FMO DATABASE

FMODB ID: MN69Z

Calculation Name: 1ZZG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLL6

Base Structure: X-ray

Registration Date: 2023-09-20

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	415
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7244736.629742
FMO2-HF: Nuclear repulsion	7085890.684612
FMO2-HF: Total energy	-158845.945131
FMO2-MP2: Total energy	-159318.994291

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.
-14.123	-8.79	14.444	-8.055	-11.722	-0.031

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 : -0.002 / q_NPA : -0.008

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	ARG	1	0.830	0.886	2.537	-4.002	-0.210	1.400	-2.387	-2.805	-0.020
4	A	4	LEU	0	-0.005	0.004	4.583	1.110	1.252	-0.001	-0.016	-0.124	0.000
5	A	5	ASP	-1	-0.780	-0.853	7.262	-1.638	-1.638	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.062	0.012	10.413	0.133	0.133	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.768	0.870	12.759	1.313	1.313	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.046	0.032	15.552	0.081	0.081	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.042	-0.013	16.110	0.081	0.081	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.038	0.010	17.573	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.006	0.006	19.054	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.006	-0.008	11.765	0.039	0.039	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.050	0.013	14.552	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.898	16.042	-0.300	-0.300	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.037	0.016	18.576	0.034	0.034	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	-0.009	11.668	0.037	0.037	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.005	0.000	16.307	0.053	0.053	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.816	0.897	17.914	0.348	0.348	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.038	-0.037	19.186	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.076	0.043	16.834	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.003	-0.014	17.765	0.024	0.024	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.016	0.002	20.627	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.001	0.003	14.714	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.778	-0.870	14.539	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.808	-0.859	17.932	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.023	-0.013	18.740	0.025	0.025	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.779	0.842	10.991	0.074	0.074	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.834	0.887	17.769	0.057	0.057	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.733	0.843	20.810	0.116	0.116	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	0.011	17.309	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.002	-0.011	16.306	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.053	-0.024	20.450	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.808	0.895	23.647	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.834	0.910	18.552	-0.284	-0.284	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.017	0.000	24.078	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.891	-0.937	27.044	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.046	-0.027	29.101	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.042	-0.032	30.476	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.020	-0.003	26.004	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.116	-0.051	26.088	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.064	0.018	21.527	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.024	0.013	21.300	0.028	0.028	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.001	-0.010	16.092	0.037	0.037	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.020	0.013	17.002	0.041	0.041	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.799	-0.895	16.838	0.419	0.419	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.036	-0.009	18.007	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.020	-0.011	13.357	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.802	-0.891	14.995	1.033	1.033	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.820	-0.855	17.946	0.299	0.299	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.055	-0.047	17.926	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.962	-0.977	20.314	0.281	0.281	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.003	-0.048	22.892	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.014	0.000	17.538	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.936	0.972	20.536	-0.492	-0.492	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.822	-0.892	23.788	0.151	0.151	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.020	-0.012	22.831	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.793	0.872	17.557	-0.446	-0.446	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.827	0.876	24.594	-0.293	-0.293	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.028	0.005	28.178	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.870	0.951	25.363	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.817	-0.873	25.463	0.236	0.236	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.022	0.000	29.156	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.039	-0.024	31.376	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.038	0.014	31.195	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.072	-0.039	32.256	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.034	-0.007	30.832	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.712	-0.822	31.107	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.789	-0.847	31.596	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.021	0.008	27.877	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.030	-0.028	30.779	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.032	0.029	26.209	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.030	-0.001	30.338	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.013	-0.007	30.489	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.022	0.014	30.103	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.026	0.021	27.756	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.045	0.022	24.522	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.081	-0.057	24.367	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.004	-0.007	25.629	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.003	23.076	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.039	0.026	19.618	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.017	-0.023	19.453	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.838	0.920	20.989	0.102	0.102	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.041	-0.015	17.447	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.014	-0.002	14.707	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.809	-0.888	17.375	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.001	-0.007	20.208	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.001	0.014	14.827	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.050	-0.030	11.659	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.060	-0.032	17.446	0.060	0.060	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.866	-0.937	17.253	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.104	-0.064	21.240	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.027	0.024	24.625	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.081	-0.029	26.367	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.783	0.848	27.251	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.018	0.013	25.070	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.775	0.869	28.497	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.029	-0.048	24.457	0.009	0.009	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.031	-0.019	30.741	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.805	-0.887	29.096	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.002	-0.003	31.842	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.020	-0.023	35.269	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.892	-0.936	38.577	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.011	-0.003	40.301	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.861	-0.934	42.765	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.000	-0.005	37.408	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.002	0.005	38.051	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.020	-0.019	39.865	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.967	0.981	39.298	0.052	0.052	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.021	0.031	35.283	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.017	-0.007	39.217	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.899	0.959	42.110	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.064	-0.052	39.902	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.028	0.009	35.820	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.771	-0.892	38.867	0.023	0.023	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.003	-0.001	39.082	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.925	0.950	39.846	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.842	0.914	36.179	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.021	-0.016	35.067	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.043	-0.007	30.776	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.008	-0.005	32.797	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.055	0.026	27.896	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.002	0.012	31.843	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.023	0.011	27.223	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.005	-0.020	30.649	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.810	0.947	28.302	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.038	0.008	31.145	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.040	0.030	34.270	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.002	-0.030	36.144	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.049	0.005	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.056	0.026	36.600	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.753	-0.873	35.468	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.038	0.015	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.018	-0.014	36.080	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.013	0.002	39.602	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.049	0.021	38.057	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.010	-0.004	37.231	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.004	0.001	39.306	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.016	-0.003	42.015	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.059	0.013	38.018	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.015	0.002	41.083	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.926	0.966	42.856	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.010	-0.012	39.232	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.024	0.018	38.795	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.912	0.960	43.198	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.056	-0.023	46.512	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.058	-0.029	45.093	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.033	-0.004	41.450	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.028	0.026	45.988	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.821	-0.926	46.628	0.043	0.043	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.865	-0.911	42.188	0.057	0.057	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.054	-0.034	41.817	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.825	0.893	40.721	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.906	0.961	36.066	-0.083	-0.083	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.768	0.874	36.575	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.019	-0.006	35.699	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.014	0.022	30.798	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.013	33.168	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.008	-0.005	26.798	0.018	0.018	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.009	-0.023	30.185	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.717	-0.852	30.770	0.091	0.091	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.040	-0.017	30.236	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.854	0.913	32.959	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.877	-0.914	35.474	0.054	0.054	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.047	0.017	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.060	-0.044	38.523	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.030	-0.005	34.403	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.807	0.914	32.735	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.063	0.028	37.548	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.053	-0.034	39.755	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.024	0.002	37.253	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.841	-0.912	37.746	0.084	0.084	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.807	0.897	41.025	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.838	-0.909	42.483	0.038	0.038	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.008	0.013	41.466	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.044	-0.010	37.595	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.798	0.893	30.322	-0.139	-0.139	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.022	0.012	33.465	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.013	0.001	27.304	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.014	-0.004	28.173	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.001	0.009	25.643	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.048	0.007	24.488	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.927	0.946	27.473	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.751	-0.876	26.289	0.067	0.067	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.019	0.020	22.782	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.067	0.029	24.988	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.017	-0.007	24.493	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.770	0.851	23.197	0.110	0.110	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.043	0.014	19.802	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.036	-0.034	20.232	0.036	0.036	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.039	0.028	17.918	0.028	0.028	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.042	0.022	13.908	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.012	-0.005	17.771	0.046	0.046	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.022	-0.015	21.328	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.037	-0.012	23.093	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.033	0.025	20.072	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.016	0.001	17.330	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.004	-0.001	20.466	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.024	-0.011	22.473	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.040	0.018	16.580	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.030	0.022	20.518	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.053	-0.048	22.387	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.030	0.020	21.259	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.012	0.009	21.822	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.029	0.032	16.544	0.024	0.024	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.851	-0.916	14.164	0.619	0.619	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.021	-0.014	14.397	0.023	0.023	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.798	-0.897	14.799	0.597	0.597	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.037	0.014	10.266	0.156	0.156	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.017	0.003	9.711	0.147	0.147	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.030	-0.007	10.932	0.036	0.036	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.036	-0.023	9.238	0.045	0.045	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.038	0.020	6.507	0.473	0.473	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.022	-0.011	7.501	0.089	0.089	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.834	0.894	10.326	-1.244	-1.244	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.822	0.900	5.007	-4.592	-4.592	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.005	0.014	7.181	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.018	0.019	8.581	-0.343	-0.343	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.797	-0.882	7.745	3.041	3.041	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.034	-0.021	3.990	-0.535	-0.378	0.000	-0.026	-0.131	0.000
220	A	220	ALA	0	-0.003	0.009	6.757	-0.364	-0.364	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.027	-0.018	10.125	-0.112	-0.112	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.007	0.023	7.231	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.041	0.020	8.934	-0.147	-0.147	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.025	0.017	8.962	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.851	-0.923	8.991	-1.204	-1.204	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.835	-0.936	4.563	-0.620	-0.547	-0.001	-0.003	-0.069	0.000
227	A	227	SER	0	-0.078	-0.026	4.860	-0.429	-0.383	-0.001	0.000	-0.044	0.000
228	A	228	LEU	0	0.009	-0.015	2.822	-0.214	0.214	0.088	-0.086	-0.430	0.000
229	A	229	PRO	0	0.018	0.002	7.160	0.072	0.072	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.020	0.017	10.382	0.050	0.050	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.776	0.905	7.915	1.462	1.462	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.002	-0.031	9.918	0.039	0.039	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.017	0.019	12.517	0.081	0.081	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.019	-0.003	14.806	0.059	0.059	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.023	-0.007	12.659	0.049	0.049	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.025	0.014	15.751	0.049	0.049	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.003	0.006	18.618	0.048	0.048	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.055	-0.032	18.644	0.040	0.040	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.002	-0.009	19.702	0.022	0.022	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.915	0.988	23.164	0.230	0.230	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.018	-0.003	24.745	0.023	0.023	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.041	-0.009	24.324	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.003	-0.001	26.635	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.004	0.010	25.434	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.029	-0.027	17.740	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.010	0.012	21.971	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.009	0.004	15.068	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.007	0.000	18.458	0.052	0.052	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.013	0.000	14.443	-0.108	-0.108	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.002	0.001	15.609	0.084	0.084	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.024	-0.011	14.722	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.754	-0.842	16.857	-0.279	-0.279	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.846	0.921	13.510	0.266	0.266	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.005	0.000	12.268	0.015	0.015	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.008	-0.013	16.939	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.010	0.000	20.004	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.002	-0.005	13.591	0.024	0.024	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.011	0.003	18.033	0.006	0.006	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.015	0.007	20.075	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	TRP	0	-0.035	-0.016	15.406	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.036	0.017	17.438	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.031	0.014	19.853	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.072	-0.051	23.553	0.018	0.018	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.024	-0.018	17.907	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.007	0.023	20.684	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.778	-0.893	22.262	-0.224	-0.224	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.903	-0.926	26.063	-0.076	-0.076	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.038	-0.034	22.989	0.035	0.035	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.044	-0.022	20.926	0.019	0.019	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.011	0.022	25.616	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.725	0.868	27.890	0.123	0.123	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.029	-0.018	30.822	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.790	-0.889	30.405	-0.113	-0.113	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.834	0.890	27.045	0.090	0.090	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.066	-0.025	31.374	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.027	0.001	35.443	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.064	-0.047	33.571	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.918	0.956	33.231	0.110	0.110	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.010	-0.003	28.443	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.035	0.011	26.737	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.032	-0.002	23.259	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.006	-0.007	25.336	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.004	0.005	23.074	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.024	-0.011	23.842	0.030	0.030	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.020	-0.005	22.606	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.025	0.014	21.908	0.023	0.023	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.064	-0.037	19.642	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.015	0.022	19.807	0.022	0.022	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.047	0.003	20.301	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.815	0.881	22.778	0.316	0.316	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.738	-0.866	24.318	-0.327	-0.327	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.017	-0.016	23.082	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.039	-0.008	26.841	0.031	0.031	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.059	-0.022	28.985	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.078	-0.063	26.381	0.016	0.016	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.018	0.009	24.827	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.024	0.010	27.602	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.039	-0.022	30.428	0.008	0.008	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.040	-0.042	24.824	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.785	0.861	27.351	0.343	0.343	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.869	-0.918	29.596	-0.236	-0.236	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.035	0.001	31.799	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.050	-0.032	31.532	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.027	0.027	27.927	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.880	-0.933	28.161	-0.286	-0.286	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.852	0.920	24.949	0.315	0.315	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.007	0.015	18.119	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.034	-0.014	19.914	0.015	0.015	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.002	0.010	14.962	-0.058	-0.058	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.019	0.002	15.521	0.067	0.067	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.006	0.002	11.315	-0.199	-0.199	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.021	-0.012	11.763	0.228	0.228	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.014	0.012	9.546	-0.395	-0.395	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.785	-0.896	6.830	-2.263	-2.263	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.011	-0.007	9.341	0.247	0.247	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.020	-0.001	10.913	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.060	-0.040	11.127	0.031	0.031	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.934	-0.966	13.928	0.012	0.012	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.797	-0.879	17.500	-0.386	-0.386	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.018	-0.013	19.357	0.039	0.039	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.906	-0.958	23.046	-0.175	-0.175	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.037	-0.020	25.110	0.013	0.013	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.006	-0.002	27.671	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.929	-0.983	31.012	-0.115	-0.115	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.059	-0.036	34.093	0.007	0.007	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.934	-0.962	36.780	-0.081	-0.081	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.038	-0.022	40.477	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.033	-0.016	35.665	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.783	-0.899	37.107	-0.121	-0.121	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.052	-0.018	37.387	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.006	-0.006	32.930	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.002	-0.010	32.480	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.052	-0.027	29.181	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.016	-0.019	26.915	-0.020	-0.020	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.041	0.041	28.206	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.035	0.039	28.064	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.782	0.903	24.337	0.214	0.214	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.005	-0.029	19.442	0.010	0.010	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.025	0.011	21.605	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	340	PHE	0	0.001	-0.002	12.357	-0.018	-0.018	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.003	0.000	17.784	-0.046	-0.046	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.002	0.007	19.302	-0.034	-0.034	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.002	0.005	16.491	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.781	0.879	11.488	1.324	1.324	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.006	0.002	16.990	-0.053	-0.053	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.838	-0.924	20.124	-0.405	-0.405	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.009	0.005	16.510	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.773	-0.880	13.928	-1.263	-1.263	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.015	0.015	17.916	0.019	0.019	0.000	0.000	0.000	0.000
350	A	350	THR	0	-0.004	-0.014	20.868	0.054	0.054	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.096	-0.067	13.964	0.049	0.049	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.928	-0.968	19.155	-0.565	-0.565	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.009	0.007	21.239	0.042	0.042	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.029	-0.016	20.809	0.043	0.043	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.000	0.000	20.906	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.877	-0.910	22.982	-0.309	-0.309	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.001	0.011	26.370	0.029	0.029	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.028	-0.011	26.129	0.021	0.021	0.000	0.000	0.000	0.000
359	A	359	GLN	0	-0.052	-0.043	24.002	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.866	0.926	21.105	0.393	0.393	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.017	0.014	18.071	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.037	-0.024	11.833	0.026	0.026	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.046	0.025	12.663	0.082	0.082	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.037	-0.031	8.093	-0.187	-0.187	0.000	0.000	0.000	0.000
365	A	365	PHE	0	0.009	0.005	7.408	0.326	0.326	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.008	0.003	5.714	-1.222	-1.222	0.000	0.000	0.000	0.000
367	A	367	PRO	0	-0.006	-0.002	2.230	-0.188	0.100	1.947	-0.835	-1.400	-0.001
368	A	368	GLU	-1	-0.763	-0.859	5.132	-0.128	-0.007	-0.001	-0.010	-0.110	0.000
369	A	369	VAL	0	0.004	-0.001	8.177	-0.180	-0.180	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.024	-0.019	7.085	0.344	0.344	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.038	0.003	9.118	-0.124	-0.124	0.000	0.000	0.000	0.000
372	A	372	TYR	0	0.029	0.022	2.718	-2.790	-1.771	0.231	-0.496	-0.755	0.002
373	A	373	ALA	0	0.020	0.013	4.801	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.029	0.009	5.708	-0.152	-0.152	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.040	0.012	9.209	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	376	TRP	0	-0.037	0.004	2.417	-1.941	-2.674	10.782	-4.196	-5.854	-0.012
377	A	377	LEU	0	0.021	0.007	7.523	-0.028	-0.028	0.000	0.000	0.000	0.000
378	A	378	MET	0	-0.031	-0.019	9.400	0.080	0.080	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.005	-0.017	11.122	-0.081	-0.081	0.000	0.000	0.000	0.000
380	A	380	HIS	0	-0.011	-0.006	8.775	0.026	0.026	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.009	0.000	11.090	-0.015	-0.015	0.000	0.000	0.000	0.000
382	A	382	MET	0	-0.042	0.013	14.137	0.035	0.035	0.000	0.000	0.000	0.000
383	A	383	TRP	0	0.040	-0.014	12.695	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	384	GLN	0	0.024	0.037	12.938	-0.110	-0.110	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.015	-0.024	14.657	0.011	0.011	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.014	-0.005	17.607	0.023	0.023	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.004	-0.014	12.649	0.021	0.021	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.018	0.006	17.610	0.004	0.004	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.024	0.012	19.976	0.013	0.013	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.840	-0.897	21.249	-0.049	-0.049	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.042	-0.017	18.161	0.008	0.008	0.000	0.000	0.000	0.000
392	A	392	TRP	0	-0.045	-0.040	22.183	0.006	0.006	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.791	-0.858	25.379	-0.087	-0.087	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.025	0.018	25.836	0.012	0.012	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.028	-0.024	26.640	0.006	0.006	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.053	0.022	22.923	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.027	0.010	21.381	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.852	-0.891	26.557	-0.052	-0.052	0.000	0.000	0.000	0.000
399	A	399	GLN	0	0.070	0.028	29.231	-0.015	-0.015	0.000	0.000	0.000	0.000
400	A	400	PRO	0	0.029	0.010	31.770	0.002	0.002	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.009	0.011	34.639	0.003	0.003	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.002	-0.003	33.121	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.944	-0.959	36.428	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.044	0.018	39.521	0.003	0.003	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.073	0.034	40.186	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.894	0.941	35.454	0.048	0.048	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.046	-0.009	41.402	0.006	0.006	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.006	-0.007	44.613	0.003	0.003	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.015	-0.019	42.321	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.928	0.948	42.928	0.025	0.025	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.975	0.991	46.676	0.037	0.037	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.907	0.947	47.626	0.049	0.049	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.015	-0.004	45.033	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.026	0.003	49.553	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.026	-0.003	52.318	0.002	0.002	0.000	0.000	0.000	0.000

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