FMO DATABASE

FMODB ID: LNM79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7228788.683137
FMO2-HF: Nuclear repulsion	7069944.162656
FMO2-HF: Total energy	-158844.520481
FMO2-MP2: Total energy	-159317.669897

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.
-10.994	-6.033	12.977	-7.313	-10.625	-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 : -0.031 / q_NPA : -0.032

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	0.909	0.942	2.378	-4.143	-1.288	2.212	-2.216	-2.851	-0.020
4	A	4	LEU	0	-0.017	0.000	4.564	0.749	0.864	-0.001	-0.019	-0.095	0.000
5	A	5	ASP	-1	-0.826	-0.874	7.918	-0.679	-0.679	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.063	0.006	10.860	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.832	0.914	12.532	0.784	0.784	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.029	0.019	16.032	0.055	0.055	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.047	-0.022	16.121	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.041	0.010	17.806	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.011	0.002	19.699	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.004	0.001	11.972	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.048	0.016	14.965	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.820	-0.899	16.428	-0.148	-0.148	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.030	0.021	18.599	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.015	0.013	12.318	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.007	-0.006	16.604	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.851	0.922	18.568	0.174	0.174	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.107	-0.074	19.096	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.059	0.037	17.620	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.017	-0.011	18.657	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.010	0.007	21.200	0.009	0.009	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.006	-0.004	14.925	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.850	-0.924	15.928	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.764	-0.848	18.405	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.023	-0.005	19.038	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.841	0.890	11.709	0.166	0.166	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.821	0.889	18.116	0.054	0.054	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.841	0.907	20.772	0.078	0.078	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.015	0.020	17.612	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.009	-0.021	16.364	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.055	-0.022	20.629	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.836	0.903	23.859	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.934	0.980	17.824	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.025	0.002	24.165	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.938	-0.977	26.861	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.063	-0.038	28.801	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.016	-0.019	30.049	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.019	0.010	25.973	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.092	-0.049	25.733	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.042	0.007	21.171	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.038	0.014	20.897	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.026	-0.015	15.362	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.032	-0.008	16.386	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.846	-0.940	16.504	0.178	0.178	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.042	-0.008	17.916	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.029	-0.017	13.465	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.920	-0.972	15.630	0.458	0.458	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.817	-0.829	17.852	0.178	0.178	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.059	-0.050	18.501	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.972	-0.983	20.918	0.149	0.149	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.030	-0.048	23.178	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.007	0.006	18.228	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.925	0.965	21.769	-0.253	-0.253	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.895	-0.936	24.360	0.114	0.114	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.041	-0.022	23.802	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.876	0.931	18.434	-0.308	-0.308	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.804	0.875	24.874	-0.185	-0.185	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.033	0.017	28.796	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.937	0.985	26.221	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.812	-0.890	26.252	0.151	0.151	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.018	0.012	29.894	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.069	-0.052	32.160	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.008	-0.005	31.935	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.042	-0.023	32.990	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.058	-0.017	31.545	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.813	-0.913	32.170	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.785	-0.840	32.225	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.035	0.016	28.483	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.029	-0.024	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.009	0.008	26.746	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.042	-0.004	30.939	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.042	0.003	30.700	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.037	0.015	30.450	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.042	0.027	28.073	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.040	0.020	24.930	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.063	-0.035	24.878	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.010	-0.006	26.573	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.017	0.006	23.038	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.023	0.025	20.135	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.009	-0.023	20.179	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.921	0.982	21.776	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.023	-0.011	18.025	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.019	-0.011	15.261	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.799	-0.878	18.092	0.074	0.074	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.008	0.001	20.387	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.012	-0.001	15.288	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.055	-0.044	12.084	0.033	0.033	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.063	-0.030	17.611	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.890	-0.944	17.957	0.134	0.134	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.122	-0.081	21.840	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.043	0.029	25.296	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.089	-0.037	27.072	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.812	0.877	27.614	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.018	0.016	25.548	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.780	0.872	29.043	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.006	-0.042	24.949	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.024	-0.007	31.000	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.888	-0.950	30.283	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.002	-0.002	32.710	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.019	-0.024	36.104	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.919	-0.941	39.339	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.018	-0.010	40.971	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.859	-0.934	43.021	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.003	-0.002	37.835	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.021	0.010	38.739	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.002	-0.007	40.411	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.945	0.972	39.093	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.009	0.017	35.747	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.028	-0.014	39.721	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.900	0.948	42.721	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.061	-0.032	40.044	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.019	0.007	36.137	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.801	-0.900	39.616	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.007	-0.002	39.986	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.958	0.967	40.461	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.886	0.959	37.011	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.009	-0.005	35.889	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.038	0.006	31.357	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.028	-0.020	33.814	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.066	0.026	28.608	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.012	0.007	32.299	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.010	0.000	27.793	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.005	-0.001	31.238	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.847	0.943	27.819	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.019	0.005	31.053	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.070	0.030	34.339	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.013	-0.032	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.046	-0.014	34.118	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.042	0.010	36.764	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.832	-0.925	36.093	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.009	0.000	34.386	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.016	0.003	36.764	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.007	0.006	40.070	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.045	0.014	38.648	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.007	-0.003	38.070	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	-0.002	39.961	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.022	-0.011	42.397	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.052	0.007	38.405	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.001	0.014	41.828	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.922	0.969	43.571	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.020	-0.011	39.979	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.018	0.001	39.630	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.935	0.966	43.998	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.044	-0.018	47.232	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.032	-0.011	45.835	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.026	-0.007	41.939	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.009	0.023	46.510	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.911	-0.985	47.670	0.032	0.032	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.941	-0.961	43.144	0.047	0.047	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.033	-0.021	42.358	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.882	0.951	41.444	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.949	0.992	37.074	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.790	0.891	37.509	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.009	0.009	36.564	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.047	-0.004	31.840	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.017	0.003	33.872	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.000	0.016	27.492	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.013	-0.043	30.870	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.780	-0.859	31.378	0.062	0.062	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.061	-0.031	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.923	0.939	33.451	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.927	-0.949	35.832	0.032	0.032	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.029	0.009	36.724	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.060	-0.040	38.676	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.006	0.005	34.879	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.904	0.967	32.803	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.060	0.028	37.921	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.050	-0.033	40.484	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.028	0.003	37.871	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.930	-0.958	39.663	0.052	0.052	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.875	0.947	41.716	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.912	-0.978	42.912	0.032	0.032	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.002	0.021	42.149	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.059	-0.028	38.350	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.919	0.977	31.484	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.014	-0.017	33.689	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.010	-0.014	28.277	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.027	-0.002	28.994	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.025	0.016	25.982	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.041	0.003	24.138	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	LYS	1	1.052	1.012	27.213	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.799	-0.899	25.727	0.037	0.037	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.008	0.031	22.475	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.059	0.031	24.591	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.027	-0.004	24.324	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.768	0.866	23.030	0.049	0.049	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.016	0.009	19.108	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.041	-0.032	20.376	0.026	0.026	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.048	0.022	17.881	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.026	0.014	13.763	0.015	0.015	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.015	0.021	18.281	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.042	-0.010	21.816	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.040	-0.012	23.405	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.017	20.720	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.006	0.000	18.207	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.001	-0.004	21.411	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.039	-0.019	23.103	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.075	0.024	17.249	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.001	0.014	21.408	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.056	-0.039	23.120	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.029	0.040	21.538	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.041	-0.004	22.262	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.048	0.040	17.057	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.890	-0.964	14.270	0.503	0.503	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.013	-0.027	14.823	0.075	0.075	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.811	-0.910	15.368	0.426	0.426	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.030	0.016	10.731	0.098	0.098	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.024	-0.004	10.509	0.245	0.245	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.015	-0.014	11.668	0.085	0.085	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.027	-0.002	9.192	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.039	0.022	7.191	0.210	0.210	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.013	-0.004	7.621	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.934	0.967	10.310	-0.751	-0.751	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.873	0.944	5.180	-1.961	-1.961	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.025	0.025	6.541	-0.395	-0.395	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.027	0.036	7.810	-0.279	-0.279	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.877	-0.931	7.171	0.784	0.784	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.066	-0.046	4.162	-0.346	-0.206	0.000	-0.023	-0.117	0.000
220	A	220	ALA	0	-0.010	-0.002	6.799	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.028	-0.027	10.203	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.004	0.036	7.375	0.050	0.050	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.046	0.028	8.734	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.058	0.031	9.487	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.933	-0.981	9.701	-0.402	-0.402	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.927	-0.974	5.189	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.073	-0.015	5.489	-0.422	-0.422	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.015	-0.012	2.660	-0.218	0.266	0.169	-0.114	-0.539	0.000
229	A	229	PRO	0	0.000	-0.002	7.104	0.136	0.136	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.045	0.018	10.191	0.088	0.088	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.868	0.959	7.764	0.770	0.770	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.024	-0.019	10.017	0.027	0.027	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.018	0.021	12.643	0.073	0.073	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.010	0.008	14.831	0.048	0.048	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.017	-0.001	13.224	0.043	0.043	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.030	0.010	16.010	0.037	0.037	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.026	0.020	18.731	0.034	0.034	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.066	-0.035	18.737	0.027	0.027	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.028	-0.017	19.903	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.956	0.994	23.297	0.138	0.138	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.027	-0.007	24.744	0.013	0.013	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.054	-0.010	24.457	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.000	0.003	26.789	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.011	0.006	25.454	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.039	-0.018	17.815	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.004	0.008	21.409	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.014	0.012	14.643	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.009	-0.013	18.197	0.038	0.038	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.018	0.005	14.334	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	250	TYR	0	-0.028	-0.009	15.269	0.052	0.052	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.012	-0.016	14.466	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.818	-0.895	16.615	-0.091	-0.091	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.884	0.935	13.110	-0.063	-0.063	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.007	-0.005	12.060	0.032	0.032	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.031	0.014	16.786	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.027	0.007	19.958	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.015	-0.003	13.918	0.012	0.012	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.017	0.001	18.234	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.029	0.008	20.116	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	TRP	0	-0.014	0.001	15.414	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.026	0.010	17.243	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.039	0.026	19.524	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.041	-0.020	23.071	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.054	-0.027	17.457	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.010	-0.009	20.623	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.805	-0.913	22.086	-0.113	-0.113	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.920	-0.959	25.872	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.068	-0.043	22.865	0.017	0.017	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.007	-0.006	20.754	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.017	0.045	25.368	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.715	0.857	27.542	0.066	0.066	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.023	-0.002	30.621	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.774	-0.882	30.296	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.919	0.941	27.541	0.062	0.062	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.076	-0.032	32.080	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.048	-0.019	35.213	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.066	-0.031	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.913	0.959	33.306	0.058	0.058	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.003	0.001	28.268	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.024	0.006	26.377	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.027	0.010	23.161	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.001	-0.010	25.936	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.014	0.004	22.850	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.023	-0.012	23.844	0.020	0.020	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.021	-0.010	22.532	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.039	0.015	21.692	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.056	-0.037	19.699	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.014	0.018	19.424	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.057	0.001	19.694	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.906	0.943	22.408	0.131	0.131	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.754	-0.862	23.853	-0.158	-0.158	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.026	-0.020	22.569	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.059	-0.024	26.333	0.014	0.014	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.035	-0.023	28.723	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.068	-0.038	26.017	0.006	0.006	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.021	0.024	24.835	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.015	0.000	27.445	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.013	-0.009	29.933	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.039	-0.034	24.416	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.838	0.908	27.009	0.189	0.189	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.859	-0.917	29.323	-0.127	-0.127	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.039	-0.004	31.689	0.011	0.011	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.043	-0.031	32.008	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.009	0.023	27.986	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.875	-0.941	28.824	-0.152	-0.152	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.856	0.914	24.751	0.172	0.172	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.002	0.022	18.194	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.040	-0.030	20.025	0.010	0.010	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.012	0.018	14.904	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.022	0.004	15.189	0.056	0.056	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.029	-0.008	11.035	-0.140	-0.140	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.008	-0.012	11.400	0.162	0.162	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.016	0.007	9.143	-0.276	-0.276	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.895	-0.963	6.870	-2.416	-2.416	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.004	0.006	9.314	0.080	0.080	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.047	-0.006	10.862	0.048	0.048	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.040	-0.031	10.927	0.013	0.013	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.917	-0.968	13.899	0.005	0.005	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.819	-0.892	17.486	-0.216	-0.216	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.009	-0.018	18.955	0.023	0.023	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.950	-0.967	22.592	-0.116	-0.116	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.045	-0.028	24.680	0.011	0.011	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.011	-0.006	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.928	-0.981	30.682	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.045	-0.028	33.646	0.005	0.005	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.965	-0.977	36.371	-0.044	-0.044	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.006	0.004	40.028	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.040	-0.021	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.802	-0.928	36.780	-0.068	-0.068	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.076	-0.029	37.013	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.006	-0.008	32.608	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.031	0.003	32.239	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.069	-0.028	28.493	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.031	-0.025	26.661	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.040	0.054	27.689	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	GLY	0	-0.003	0.013	27.929	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.879	0.952	23.781	0.154	0.154	0.000	0.000	0.000	0.000
338	A	338	THR	0	0.047	0.014	19.123	0.007	0.007	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.024	-0.001	21.236	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.012	0.000	12.079	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.007	0.005	17.450	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.009	0.004	19.037	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.006	0.005	16.160	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.840	0.907	12.213	0.798	0.798	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.003	0.001	16.638	-0.032	-0.032	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.848	-0.934	19.845	-0.220	-0.220	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.001	0.002	16.249	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.857	-0.941	13.976	-0.766	-0.766	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.023	0.021	17.878	0.015	0.015	0.000	0.000	0.000	0.000
350	A	350	THR	0	0.007	-0.003	20.928	0.032	0.032	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.081	-0.055	14.271	0.020	0.020	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.947	-0.978	19.226	-0.290	-0.290	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.019	0.013	21.241	0.027	0.027	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.037	-0.026	20.672	0.025	0.025	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.006	-0.004	20.890	0.015	0.015	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.937	-0.956	22.974	-0.168	-0.168	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.006	0.009	26.181	0.016	0.016	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.025	-0.007	26.449	0.014	0.014	0.000	0.000	0.000	0.000
359	A	359	GLN	0	-0.055	-0.032	24.073	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.862	0.926	21.249	0.225	0.225	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.014	0.006	17.589	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.037	-0.016	12.710	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.045	0.021	12.422	0.051	0.051	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.031	-0.021	8.167	-0.161	-0.161	0.000	0.000	0.000	0.000
365	A	365	PHE	0	0.001	-0.007	7.147	0.334	0.334	0.000	0.000	0.000	0.000
366	A	366	LEU	0	-0.013	-0.018	5.374	-1.016	-1.016	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.051	0.026	1.890	-0.248	-0.790	3.526	-1.339	-1.645	-0.005
368	A	368	GLU	-1	-0.783	-0.870	5.011	0.692	0.821	-0.001	-0.016	-0.111	0.000
369	A	369	VAL	0	-0.016	-0.006	7.609	0.250	0.250	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.017	-0.033	7.253	0.091	0.091	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.049	0.018	9.655	0.136	0.136	0.000	0.000	0.000	0.000
372	A	372	TYR	0	0.051	0.028	3.061	-0.887	-0.065	0.066	-0.353	-0.536	0.003
373	A	373	ALA	0	0.036	0.021	5.375	0.524	0.524	0.000	0.000	0.000	0.000
374	A	374	VAL	0	0.006	-0.002	6.334	-0.545	-0.545	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.037	0.016	9.813	-0.213	-0.213	0.000	0.000	0.000	0.000
376	A	376	TRP	0	-0.023	0.003	2.295	-2.177	-1.219	7.006	-3.233	-4.731	-0.015
377	A	377	LEU	0	-0.003	-0.007	7.534	-0.475	-0.475	0.000	0.000	0.000	0.000
378	A	378	MET	0	-0.021	-0.020	9.157	-0.137	-0.137	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.001	-0.011	10.442	-0.093	-0.093	0.000	0.000	0.000	0.000
380	A	380	HIS	0	-0.009	-0.010	7.980	-0.159	-0.159	0.000	0.000	0.000	0.000
381	A	381	LEU	0	0.001	-0.003	10.605	-0.057	-0.057	0.000	0.000	0.000	0.000
382	A	382	MET	0	-0.034	0.007	13.784	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	TRP	0	0.031	-0.003	11.949	-0.029	-0.029	0.000	0.000	0.000	0.000
384	A	384	GLN	0	0.013	0.038	13.009	-0.076	-0.076	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.011	-0.025	14.524	0.013	0.013	0.000	0.000	0.000	0.000
386	A	386	ALA	0	0.001	0.001	17.611	0.015	0.015	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.014	-0.017	12.568	0.019	0.019	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.008	0.000	17.888	0.010	0.010	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.020	0.013	20.008	0.013	0.013	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.894	-0.919	21.305	-0.046	-0.046	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.059	-0.030	18.509	0.007	0.007	0.000	0.000	0.000	0.000
392	A	392	TRP	0	-0.072	-0.045	22.340	0.006	0.006	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.936	-0.964	25.512	-0.060	-0.060	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.034	0.019	25.782	0.008	0.008	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.018	0.005	26.634	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.059	0.012	23.112	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.005	-0.005	21.374	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.859	-0.921	26.409	-0.021	-0.021	0.000	0.000	0.000	0.000
399	A	399	GLN	0	0.039	0.012	29.370	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	400	PRO	0	0.026	0.009	31.837	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.021	0.016	34.321	0.002	0.002	0.000	0.000	0.000	0.000
402	A	402	VAL	0	0.003	0.005	32.834	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.977	-0.982	36.043	-0.008	-0.008	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.063	0.022	38.995	0.002	0.002	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.074	0.033	39.977	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.973	0.992	34.864	0.008	0.008	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.014	-0.001	41.171	0.002	0.002	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.013	-0.018	44.336	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	THR	0	0.003	0.005	42.470	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.965	0.975	41.984	0.004	0.004	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.950	0.986	46.861	0.015	0.015	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.904	0.940	47.588	0.019	0.019	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.011	-0.007	45.754	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.044	0.002	49.891	0.001	0.001	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.005	0.011	52.567	0.001	0.001	0.000	0.000	0.000	0.000

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