	A	361	SER	0	-0.003	0.009	36.480	0.001	0.001	0.000	0.000	0.000	0.000
352	A	362	VAL	0	0.030	-0.008	31.696	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	363	GLU	-1	-0.898	-0.951	32.470	0.252	0.252	0.000	0.000	0.000	0.000
354	A	364	THR	0	-0.046	-0.031	34.605	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	365	MET	0	-0.030	0.000	33.467	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	366	MET	0	-0.007	-0.011	29.968	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	367	VAL	0	-0.012	0.009	34.848	0.004	0.004	0.000	0.000	0.000	0.000
358	A	368	ASN	0	-0.038	-0.039	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.046	-0.032	36.103	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	370	GLN	0	-0.095	-0.060	33.301	0.018	0.018	0.000	0.000	0.000	0.000
361	A	371	GLY	0	-0.023	0.002	37.242	0.002	0.002	0.000	0.000	0.000	0.000
362	A	372	VAL	0	-0.054	-0.034	40.256	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	373	ASP	-1	-0.917	-0.942	39.876	0.173	0.173	0.000	0.000	0.000	0.000
364	A	374	ILE	0	-0.008	-0.008	36.040	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	375	PRO	0	0.019	0.005	39.829	0.002	0.002	0.000	0.000	0.000	0.000
366	A	376	LEU	0	0.043	0.011	38.175	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	377	GLY	0	0.015	0.009	39.718	0.000	0.000	0.000	0.000	0.000	0.000
368	A	378	MET	0	0.002	0.007	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	379	ILE	0	-0.002	0.002	34.796	0.001	0.001	0.000	0.000	0.000	0.000
370	A	380	SER	0	-0.060	-0.038	36.291	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	381	GLN	0	-0.033	-0.004	37.872	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	382	TYR	0	-0.093	-0.078	36.705	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	383	LEU	0	-0.041	-0.022	30.924	0.007	0.007	0.000	0.000	0.000	0.000
374	A	384	PRO	0	0.069	0.035	33.350	0.010	0.010	0.000	0.000	0.000	0.000
375	A	385	LYS	1	0.885	0.923	26.590	-0.149	-0.149	0.000	0.000	0.000	0.000
376	A	386	GLN	0	-0.038	-0.032	27.788	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	387	PHE	0	0.033	0.016	31.106	0.006	0.006	0.000	0.000	0.000	0.000
378	A	388	GLU	-1	-0.903	-0.960	31.581	0.128	0.128	0.000	0.000	0.000	0.000
379	A	389	ARG	1	0.779	0.846	25.262	-0.221	-0.221	0.000	0.000	0.000	0.000
380	A	390	ILE	0	-0.036	-0.007	31.061	0.010	0.010	0.000	0.000	0.000	0.000
381	A	391	GLN	0	-0.056	-0.030	33.942	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	392	SER	0	-0.075	-0.064	30.444	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	393	GLY	0	-0.002	0.006	32.946	0.003	0.003	0.000	0.000	0.000	0.000
384	A	394	GLU	-1	-0.932	-0.931	26.943	0.248	0.248	0.000	0.000	0.000	0.000
385	A	395	LEU	0	-0.094	-0.033	27.168	0.032	0.032	0.000	0.000	0.000	0.000
386	A	396	SER	0	0.024	-0.001	29.874	-0.015	-0.015	0.000	0.000	0.000	0.000
387	A	397	ALA	0	0.046	0.008	31.833	0.007	0.007	0.000	0.000	0.000	0.000
388	A	398	ILE	0	0.012	0.019	30.772	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	399	PRO	0	0.087	0.031	30.983	0.017	0.017	0.000	0.000	0.000	0.000
390	A	400	HIS	0	0.006	-0.003	24.212	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	401	GLN	0	-0.004	-0.010	24.739	0.028	0.028	0.000	0.000	0.000	0.000
392	A	402	LEU	0	0.017	0.014	27.041	0.004	0.004	0.000	0.000	0.000	0.000
393	A	403	ILE	0	0.001	-0.003	25.150	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	404	MET	0	-0.059	-0.012	21.552	0.027	0.027	0.000	0.000	0.000	0.000
395	A	405	ASP	-1	-0.715	-0.828	22.925	0.287	0.287	0.000	0.000	0.000	0.000
396	A	406	LYS	1	0.865	0.927	24.344	-0.182	-0.182	0.000	0.000	0.000	0.000
397	A	407	ILE	0	-0.018	0.000	19.538	-0.014	-0.014	0.000	0.000	0.000	0.000
398	A	408	TYR	0	-0.006	-0.012	19.566	0.002	0.002	0.000	0.000	0.000	0.000
399	A	409	ASP	-1	-0.785	-0.852	19.989	0.188	0.188	0.000	0.000	0.000	0.000
400	A	410	VAL	0	-0.002	0.013	18.298	-0.029	-0.029	0.000	0.000	0.000	0.000
401	A	411	LEU	0	0.028	0.016	14.575	-0.029	-0.029	0.000	0.000	0.000	0.000
402	A	412	ARG	1	0.834	0.903	16.057	-0.304	-0.304	0.000	0.000	0.000	0.000
403	A	413	ALA	0	-0.048	-0.007	18.569	-0.040	-0.040	0.000	0.000	0.000	0.000
404	A	414	TYR	0	0.082	0.023	13.077	-0.027	-0.027	0.000	0.000	0.000	0.000
405	A	415	ARG	1	0.812	0.894	12.939	-0.650	-0.650	0.000	0.000	0.000	0.000
406	A	416	TYR	0	-0.006	-0.013	14.186	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	417	GLY	0	0.055	0.027	15.326	-0.035	-0.035	0.000	0.000	0.000	0.000
408	A	418	CYS	0	-0.081	-0.036	9.873	-0.093	-0.093	0.000	0.000	0.000	0.000
409	A	419	ALA	0	-0.023	-0.003	10.310	-0.084	-0.084	0.000	0.000	0.000	0.000
410	A	420	GLU	-1	-0.805	-0.875	11.294	-0.078	-0.078	0.000	0.000	0.000	0.000

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