FMO DATABASE

FMODB ID: 3JVQL

Calculation Name: 1XWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RJN8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7604206.82323
FMO2-HF: Nuclear repulsion	7443694.931957
FMO2-HF: Total energy	-160511.891272
FMO2-MP2: Total energy	-160982.224391

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:ALA)

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

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.
-6.329	-6.605	8.99	-4.16	-4.553	-0.031

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.003

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	ASN	0	0.017	0.011	3.806	-0.722	1.533	-0.008	-1.160	-1.087	0.007
4	A	4	ASN	0	-0.040	-0.024	6.117	0.348	0.348	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.019	-0.018	8.099	0.310	0.310	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.015	0.005	10.696	0.006	0.006	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.028	0.001	12.313	0.145	0.145	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.044	0.020	14.779	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.041	-0.010	17.774	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.083	0.044	17.368	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.022	-0.003	16.331	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.110	-0.069	18.048	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	-0.021	21.490	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.010	-0.009	17.756	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.017	0.016	19.467	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.059	-0.023	12.970	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.012	0.006	14.456	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.812	0.873	7.775	1.914	1.914	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.020	0.000	9.062	0.188	0.188	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.043	0.023	7.284	-0.420	-0.420	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.054	0.013	6.616	-0.476	-0.476	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.004	-0.006	6.205	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.774	-0.842	2.910	-3.784	-2.931	0.091	-0.308	-0.636	0.001
24	A	24	MET	0	-0.062	-0.007	1.922	-5.682	-9.232	8.909	-2.678	-2.680	-0.039
25	A	25	GLY	0	0.023	0.014	4.072	1.219	1.361	-0.001	-0.014	-0.127	0.000
26	A	26	LYS	1	0.786	0.909	5.252	0.464	0.488	-0.001	0.000	-0.023	0.000
27	A	27	THR	0	0.045	0.009	8.700	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.018	-0.020	11.498	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.016	0.018	8.890	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.062	0.035	13.560	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.061	0.030	16.515	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.957	1.014	15.734	0.229	0.229	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.021	0.003	16.107	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.022	0.001	18.773	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.022	0.005	21.053	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.049	-0.031	20.374	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.041	0.005	22.925	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.835	-0.920	25.098	-0.112	-0.112	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.051	-0.023	25.185	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.011	0.010	26.902	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.003	-0.030	27.798	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.072	0.058	30.952	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.042	-0.023	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.045	0.002	30.966	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.012	0.006	34.944	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.016	-0.002	30.891	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.034	-0.008	26.883	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.082	-0.014	29.952	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.020	-0.011	29.175	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.017	0.039	32.592	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.005	-0.017	34.343	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.009	0.009	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.029	-0.040	41.020	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.005	-0.010	43.987	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.773	-0.845	47.419	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.003	-0.011	50.939	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.030	0.019	51.052	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.027	0.000	50.291	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.019	-0.039	40.481	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.835	0.918	45.713	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.028	0.015	41.575	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.035	0.036	37.289	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.017	-0.013	37.509	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.002	-0.003	31.985	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.859	0.923	35.033	0.069	0.069	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.036	-0.027	35.244	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.038	-0.024	34.532	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.067	-0.048	36.671	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.014	0.016	38.107	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.878	-0.933	39.569	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.868	-0.928	41.189	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.022	-0.003	43.351	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.797	-0.894	40.535	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.802	-0.876	39.737	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.008	0.008	38.715	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.866	0.896	36.019	0.094	0.094	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.022	0.011	36.383	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.829	-0.865	31.984	-0.147	-0.147	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.046	0.020	31.369	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.008	0.004	31.752	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.003	-0.006	32.206	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.011	-0.007	27.575	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.009	0.010	27.782	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.010	0.010	29.296	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.009	-0.021	25.221	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.036	-0.029	24.617	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.027	0.015	25.341	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.013	0.013	26.978	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.070	-0.002	22.121	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.029	-0.017	20.803	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.056	-0.014	24.386	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.831	0.929	26.793	0.143	0.143	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.051	0.020	29.809	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.839	-0.919	33.121	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.881	-0.956	31.386	-0.113	-0.113	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.018	-0.022	30.865	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.761	-0.861	33.520	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.005	0.001	36.989	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.042	-0.012	32.583	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.007	-0.026	36.506	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.780	0.853	38.002	0.082	0.082	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.001	0.002	39.816	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.000	-0.003	38.467	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.803	0.883	40.626	0.090	0.090	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.019	0.002	43.065	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.022	-0.027	44.232	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.023	0.009	38.280	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.825	0.925	43.432	0.078	0.078	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.020	-0.015	44.820	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.027	0.008	47.818	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.785	-0.902	48.476	-0.074	-0.074	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.016	-0.010	50.961	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.027	-0.020	51.293	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.028	0.005	53.767	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.783	-0.860	51.871	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.002	52.061	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.912	0.960	48.587	0.064	0.064	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.863	0.936	47.413	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.090	-0.034	47.731	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.007	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.044	-0.009	42.945	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.019	-0.030	40.124	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.007	0.002	41.637	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.078	-0.049	38.540	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.874	0.949	39.897	0.072	0.072	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.006	-0.007	42.223	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.877	0.933	43.267	0.059	0.059	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.006	0.008	44.633	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.023	0.007	47.400	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.050	0.008	50.698	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.049	-0.019	52.981	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.009	0.017	49.506	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.028	-0.016	49.089	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.005	-0.003	45.048	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.037	-0.015	47.814	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.852	0.917	46.255	0.068	0.068	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.050	-0.018	45.826	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.808	-0.901	44.816	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.811	-0.887	45.259	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.005	0.007	45.147	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.023	0.009	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.039	0.017	36.544	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.008	-0.004	36.694	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ASH	0	0.010	-0.030	31.287	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.014	-0.003	32.533	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.777	-0.908	34.325	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.815	-0.894	31.929	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.001	-0.019	25.612	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.025	0.008	31.136	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.003	0.005	33.965	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.014	-0.002	24.780	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.011	0.012	29.649	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.009	0.005	30.648	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.024	-0.006	31.872	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.004	-0.017	27.162	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.035	0.027	30.029	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.026	-0.018	32.299	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.050	-0.017	30.344	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.802	0.908	24.332	0.206	0.206	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.019	-0.024	29.691	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.010	0.033	34.154	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.039	-0.054	37.064	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.006	-0.001	40.094	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.015	0.024	41.238	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.797	-0.864	41.599	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.006	-0.003	39.494	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.023	0.020	40.638	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.003	-0.043	36.108	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.026	-0.026	36.465	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.001	-0.022	38.513	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.754	-0.844	39.628	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.016	0.010	35.979	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.011	-0.008	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.041	-0.020	40.191	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.011	0.015	37.041	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.020	-0.017	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.049	-0.032	38.959	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.010	0.007	41.699	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.009	0.005	35.921	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.837	0.915	40.139	0.099	0.099	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.030	-0.027	41.751	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.815	0.924	43.813	0.079	0.079	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.031	-0.005	39.368	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.011	0.017	35.946	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.793	-0.893	40.899	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.038	-0.026	41.193	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.034	-0.020	38.333	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.015	0.011	35.446	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.016	0.015	33.752	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.818	0.904	37.096	0.088	0.088	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.030	0.014	37.542	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.056	0.013	39.409	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.018	0.002	42.971	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.101	-0.085	45.617	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.021	0.004	44.286	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.802	-0.872	44.814	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.042	-0.045	42.405	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.002	0.004	39.708	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.002	-0.009	35.005	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.711	-0.815	32.537	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.009	-0.011	30.100	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.075	-0.064	28.405	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.023	-0.020	29.110	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.006	0.029	29.423	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.022	0.011	25.046	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.043	-0.029	25.580	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.029	0.010	23.683	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.004	0.002	24.818	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.027	-0.028	28.198	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.733	-0.858	27.452	-0.210	-0.210	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.005	-0.021	27.247	0.009	0.009	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.025	0.007	29.184	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.013	0.003	32.520	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.036	-0.026	28.736	0.022	0.022	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.021	0.009	30.297	0.009	0.009	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.030	0.058	34.327	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.036	0.007	37.793	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.036	-0.027	40.352	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.087	0.029	41.084	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.042	0.026	41.089	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.762	-0.872	40.139	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.823	0.917	35.423	0.127	0.127	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.068	-0.045	36.500	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.019	0.010	37.805	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.056	0.014	34.322	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.847	0.918	30.403	0.170	0.170	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.012	0.010	33.467	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.001	0.017	33.777	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.011	0.015	29.688	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.042	-0.027	30.581	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.857	0.908	32.074	0.111	0.111	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.020	0.014	30.373	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.770	0.841	25.130	0.255	0.255	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.064	-0.039	28.947	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.014	0.042	31.725	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.024	0.006	26.077	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.875	0.942	26.896	0.178	0.178	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.012	-0.003	28.548	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.008	0.011	29.238	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.020	-0.013	24.463	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.077	-0.039	28.046	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.813	0.896	29.953	0.109	0.109	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.019	0.001	28.092	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.016	0.016	27.850	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.010	0.003	28.186	0.008	0.008	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.002	0.024	29.991	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.028	0.005	33.400	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.016	-0.015	31.754	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.012	-0.008	28.787	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.013	-0.018	24.615	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.005	0.022	24.283	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	-0.006	25.572	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.002	-0.019	28.558	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.027	-0.002	31.774	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.012	0.000	33.650	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.001	-0.015	34.478	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.895	0.946	36.602	0.084	0.084	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.036	0.017	37.477	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.813	-0.874	37.688	-0.102	-0.102	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.015	0.000	34.399	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.041	-0.040	34.488	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.000	0.004	33.852	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.020	-0.003	36.430	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.015	-0.013	38.698	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.013	0.016	40.725	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.002	-0.018	41.983	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.029	-0.025	42.412	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.006	0.011	41.882	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.018	0.000	46.647	0.000	0.000	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.051	0.019	46.652	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.072	-0.020	40.719	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.044	0.013	39.238	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.016	-0.006	36.519	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.020	0.019	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.009	37.565	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.031	0.007	35.575	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.022	-0.020	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.049	0.034	23.872	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.780	-0.913	30.555	-0.120	-0.120	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.035	0.019	29.378	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.014	-0.006	28.929	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.009	0.008	28.647	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	283	TRP	0	-0.065	-0.036	24.701	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.868	0.914	23.676	0.143	0.143	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.009	0.027	24.199	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.015	-0.012	19.276	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.011	0.021	19.615	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.022	-0.021	20.307	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.045	-0.007	19.841	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.018	0.009	17.274	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.026	-0.011	17.543	-0.056	-0.056	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.722	-0.851	19.555	-0.320	-0.320	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.001	0.010	17.037	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.009	0.008	14.193	-0.069	-0.069	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.004	-0.002	16.533	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.051	-0.032	19.654	0.026	0.026	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.000	0.039	18.360	0.028	0.028	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.037	-0.026	16.293	0.030	0.030	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.015	-0.024	18.261	0.004	0.004	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.010	-0.007	19.742	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	301	TRP	0	0.024	-0.003	20.844	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.055	0.026	19.115	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.954	0.987	14.641	0.507	0.507	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.031	-0.010	17.769	0.011	0.011	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.015	0.013	20.471	0.015	0.015	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.011	0.005	16.129	0.022	0.022	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.004	-0.002	14.866	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.862	0.923	17.539	0.185	0.185	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.027	0.027	21.054	0.021	0.021	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.020	-0.012	15.006	0.017	0.017	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.003	-0.003	18.878	0.023	0.023	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.005	0.004	19.822	0.025	0.025	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.010	-0.003	20.647	0.018	0.018	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.004	-0.009	17.554	0.005	0.005	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.015	0.013	20.430	0.022	0.022	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.003	0.003	23.588	0.015	0.015	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.784	0.888	18.516	0.078	0.078	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.074	-0.049	22.511	0.013	0.013	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.061	-0.016	25.104	0.015	0.015	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.002	-0.005	27.559	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.016	0.008	28.702	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.837	0.891	29.163	0.054	0.054	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.033	-0.005	22.895	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.033	-0.025	23.786	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.076	0.042	18.777	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.783	-0.898	24.866	-0.067	-0.067	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.018	-0.010	26.787	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.007	0.004	28.567	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.012	0.004	26.798	0.006	0.006	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.047	0.019	31.321	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	TYR	0	0.000	-0.003	34.008	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.022	0.019	30.361	0.005	0.005	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.017	0.018	31.135	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.001	-0.001	30.986	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.033	-0.030	32.446	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.012	0.001	33.802	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.946	0.979	33.066	0.071	0.071	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.072	0.049	31.523	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.005	0.009	23.429	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	341	GLY	0	0.050	0.033	24.858	0.009	0.009	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.864	-0.959	22.338	-0.139	-0.139	0.000	0.000	0.000	0.000
342	A	343	GLY	0	-0.002	-0.009	21.809	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	344	GLN	0	-0.003	-0.007	22.665	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.855	0.913	18.663	0.102	0.102	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.013	0.006	17.849	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.002	-0.009	18.193	-0.055	-0.055	0.000	0.000	0.000	0.000
347	A	348	ASN	0	-0.006	-0.019	17.539	-0.042	-0.042	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.009	0.010	13.936	-0.053	-0.053	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.028	-0.016	13.746	-0.122	-0.122	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.019	0.014	15.611	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.004	0.003	10.382	-0.023	-0.023	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.073	-0.027	11.621	-0.156	-0.156	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.001	-0.005	13.223	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.031	-0.005	11.847	0.066	0.066	0.000	0.000	0.000	0.000
355	A	356	THR	0	0.005	-0.007	10.772	-0.118	-0.118	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.025	-0.003	10.639	0.082	0.082	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.086	0.027	5.652	-0.068	-0.068	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.021	0.019	7.580	0.036	0.036	0.000	0.000	0.000	0.000
359	A	360	GLN	0	0.013	-0.006	10.239	-0.032	-0.032	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.026	0.009	7.763	0.014	0.014	0.000	0.000	0.000	0.000
361	A	362	ASN	0	-0.001	-0.012	7.530	0.028	0.028	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.856	-0.908	8.792	-0.080	-0.080	0.000	0.000	0.000	0.000
363	A	364	PHE	0	0.022	-0.006	12.584	0.003	0.003	0.000	0.000	0.000	0.000
364	A	365	PHE	0	0.006	-0.002	9.376	-0.043	-0.043	0.000	0.000	0.000	0.000
365	A	366	ASN	0	0.015	0.007	9.238	-0.024	-0.024	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.815	-0.872	12.275	-0.077	-0.077	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.010	0.007	14.198	0.018	0.018	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.002	-0.021	12.551	-0.023	-0.023	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.059	-0.054	14.612	0.037	0.037	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.033	0.009	16.986	0.027	0.027	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.015	0.001	19.826	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.036	-0.022	22.607	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.004	0.003	23.542	0.013	0.013	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.011	-0.012	26.649	0.003	0.003	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.037	0.020	30.170	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.872	-0.945	33.550	-0.064	-0.064	0.000	0.000	0.000	0.000
377	A	378	TYR	0	0.004	0.003	31.941	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.821	0.921	29.565	0.071	0.071	0.000	0.000	0.000	0.000
379	A	380	TYR	0	0.082	0.058	29.563	-0.011	-0.011	0.000	0.000	0.000	0.000
380	A	381	TYR	0	-0.010	-0.007	28.476	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	382	ASN	0	0.035	0.003	26.354	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.047	0.014	25.032	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.035	-0.029	25.378	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.014	-0.006	23.315	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.001	0.003	19.564	-0.041	-0.041	0.000	0.000	0.000	0.000
386	A	387	MET	0	0.003	0.016	20.387	-0.025	-0.025	0.000	0.000	0.000	0.000
387	A	388	LEU	0	0.028	0.014	20.970	-0.031	-0.031	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.006	0.017	17.480	-0.045	-0.045	0.000	0.000	0.000	0.000
389	A	390	MET	0	-0.008	0.003	15.752	-0.084	-0.084	0.000	0.000	0.000	0.000
390	A	391	LEU	0	0.014	0.045	16.174	-0.053	-0.053	0.000	0.000	0.000	0.000
391	A	392	HIS	1	0.806	0.883	16.384	0.368	0.368	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.016	0.003	11.754	-0.097	-0.097	0.000	0.000	0.000	0.000
393	A	394	SER	0	-0.019	-0.023	11.219	-0.147	-0.147	0.000	0.000	0.000	0.000
394	A	395	GLY	0	0.014	0.012	13.120	0.023	0.023	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.061	-0.057	14.262	0.079	0.079	0.000	0.000	0.000	0.000
396	A	397	PHE	0	-0.013	-0.005	17.514	0.052	0.052	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.928	0.959	17.587	0.365	0.365	0.000	0.000	0.000	0.000
398	A	399	PHE	0	-0.008	-0.010	21.090	0.022	0.022	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.025	0.007	22.565	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.037	0.054	26.800	0.007	0.007	0.000	0.000	0.000	0.000
401	A	402	ASN	0	0.007	0.013	29.442	0.011	0.011	0.000	0.000	0.000	0.000
402	A	403	THR	0	0.005	0.011	32.771	-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:ALA)