FMO DATABASE

FMODB ID: M35KZ

Calculation Name: 3DQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DQQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZMG5

Base Structure: X-ray

Registration Date: 2023-06-20

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	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6953008.674494
FMO2-HF: Nuclear repulsion	6793948.683271
FMO2-HF: Total energy	-159059.991224
FMO2-MP2: Total energy	-159518.801767

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-0.618	0.642	4.061	-2.579	-2.74	-0.018

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.009

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	2	LEU	0	0.035	0.020	3.869	0.311	1.478	-0.010	-0.561	-0.596	0.001
4	A	3	LYS	1	0.873	0.929	5.928	0.010	0.010	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.010	-0.001	9.149	0.078	0.078	0.000	0.000	0.000	0.000
6	A	5	GLY	0	0.042	-0.002	10.676	-0.071	-0.071	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.027	-0.018	12.204	0.070	0.070	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.015	0.001	15.397	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.015	-0.003	17.943	0.024	0.024	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.765	-0.860	20.706	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.787	-0.888	23.817	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.040	0.033	21.944	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.004	-0.015	22.904	0.002	0.002	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.024	-0.025	24.062	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.013	0.001	19.062	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.057	0.027	19.362	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.887	-0.915	20.557	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.022	-0.007	17.839	0.009	0.009	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.040	0.018	15.823	0.003	0.003	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.021	0.014	16.579	0.020	0.020	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.027	-0.022	19.140	0.019	0.019	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.006	0.003	13.680	0.013	0.013	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.000	0.016	14.258	0.032	0.032	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.770	-0.859	16.302	0.078	0.078	0.000	0.000	0.000	0.000
25	A	24	ASN	0	-0.064	-0.041	18.449	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.000	0.000	16.293	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	MET	0	-0.010	0.008	11.187	0.029	0.029	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.029	0.011	9.192	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.014	-0.014	9.894	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.011	0.014	9.668	0.052	0.052	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.018	-0.011	11.882	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.023	-0.023	11.091	0.009	0.009	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.031	-0.005	15.499	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.802	-0.893	19.209	-0.165	-0.165	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.021	-0.014	17.242	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.007	-0.001	13.022	0.022	0.022	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.012	-0.010	14.954	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.003	0.012	12.637	0.023	0.023	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.014	-0.003	6.702	-0.107	-0.107	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.054	-0.030	2.595	-0.090	0.003	4.071	-2.018	-2.144	-0.019
41	A	40	PRO	0	-0.017	-0.010	6.059	0.130	0.130	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.889	-0.933	4.838	0.256	0.256	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.001	-0.005	5.794	-0.137	-0.137	0.000	0.000	0.000	0.000
44	A	43	CYS	0	-0.078	-0.039	5.828	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.776	-0.868	5.244	0.334	0.334	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.009	-0.012	7.143	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.016	0.000	7.976	0.052	0.052	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.044	-0.020	10.691	0.007	0.007	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.006	0.004	13.134	0.024	0.024	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.019	-0.007	16.247	0.023	0.023	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.003	0.004	19.540	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.915	0.937	22.187	0.140	0.140	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.035	0.003	24.071	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.780	0.866	26.563	0.097	0.097	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.023	0.001	29.019	0.004	0.004	0.000	0.000	0.000	0.000
56	A	55	CYS	0	-0.035	0.036	29.163	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.057	0.026	31.656	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	ALA	0	0.119	0.063	30.847	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	58	GLN	0	-0.023	-0.007	29.627	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.870	-0.947	27.651	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.039	0.011	26.368	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.011	0.009	24.870	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.876	0.931	24.051	0.128	0.128	0.000	0.000	0.000	0.000
64	A	63	GLN	0	0.031	0.002	22.381	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	64	SER	0	0.008	-0.011	20.464	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.022	-0.014	19.363	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.017	0.000	18.809	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.022	0.009	16.126	-0.041	-0.041	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.015	0.013	14.647	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.038	-0.022	14.511	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	70	TRP	0	-0.032	-0.024	8.940	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.051	0.022	10.346	-0.141	-0.141	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.868	0.923	9.755	0.183	0.183	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.897	0.958	10.280	0.397	0.397	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.054	-0.015	6.005	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.032	0.012	5.494	-0.769	-0.769	0.000	0.000	0.000	0.000
77	A	76	CYS	0	-0.076	-0.024	7.645	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.036	-0.004	8.746	0.151	0.151	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.029	-0.016	11.011	0.130	0.130	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.003	0.001	13.434	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.017	-0.037	15.561	0.054	0.054	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.019	-0.009	17.864	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.827	0.920	20.063	0.130	0.130	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.057	0.011	21.740	0.003	0.003	0.000	0.000	0.000	0.000
85	A	84	CYS	0	-0.062	-0.030	25.404	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.026	-0.032	28.194	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.075	-0.080	29.368	0.005	0.005	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.014	-0.006	29.940	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.785	-0.859	31.264	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	89	SER	0	-0.032	-0.013	31.777	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.024	0.005	34.035	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.032	0.000	36.039	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.946	-0.961	36.951	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.021	0.001	32.951	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	94	ASN	0	0.004	-0.039	28.885	0.008	0.008	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.002	0.006	27.874	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.041	0.023	28.204	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	97	PRO	0	0.017	0.002	29.312	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.027	-0.006	23.739	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.012	-0.004	24.741	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.715	-0.834	25.319	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.018	-0.006	25.365	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.011	-0.013	19.406	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	103	MET	0	-0.052	-0.015	21.644	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.002	0.006	23.811	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	105	ALA	0	-0.024	-0.006	20.811	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.068	-0.045	16.556	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.952	-0.957	20.517	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	108	THR	0	0.017	0.023	22.835	0.016	0.016	0.000	0.000	0.000	0.000
110	A	109	SER	0	0.000	-0.026	24.797	0.007	0.007	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.012	0.001	26.702	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.020	-0.016	23.880	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.008	0.015	24.002	0.012	0.012	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.011	0.029	25.827	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.007	-0.026	25.742	0.012	0.012	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.048	0.019	26.526	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.010	0.024	28.652	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.023	-0.001	25.897	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	PRO	0	0.004	0.007	28.993	0.003	0.003	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.004	0.011	28.241	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.025	0.021	28.451	0.006	0.006	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.028	0.007	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.869	0.938	31.408	0.038	0.038	0.000	0.000	0.000	0.000
124	A	123	THR	0	-0.010	0.003	32.336	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	VAL	0	0.008	-0.001	32.370	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	TYR	0	0.013	0.018	35.063	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.016	-0.026	38.036	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.023	0.010	35.961	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.024	-0.022	37.047	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.004	-0.001	33.386	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.015	-0.012	36.660	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.003	-0.011	36.216	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	MET	0	-0.030	-0.018	36.603	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.050	-0.024	39.421	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.027	0.028	41.955	0.001	0.001	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.037	0.022	41.289	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.010	0.001	36.174	0.001	0.001	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.018	0.027	39.751	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.948	-0.978	42.804	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.023	-0.010	40.366	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.007	-0.016	42.342	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	MET	0	-0.012	-0.002	36.874	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.889	0.955	40.032	0.028	0.028	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.028	-0.022	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	HIS	0	0.020	0.010	34.774	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.009	-0.020	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ILE	0	-0.047	-0.005	35.576	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	ASN	0	-0.051	-0.035	34.842	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	148	PRO	0	0.001	0.018	37.962	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	MET	0	0.020	0.021	35.549	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.001	-0.018	40.073	0.003	0.003	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.796	-0.864	41.319	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.005	-0.015	39.198	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	TYR	0	-0.050	-0.017	38.494	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.022	0.009	32.655	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	155	PRO	0	0.016	0.008	35.517	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.905	0.927	37.000	0.039	0.039	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.039	-0.012	35.986	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	MET	0	-0.028	0.009	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.843	-0.936	34.663	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.068	-0.027	37.288	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	GLN	0	-0.024	-0.008	32.568	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	162	ALA	0	-0.001	-0.007	32.264	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	163	GLN	0	-0.037	-0.020	31.766	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	GLY	0	-0.014	-0.003	34.478	0.003	0.003	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.842	0.926	35.616	0.057	0.057	0.000	0.000	0.000	0.000
167	A	166	CYS	0	-0.039	-0.014	33.697	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	167	GLY	0	0.020	0.024	34.251	0.005	0.005	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.017	-0.022	34.626	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	169	ILE	0	-0.012	-0.001	31.534	0.002	0.002	0.000	0.000	0.000	0.000
171	A	170	PRO	0	0.020	0.017	34.497	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.026	-0.014	35.122	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.047	0.006	35.929	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.002	-0.008	34.408	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.060	-0.016	30.503	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.845	-0.896	33.166	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.921	-0.946	35.880	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.003	0.017	32.540	0.003	0.003	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.037	-0.003	27.086	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.041	-0.022	29.885	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	180	ALA	0	0.054	0.034	32.051	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	THR	0	0.057	0.021	29.422	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.987	0.995	26.715	0.024	0.024	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.016	0.007	29.969	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	184	ALA	0	-0.010	-0.005	33.406	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.019	0.004	27.541	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.031	-0.027	30.843	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	187	ARG	1	0.919	0.976	32.057	0.032	0.032	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.031	0.017	33.019	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.015	-0.007	27.799	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.048	-0.026	32.829	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.911	-0.959	35.946	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	192	GLY	0	-0.003	0.014	35.493	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.077	-0.039	34.211	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.832	0.920	27.967	0.117	0.117	0.000	0.000	0.000	0.000
196	A	195	TYR	0	-0.007	-0.046	28.676	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.007	0.006	29.680	0.008	0.008	0.000	0.000	0.000	0.000
198	A	197	VAL	0	0.013	0.001	29.832	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.033	-0.022	27.066	0.005	0.005	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.720	-0.842	30.974	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	200	ALA	0	-0.029	-0.029	30.256	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.013	-0.010	32.373	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.014	-0.012	32.657	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.783	-0.889	27.334	0.005	0.005	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.898	0.943	27.825	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	HIS	0	-0.023	-0.025	29.169	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	206	LEU	0	0.011	0.012	25.427	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.832	-0.908	24.313	0.014	0.014	0.000	0.000	0.000	0.000
209	A	208	ILE	0	-0.036	-0.009	24.818	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	GLN	0	-0.011	0.008	25.809	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.049	0.016	21.957	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.889	-0.936	21.589	0.021	0.021	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.090	-0.042	23.455	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.023	-0.010	21.776	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	214	ARG	1	0.824	0.880	16.688	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.803	-0.855	16.606	-0.086	-0.086	0.000	0.000	0.000	0.000
217	A	216	ALA	0	-0.030	-0.003	18.021	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.050	0.016	16.973	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	218	LEU	0	-0.023	-0.002	17.124	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	219	VAL	0	-0.028	-0.001	19.552	0.031	0.031	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.007	-0.011	20.925	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.045	0.013	23.323	0.014	0.014	0.000	0.000	0.000	0.000
223	A	222	GLY	0	0.029	0.031	23.978	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	223	SER	0	-0.025	-0.064	21.963	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	224	GLY	0	0.017	0.020	22.295	0.005	0.005	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.021	0.006	21.823	0.008	0.008	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.026	0.019	18.265	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	MET	0	-0.015	0.006	18.590	0.007	0.007	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.020	0.012	20.438	0.016	0.016	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.022	-0.021	17.149	0.017	0.017	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.007	0.002	15.793	0.008	0.008	0.000	0.000	0.000	0.000
232	A	231	ARG	1	0.800	0.858	16.853	0.015	0.015	0.000	0.000	0.000	0.000
233	A	232	GLN	0	-0.068	-0.035	18.246	0.027	0.027	0.000	0.000	0.000	0.000
234	A	233	TRP	0	-0.021	-0.017	13.586	0.040	0.040	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.021	0.010	15.705	0.048	0.048	0.000	0.000	0.000	0.000
236	A	235	LYS	1	0.782	0.875	17.527	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	236	HIS	0	-0.032	-0.009	16.928	0.012	0.012	0.000	0.000	0.000	0.000
238	A	237	GLY	0	-0.019	0.005	16.695	0.034	0.034	0.000	0.000	0.000	0.000
239	A	238	VAL	0	0.071	0.037	15.469	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.105	-0.052	16.432	0.027	0.027	0.000	0.000	0.000	0.000
241	A	240	GLN	0	-0.006	0.013	9.552	0.041	0.041	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.010	-0.006	13.145	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	242	ARG	1	0.814	0.883	12.997	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	243	SER	0	0.039	-0.028	15.876	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	244	ALA	0	0.024	0.028	12.448	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	245	GLY	0	0.060	0.041	14.483	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.053	-0.034	17.179	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.039	0.003	20.179	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	LEU	0	0.004	-0.006	19.843	0.011	0.011	0.000	0.000	0.000	0.000
250	A	249	SER	0	-0.025	-0.031	23.460	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.031	0.007	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	251	ARG	1	0.851	0.917	29.492	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.030	0.013	30.331	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	VAL	0	0.001	-0.003	31.183	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.014	-0.001	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.003	0.005	31.512	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	256	SER	0	0.021	-0.002	33.638	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.066	0.027	35.405	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	SER	0	-0.082	-0.061	35.055	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	259	CYS	0	0.015	0.013	36.922	0.002	0.002	0.000	0.000	0.000	0.000
261	A	260	SER	0	-0.022	-0.007	37.168	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	GLN	0	0.034	0.004	40.081	0.001	0.001	0.000	0.000	0.000	0.000
263	A	262	MET	0	0.025	0.038	36.925	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	THR	0	0.020	0.008	36.819	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	ASN	0	0.001	-0.011	38.701	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLN	0	-0.056	-0.035	41.661	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	GLN	0	-0.027	-0.008	35.100	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.008	-0.010	39.119	0.002	0.002	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.020	-0.005	41.018	0.001	0.001	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.025	0.018	39.702	0.002	0.002	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.015	-0.035	36.616	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.830	0.873	40.978	0.007	0.007	0.000	0.000	0.000	0.000
273	A	272	GLN	0	-0.100	-0.042	43.759	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	HIS	0	-0.056	-0.024	41.337	0.003	0.003	0.000	0.000	0.000	0.000
275	A	274	ALA	0	0.012	0.015	39.839	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	PRO	0	0.027	0.033	40.878	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	276	THR	0	-0.005	-0.015	41.288	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.874	0.941	42.159	0.009	0.009	0.000	0.000	0.000	0.000
279	A	278	ASP	-1	-0.796	-0.858	42.455	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	279	VAL	0	-0.016	-0.014	40.588	0.001	0.001	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.836	-0.905	43.953	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.085	0.024	45.780	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	ALA	0	-0.009	-0.001	47.203	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.832	0.909	47.131	0.012	0.012	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.006	-0.003	43.746	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	LEU	0	0.002	0.014	44.831	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.029	-0.024	46.545	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	SER	0	0.022	0.003	42.948	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.724	-0.841	43.730	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.076	-0.034	45.835	0.002	0.002	0.000	0.000	0.000	0.000
291	A	290	ARG	1	0.836	0.918	41.171	0.031	0.031	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.918	-0.965	40.181	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	292	ALA	0	0.018	0.015	41.844	0.001	0.001	0.000	0.000	0.000	0.000
294	A	293	TYR	0	-0.016	-0.017	43.952	0.003	0.003	0.000	0.000	0.000	0.000
295	A	294	ALA	0	0.036	0.013	38.406	0.001	0.001	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.844	-0.906	39.648	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	296	ALA	0	-0.051	-0.025	41.335	0.002	0.002	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.034	-0.023	40.224	0.002	0.002	0.000	0.000	0.000	0.000
299	A	298	ALA	0	0.045	0.021	37.310	0.002	0.002	0.000	0.000	0.000	0.000
300	A	299	GLN	0	0.033	0.008	38.681	0.003	0.003	0.000	0.000	0.000	0.000
301	A	300	TRP	0	-0.040	0.010	40.193	0.002	0.002	0.000	0.000	0.000	0.000
302	A	301	VAL	0	0.026	0.009	35.826	0.002	0.002	0.000	0.000	0.000	0.000
303	A	302	LEU	0	-0.012	-0.001	35.153	0.003	0.003	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.067	-0.049	38.762	0.002	0.002	0.000	0.000	0.000	0.000
305	A	304	GLN	0	-0.081	-0.035	40.611	0.001	0.001	0.000	0.000	0.000	0.000
306	A	305	ASP	-1	-0.916	-0.955	41.143	0.019	0.019	0.000	0.000	0.000	0.000
307	A	306	SER	0	-0.033	-0.029	39.415	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.857	-0.881	37.543	0.024	0.024	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.020	0.000	35.946	0.001	0.001	0.000	0.000	0.000	0.000
310	A	309	ALA	0	0.014	0.014	33.652	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	310	PRO	0	0.017	0.035	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	311	MET	0	-0.042	-0.002	36.661	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	312	ILE	0	-0.015	-0.004	37.530	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.016	-0.022	37.985	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	314	ALA	0	0.063	0.030	39.883	0.001	0.001	0.000	0.000	0.000	0.000
316	A	315	THR	0	0.014	0.016	40.312	0.000	0.000	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.019	0.008	42.701	0.000	0.000	0.000	0.000	0.000	0.000
318	A	317	SER	0	-0.057	-0.046	43.875	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	318	THR	0	0.003	-0.004	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	GLN	0	0.007	0.002	44.790	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	320	ALA	0	0.001	0.006	48.095	0.001	0.001	0.000	0.000	0.000	0.000
322	A	321	LEU	0	0.003	-0.002	49.537	0.001	0.001	0.000	0.000	0.000	0.000
323	A	322	ALA	0	0.008	0.009	50.366	0.001	0.001	0.000	0.000	0.000	0.000
324	A	323	ALA	0	-0.020	-0.014	52.158	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	ILE	0	-0.037	-0.003	54.237	0.001	0.001	0.000	0.000	0.000	0.000
326	A	325	GLN	0	-0.001	-0.007	55.080	0.001	0.001	0.000	0.000	0.000	0.000
327	A	326	GLN	0	0.000	-0.007	55.111	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	327	GLN	0	-0.039	-0.005	55.595	0.001	0.001	0.000	0.000	0.000	0.000
329	A	328	TYR	0	-0.048	-0.020	50.719	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	329	GLY	0	0.018	0.004	48.663	0.001	0.001	0.000	0.000	0.000	0.000
331	A	330	ALA	0	-0.020	-0.012	44.192	0.000	0.000	0.000	0.000	0.000	0.000
332	A	331	THR	0	-0.046	-0.022	44.524	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	332	GLU	-1	-0.914	-0.962	38.292	-0.039	-0.039	0.000	0.000	0.000	0.000
334	A	333	ALA	0	0.024	0.021	38.317	0.001	0.001	0.000	0.000	0.000	0.000
335	A	334	SER	0	0.015	0.008	39.666	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	335	HIS	0	0.069	0.019	37.851	0.002	0.002	0.000	0.000	0.000	0.000
337	A	336	ALA	0	0.018	0.012	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	337	VAL	0	-0.011	-0.006	39.231	0.001	0.001	0.000	0.000	0.000	0.000
339	A	338	GLU	-1	-0.741	-0.867	35.125	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	339	ALA	0	-0.018	-0.010	35.611	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	340	LEU	0	-0.040	-0.014	37.198	0.000	0.000	0.000	0.000	0.000	0.000
342	A	341	PHE	0	0.012	-0.010	34.247	0.002	0.002	0.000	0.000	0.000	0.000
343	A	342	SER	0	-0.006	0.006	32.542	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	LEU	0	0.013	0.013	33.018	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	LEU	0	-0.030	-0.012	35.306	0.002	0.002	0.000	0.000	0.000	0.000
346	A	345	ALA	0	-0.002	-0.005	30.005	0.003	0.003	0.000	0.000	0.000	0.000
347	A	346	ALA	0	0.040	0.029	30.172	0.003	0.003	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.908	0.949	31.223	0.022	0.022	0.000	0.000	0.000	0.000
349	A	348	LEU	0	-0.036	-0.013	32.320	0.004	0.004	0.000	0.000	0.000	0.000
350	A	349	ALA	0	-0.005	0.004	27.931	0.004	0.004	0.000	0.000	0.000	0.000
351	A	350	GLU	-1	-0.954	-0.984	29.917	-0.017	-0.017	0.000	0.000	0.000	0.000
352	A	351	GLY	0	-0.026	-0.007	32.172	0.003	0.003	0.000	0.000	0.000	0.000
353	A	352	GLY	0	-0.021	-0.008	30.270	0.003	0.003	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.090	-0.045	29.855	0.005	0.005	0.000	0.000	0.000	0.000
355	A	354	THR	0	-0.005	-0.008	24.850	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.866	0.936	25.595	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	356	PHE	0	0.014	0.000	26.648	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	357	ILE	0	-0.014	-0.002	27.317	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	358	VAL	0	0.011	0.001	28.465	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	359	ALA	0	-0.008	0.004	30.346	0.000	0.000	0.000	0.000	0.000	0.000
361	A	360	GLY	0	0.050	0.013	31.892	0.001	0.001	0.000	0.000	0.000	0.000
362	A	361	GLY	0	-0.025	0.011	29.979	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	362	GLU	-1	-0.859	-0.937	29.747	-0.065	-0.065	0.000	0.000	0.000	0.000
364	A	363	THR	0	-0.025	-0.037	31.137	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	SER	0	-0.017	-0.022	26.783	0.002	0.002	0.000	0.000	0.000	0.000
366	A	365	GLY	0	0.009	0.032	26.773	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.016	-0.019	27.382	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	367	VAL	0	0.005	0.006	27.249	0.001	0.001	0.000	0.000	0.000	0.000
369	A	368	THR	0	-0.025	-0.032	22.338	0.001	0.001	0.000	0.000	0.000	0.000
370	A	369	GLN	0	-0.052	-0.027	24.372	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	370	SER	0	-0.080	-0.049	26.235	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	371	LEU	0	-0.013	-0.004	24.905	0.002	0.002	0.000	0.000	0.000	0.000
373	A	372	GLY	0	-0.006	0.007	23.763	0.001	0.001	0.000	0.000	0.000	0.000
374	A	373	ILE	0	-0.044	-0.019	19.179	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	374	THR	0	0.015	-0.009	17.097	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	375	GLY	0	-0.005	-0.008	15.534	-0.027	-0.027	0.000	0.000	0.000	0.000
377	A	376	PHE	0	0.004	-0.006	15.377	0.020	0.020	0.000	0.000	0.000	0.000
378	A	377	HIS	0	0.011	0.008	9.137	-0.049	-0.049	0.000	0.000	0.000	0.000
379	A	378	ILE	0	-0.009	-0.012	13.901	0.012	0.012	0.000	0.000	0.000	0.000
380	A	379	GLY	0	-0.006	0.008	15.600	0.029	0.029	0.000	0.000	0.000	0.000
381	A	380	PRO	0	-0.076	-0.029	18.394	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	381	CYS	0	-0.018	-0.021	21.373	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	382	ILE	0	-0.006	0.024	24.163	0.007	0.007	0.000	0.000	0.000	0.000
384	A	383	SER	0	-0.056	-0.049	27.044	0.001	0.001	0.000	0.000	0.000	0.000
385	A	384	PRO	0	0.043	0.017	26.692	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	385	GLY	0	0.037	0.017	24.490	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	386	VAL	0	-0.045	-0.017	24.509	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	387	PRO	0	0.016	0.014	20.506	0.009	0.009	0.000	0.000	0.000	0.000
389	A	388	TRP	0	-0.054	-0.022	22.062	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	389	VAL	0	-0.014	0.001	17.899	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	390	ASN	0	0.019	0.003	16.783	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	391	ALA	0	-0.001	-0.001	16.531	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	392	LEU	0	-0.032	-0.018	11.468	0.011	0.011	0.000	0.000	0.000	0.000
394	A	393	HIS	0	-0.014	-0.003	13.396	0.030	0.030	0.000	0.000	0.000	0.000
395	A	394	ALA	0	0.031	0.016	17.341	0.003	0.003	0.000	0.000	0.000	0.000
396	A	395	PRO	0	0.002	0.020	19.832	0.005	0.005	0.000	0.000	0.000	0.000
397	A	396	VAL	0	-0.014	-0.009	21.119	0.003	0.003	0.000	0.000	0.000	0.000
398	A	397	SER	0	0.017	0.005	21.113	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	398	LEU	0	-0.041	-0.021	22.175	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	399	ALA	0	0.033	0.015	23.095	0.002	0.002	0.000	0.000	0.000	0.000
401	A	400	LEU	0	-0.004	-0.001	23.160	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	401	LYS	1	0.839	0.935	26.567	0.015	0.015	0.000	0.000	0.000	0.000
403	A	402	SER	0	0.059	0.022	28.919	0.000	0.000	0.000	0.000	0.000	0.000
404	A	403	GLY	0	0.077	0.015	30.628	0.004	0.004	0.000	0.000	0.000	0.000
405	A	404	ASN	0	-0.005	-0.006	34.468	0.005	0.005	0.000	0.000	0.000	0.000
406	A	405	PHE	0	0.010	0.029	28.727	0.002	0.002	0.000	0.000	0.000	0.000
407	A	406	GLY	0	0.055	0.027	32.366	0.001	0.001	0.000	0.000	0.000	0.000
408	A	407	ASP	-1	-0.752	-0.847	33.193	0.004	0.004	0.000	0.000	0.000	0.000
409	A	408	GLU	-1	-0.868	-0.939	36.346	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	409	SER	0	-0.014	-0.032	37.085	0.001	0.001	0.000	0.000	0.000	0.000
411	A	410	PHE	0	0.001	0.004	29.151	0.002	0.002	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.020	-0.001	32.820	0.002	0.002	0.000	0.000	0.000	0.000
413	A	412	ILE	0	0.013	0.021	33.899	0.002	0.002	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.804	0.881	30.761	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	414	ALA	0	-0.001	-0.004	29.230	0.004	0.004	0.000	0.000	0.000	0.000
416	A	415	GLN	0	-0.011	-0.011	28.943	0.004	0.004	0.000	0.000	0.000	0.000
417	A	416	ARG	1	0.820	0.871	31.026	-0.018	-0.018	0.000	0.000	0.000	0.000
418	A	417	GLU	-1	-0.818	-0.905	29.495	0.030	0.030	0.000	0.000	0.000	0.000
419	A	418	PHE	0	-0.043	-0.021	24.873	0.006	0.006	0.000	0.000	0.000	0.000
420	A	419	GLN	0	-0.019	-0.010	27.427	0.001	0.001	0.000	0.000	0.000	0.000
421	A	420	VAL	0	0.038	0.049	25.690	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)