FMO DATABASE

FMODB ID: GNJK1

Calculation Name: 3LWT-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LWT

Chain ID: X

ChEMBL ID:

UniProt ID: P32368

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

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	457
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8777408.930903
FMO2-HF: Nuclear repulsion	8596672.682907
FMO2-HF: Total energy	-180736.247996
FMO2-MP2: Total energy	-181272.817145

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(X:0:SER)

Summations of interaction energy for fragment #1(X:0:SER)

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.
-25.147	-21.303	12.22	-7.654	-8.411	-0.057

Interaction energy analysis for fragmet #1(X:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.001

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	X	2	THR	0	0.005	0.015	2.677	-2.406	0.011	0.269	-1.178	-1.508	-0.002
4	X	3	GLY	0	0.038	0.015	1.816	-15.147	-16.691	7.529	-3.612	-2.374	-0.043
5	X	4	PRO	0	0.006	0.009	4.343	0.794	0.906	-0.001	-0.027	-0.084	0.000
6	X	5	ILE	0	-0.008	0.006	8.091	-0.079	-0.079	0.000	0.000	0.000	0.000
7	X	6	VAL	0	-0.038	-0.021	10.641	0.204	0.204	0.000	0.000	0.000	0.000
8	X	7	TYR	0	-0.013	-0.022	14.162	-0.036	-0.036	0.000	0.000	0.000	0.000
9	X	8	VAL	0	0.000	0.019	17.367	0.046	0.046	0.000	0.000	0.000	0.000
10	X	9	GLN	0	0.000	-0.014	21.156	-0.040	-0.040	0.000	0.000	0.000	0.000
11	X	10	ASN	0	0.006	0.002	24.079	0.023	0.023	0.000	0.000	0.000	0.000
12	X	11	ALA	0	0.025	0.008	27.560	-0.007	-0.007	0.000	0.000	0.000	0.000
13	X	12	ASP	-1	-0.819	-0.894	28.339	-0.192	-0.192	0.000	0.000	0.000	0.000
14	X	13	GLY	0	-0.028	-0.017	25.522	-0.006	-0.006	0.000	0.000	0.000	0.000
15	X	14	ILE	0	-0.033	0.003	20.036	0.010	0.010	0.000	0.000	0.000	0.000
16	X	15	PHE	0	0.013	0.005	19.739	-0.006	-0.006	0.000	0.000	0.000	0.000
17	X	16	PHE	0	0.026	-0.002	14.445	0.009	0.009	0.000	0.000	0.000	0.000
18	X	17	LYS	1	0.952	0.982	13.022	0.487	0.487	0.000	0.000	0.000	0.000
19	X	18	LEU	0	0.059	0.036	5.659	-0.027	-0.027	0.000	0.000	0.000	0.000
20	X	19	ALA	0	-0.054	-0.031	9.028	0.304	0.304	0.000	0.000	0.000	0.000
21	X	20	GLU	-1	-0.952	-0.972	8.121	0.117	0.117	0.000	0.000	0.000	0.000
22	X	21	GLY	0	0.034	0.021	8.966	-0.119	-0.119	0.000	0.000	0.000	0.000
23	X	22	LYS	1	0.907	0.959	3.729	-2.815	-2.527	0.000	-0.117	-0.171	0.000
24	X	23	GLY	0	0.005	-0.002	9.775	0.111	0.111	0.000	0.000	0.000	0.000
25	X	24	THR	0	-0.035	-0.023	13.170	-0.095	-0.095	0.000	0.000	0.000	0.000
26	X	25	ASN	0	-0.032	-0.020	12.808	0.074	0.074	0.000	0.000	0.000	0.000
27	X	26	ASP	-1	-0.832	-0.911	11.697	-0.816	-0.816	0.000	0.000	0.000	0.000
28	X	27	ALA	0	-0.026	-0.014	13.053	0.066	0.066	0.000	0.000	0.000	0.000
29	X	28	VAL	0	-0.015	0.003	14.080	-0.102	-0.102	0.000	0.000	0.000	0.000
30	X	29	ILE	0	-0.005	0.009	14.576	0.036	0.036	0.000	0.000	0.000	0.000
31	X	30	HIS	0	-0.043	-0.026	17.081	0.030	0.030	0.000	0.000	0.000	0.000
32	X	31	LEU	0	-0.019	0.002	20.512	0.009	0.009	0.000	0.000	0.000	0.000
33	X	32	ALA	0	0.055	0.034	22.579	0.020	0.020	0.000	0.000	0.000	0.000
34	X	33	ASN	0	0.007	-0.020	26.052	0.004	0.004	0.000	0.000	0.000	0.000
35	X	34	GLN	0	-0.053	-0.035	28.842	0.001	0.001	0.000	0.000	0.000	0.000
36	X	35	ASP	-1	-0.803	-0.887	28.522	-0.238	-0.238	0.000	0.000	0.000	0.000
37	X	36	GLN	0	-0.053	-0.022	27.660	0.000	0.000	0.000	0.000	0.000	0.000
38	X	37	GLY	0	0.026	0.021	25.907	-0.015	-0.015	0.000	0.000	0.000	0.000
39	X	38	VAL	0	-0.021	-0.014	19.029	-0.011	-0.011	0.000	0.000	0.000	0.000
40	X	39	ARG	1	0.810	0.877	21.637	0.289	0.289	0.000	0.000	0.000	0.000
41	X	40	VAL	0	0.016	0.013	17.267	-0.051	-0.051	0.000	0.000	0.000	0.000
42	X	41	LEU	0	-0.074	-0.030	18.945	0.049	0.049	0.000	0.000	0.000	0.000
43	X	42	GLY	0	0.027	0.008	18.861	-0.038	-0.038	0.000	0.000	0.000	0.000
44	X	43	ALA	0	-0.012	-0.014	17.461	-0.029	-0.029	0.000	0.000	0.000	0.000
45	X	44	GLU	-1	-0.938	-0.984	18.879	-0.191	-0.191	0.000	0.000	0.000	0.000
46	X	45	GLU	-1	-0.859	-0.926	21.884	-0.237	-0.237	0.000	0.000	0.000	0.000
47	X	46	PHE	0	-0.035	-0.017	17.018	-0.020	-0.020	0.000	0.000	0.000	0.000
48	X	47	PRO	0	-0.032	-0.018	20.952	0.035	0.035	0.000	0.000	0.000	0.000
49	X	48	VAL	0	0.028	0.013	22.808	-0.009	-0.009	0.000	0.000	0.000	0.000
50	X	49	GLN	0	-0.043	-0.017	25.055	0.009	0.009	0.000	0.000	0.000	0.000
51	X	50	GLY	0	0.026	-0.004	25.094	-0.012	-0.012	0.000	0.000	0.000	0.000
52	X	51	GLU	-1	-0.946	-0.965	22.515	-0.271	-0.271	0.000	0.000	0.000	0.000
53	X	52	VAL	0	-0.005	0.000	17.521	-0.026	-0.026	0.000	0.000	0.000	0.000
54	X	53	VAL	0	0.020	0.021	18.277	-0.003	-0.003	0.000	0.000	0.000	0.000
55	X	54	LYS	1	0.890	0.931	14.306	0.349	0.349	0.000	0.000	0.000	0.000
56	X	55	ILE	0	-0.049	-0.014	12.608	0.091	0.091	0.000	0.000	0.000	0.000
57	X	56	ALA	0	0.038	0.036	10.586	-0.168	-0.168	0.000	0.000	0.000	0.000
58	X	57	SER	0	0.041	0.020	9.289	-0.308	-0.308	0.000	0.000	0.000	0.000
59	X	58	LEU	0	-0.010	0.007	11.042	0.244	0.244	0.000	0.000	0.000	0.000
60	X	59	MET	0	0.005	0.016	12.983	-0.064	-0.064	0.000	0.000	0.000	0.000
61	X	60	GLY	0	0.050	0.022	14.282	0.004	0.004	0.000	0.000	0.000	0.000
62	X	61	PHE	0	-0.026	-0.014	16.506	0.028	0.028	0.000	0.000	0.000	0.000
63	X	62	ILE	0	0.033	0.014	20.049	0.011	0.011	0.000	0.000	0.000	0.000
64	X	63	LYS	1	0.860	0.930	23.423	0.246	0.246	0.000	0.000	0.000	0.000
65	X	64	LEU	0	-0.005	0.011	26.707	0.015	0.015	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.828	0.903	29.470	0.169	0.169	0.000	0.000	0.000	0.000
67	X	66	LEU	0	-0.024	0.005	32.429	-0.001	-0.001	0.000	0.000	0.000	0.000
68	X	67	ASN	0	-0.059	-0.052	29.809	-0.001	-0.001	0.000	0.000	0.000	0.000
69	X	68	ARG	1	0.783	0.859	22.840	0.366	0.366	0.000	0.000	0.000	0.000
70	X	69	TYR	0	-0.067	-0.060	24.259	0.010	0.010	0.000	0.000	0.000	0.000
71	X	70	ALA	0	0.034	0.016	18.917	-0.021	-0.021	0.000	0.000	0.000	0.000
72	X	71	ILE	0	-0.021	-0.015	18.526	0.056	0.056	0.000	0.000	0.000	0.000
73	X	72	ILE	0	-0.013	-0.007	15.857	-0.102	-0.102	0.000	0.000	0.000	0.000
74	X	73	ALA	0	0.043	0.021	13.544	0.086	0.086	0.000	0.000	0.000	0.000
75	X	74	ASN	0	0.018	0.010	14.168	-0.098	-0.098	0.000	0.000	0.000	0.000
76	X	75	THR	0	0.017	-0.019	15.122	-0.041	-0.041	0.000	0.000	0.000	0.000
77	X	76	VAL	0	0.005	-0.002	11.705	-0.033	-0.033	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.881	-0.942	15.054	-0.213	-0.213	0.000	0.000	0.000	0.000
79	X	78	GLU	-1	-0.831	-0.895	13.655	-0.086	-0.086	0.000	0.000	0.000	0.000
80	X	79	THR	0	-0.046	-0.034	15.252	0.020	0.020	0.000	0.000	0.000	0.000
81	X	80	GLY	0	0.048	0.011	15.133	0.022	0.022	0.000	0.000	0.000	0.000
82	X	81	ARG	1	0.820	0.886	12.743	-0.155	-0.155	0.000	0.000	0.000	0.000
83	X	82	PHE	0	0.039	0.020	12.519	0.004	0.004	0.000	0.000	0.000	0.000
84	X	83	ASN	0	0.014	-0.008	11.855	0.056	0.056	0.000	0.000	0.000	0.000
85	X	84	GLY	0	0.022	0.019	10.370	0.077	0.077	0.000	0.000	0.000	0.000
86	X	85	HIS	1	0.847	0.925	6.161	-0.379	-0.379	0.000	0.000	0.000	0.000
87	X	86	VAL	0	0.024	0.022	8.248	-0.029	-0.029	0.000	0.000	0.000	0.000
88	X	87	PHE	0	-0.023	0.006	9.159	-0.173	-0.173	0.000	0.000	0.000	0.000
89	X	88	TYR	0	0.033	0.005	7.969	0.065	0.065	0.000	0.000	0.000	0.000
90	X	89	ARG	1	0.953	0.992	12.835	0.246	0.246	0.000	0.000	0.000	0.000
91	X	90	VAL	0	-0.007	-0.015	14.597	-0.023	-0.023	0.000	0.000	0.000	0.000
92	X	91	LEU	0	-0.046	-0.008	16.374	0.062	0.062	0.000	0.000	0.000	0.000
93	X	92	GLN	0	-0.020	0.006	18.354	0.032	0.032	0.000	0.000	0.000	0.000
94	X	93	HIS	0	-0.016	-0.027	18.153	-0.083	-0.083	0.000	0.000	0.000	0.000
95	X	94	SER	0	-0.034	-0.038	19.825	0.043	0.043	0.000	0.000	0.000	0.000
96	X	95	ILE	0	0.011	0.010	20.783	-0.042	-0.042	0.000	0.000	0.000	0.000
97	X	96	VAL	0	-0.002	0.004	22.025	0.037	0.037	0.000	0.000	0.000	0.000
98	X	97	SER	0	0.042	0.034	23.622	-0.020	-0.020	0.000	0.000	0.000	0.000
99	X	98	THR	0	0.006	-0.011	25.398	0.000	0.000	0.000	0.000	0.000	0.000
100	X	99	LYS	1	0.807	0.917	27.375	0.242	0.242	0.000	0.000	0.000	0.000
101	X	100	PHE	0	0.023	0.001	30.836	0.003	0.003	0.000	0.000	0.000	0.000
102	X	101	ASN	0	-0.011	-0.006	31.889	0.000	0.000	0.000	0.000	0.000	0.000
103	X	102	SER	0	0.012	0.022	32.900	0.014	0.014	0.000	0.000	0.000	0.000
104	X	103	ARG	1	0.922	0.964	34.929	0.132	0.132	0.000	0.000	0.000	0.000
105	X	104	ILE	0	0.010	0.014	33.094	0.007	0.007	0.000	0.000	0.000	0.000
106	X	105	ASP	-1	-0.811	-0.916	36.733	-0.155	-0.155	0.000	0.000	0.000	0.000
107	X	106	SER	0	0.019	-0.019	37.304	-0.007	-0.007	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.846	-0.895	36.137	-0.168	-0.168	0.000	0.000	0.000	0.000
109	X	108	GLU	-1	-0.726	-0.849	31.996	-0.232	-0.232	0.000	0.000	0.000	0.000
110	X	109	ALA	0	0.001	0.001	32.729	-0.014	-0.014	0.000	0.000	0.000	0.000
111	X	110	GLU	-1	-0.804	-0.884	33.579	-0.171	-0.171	0.000	0.000	0.000	0.000
112	X	111	TYR	0	0.013	0.010	27.533	-0.010	-0.010	0.000	0.000	0.000	0.000
113	X	112	ILE	0	0.009	0.003	28.406	-0.015	-0.015	0.000	0.000	0.000	0.000
114	X	113	LYS	1	0.795	0.883	29.199	0.155	0.155	0.000	0.000	0.000	0.000
115	X	114	LEU	0	-0.013	-0.013	30.880	-0.002	-0.002	0.000	0.000	0.000	0.000
116	X	115	LEU	0	0.019	0.016	23.483	-0.005	-0.005	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.768	-0.863	25.586	-0.331	-0.331	0.000	0.000	0.000	0.000
118	X	117	LEU	0	-0.061	-0.030	27.172	0.001	0.001	0.000	0.000	0.000	0.000
119	X	118	HIS	0	0.011	0.015	23.273	-0.016	-0.016	0.000	0.000	0.000	0.000
120	X	119	LEU	0	-0.031	-0.008	21.075	-0.010	-0.010	0.000	0.000	0.000	0.000
121	X	120	LYS	1	0.862	0.907	23.612	0.250	0.250	0.000	0.000	0.000	0.000
122	X	121	ASN	0	-0.080	-0.016	26.161	0.021	0.021	0.000	0.000	0.000	0.000
123	X	122	SER	0	-0.019	-0.035	22.143	0.009	0.009	0.000	0.000	0.000	0.000
124	X	123	THR	0	-0.054	-0.027	21.204	0.007	0.007	0.000	0.000	0.000	0.000
125	X	124	PHE	0	0.021	0.014	16.541	-0.004	-0.004	0.000	0.000	0.000	0.000
126	X	125	TYR	0	0.018	0.010	14.612	0.013	0.013	0.000	0.000	0.000	0.000
127	X	126	PHE	0	-0.030	-0.018	7.911	-0.003	-0.003	0.000	0.000	0.000	0.000
128	X	127	SER	0	0.016	-0.022	7.132	0.190	0.190	0.000	0.000	0.000	0.000
129	X	128	TYR	0	-0.059	-0.031	2.637	-0.644	0.460	0.210	-0.505	-0.809	0.003
130	X	129	THR	0	-0.031	-0.011	2.295	-4.278	-2.960	4.204	-2.236	-3.285	-0.015
131	X	130	TYR	0	0.043	0.019	3.608	0.474	0.519	0.010	0.033	-0.089	0.000
132	X	131	ASP	-1	-0.707	-0.809	7.155	-0.866	-0.866	0.000	0.000	0.000	0.000
133	X	132	LEU	0	0.031	0.020	9.526	0.146	0.146	0.000	0.000	0.000	0.000
134	X	133	THR	0	-0.087	-0.065	12.400	0.101	0.101	0.000	0.000	0.000	0.000
135	X	134	ASN	0	-0.007	-0.014	13.429	0.118	0.118	0.000	0.000	0.000	0.000
136	X	135	SER	0	0.018	0.011	14.681	-0.006	-0.006	0.000	0.000	0.000	0.000
137	X	136	LEU	0	0.001	0.008	14.206	0.000	0.000	0.000	0.000	0.000	0.000
138	X	137	GLN	0	0.006	0.000	15.925	0.026	0.026	0.000	0.000	0.000	0.000
139	X	138	ARG	1	0.762	0.846	16.902	0.186	0.186	0.000	0.000	0.000	0.000
140	X	139	ASN	0	-0.038	-0.037	10.757	-0.011	-0.011	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.761	-0.844	13.238	0.318	0.318	0.000	0.000	0.000	0.000
142	X	141	LYS	1	0.838	0.921	15.464	0.006	0.006	0.000	0.000	0.000	0.000
143	X	142	VAL	0	-0.030	0.005	11.274	-0.003	-0.003	0.000	0.000	0.000	0.000
144	X	143	GLY	0	0.046	0.027	12.620	0.026	0.026	0.000	0.000	0.000	0.000
145	X	144	PRO	0	-0.047	-0.021	8.904	0.105	0.105	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.024	-0.025	5.799	0.240	0.240	0.000	0.000	0.000	0.000
147	X	146	ALA	0	-0.061	-0.016	4.293	-0.598	-0.494	-0.001	-0.012	-0.091	0.000
148	X	147	SER	0	0.014	-0.022	6.455	0.216	0.216	0.000	0.000	0.000	0.000
149	X	148	TRP	0	0.023	-0.028	7.895	0.236	0.236	0.000	0.000	0.000	0.000
150	X	149	LYS	1	0.798	0.899	10.181	0.727	0.727	0.000	0.000	0.000	0.000
151	X	150	THR	0	0.001	0.004	10.805	0.134	0.134	0.000	0.000	0.000	0.000
152	X	151	ALA	0	-0.003	0.015	11.410	0.039	0.039	0.000	0.000	0.000	0.000
153	X	152	ASP	-1	-0.752	-0.846	13.074	-0.189	-0.189	0.000	0.000	0.000	0.000
154	X	153	GLU	-1	-0.781	-0.890	16.570	-0.337	-0.337	0.000	0.000	0.000	0.000
155	X	154	ARG	1	0.746	0.851	18.442	0.198	0.198	0.000	0.000	0.000	0.000
156	X	155	PHE	0	-0.035	-0.028	17.427	0.025	0.025	0.000	0.000	0.000	0.000
157	X	156	PHE	0	0.060	0.028	12.970	-0.042	-0.042	0.000	0.000	0.000	0.000
158	X	157	TRP	0	-0.014	-0.022	15.831	-0.003	-0.003	0.000	0.000	0.000	0.000
159	X	158	ASN	0	-0.047	-0.046	12.259	0.100	0.100	0.000	0.000	0.000	0.000
160	X	159	HIS	0	0.025	0.031	16.182	-0.057	-0.057	0.000	0.000	0.000	0.000
161	X	160	TYR	0	0.037	0.023	17.077	-0.006	-0.006	0.000	0.000	0.000	0.000
162	X	161	LEU	0	0.007	0.007	17.591	0.008	0.008	0.000	0.000	0.000	0.000
163	X	162	THR	0	0.007	-0.004	13.313	-0.039	-0.039	0.000	0.000	0.000	0.000
164	X	163	GLU	-1	-0.865	-0.906	16.410	-0.400	-0.400	0.000	0.000	0.000	0.000
165	X	164	ASP	-1	-0.832	-0.900	19.070	-0.419	-0.419	0.000	0.000	0.000	0.000
166	X	165	LEU	0	0.000	-0.003	13.155	0.021	0.021	0.000	0.000	0.000	0.000
167	X	166	ARG	1	0.823	0.882	14.372	0.529	0.529	0.000	0.000	0.000	0.000
168	X	167	ASN	0	-0.014	0.009	15.989	0.061	0.061	0.000	0.000	0.000	0.000
169	X	168	PHE	0	0.031	0.016	16.886	0.037	0.037	0.000	0.000	0.000	0.000
170	X	169	ALA	0	0.006	0.014	12.933	0.047	0.047	0.000	0.000	0.000	0.000
171	X	170	HIS	0	-0.065	-0.041	14.709	0.048	0.048	0.000	0.000	0.000	0.000
172	X	171	GLN	0	-0.075	-0.044	17.490	0.052	0.052	0.000	0.000	0.000	0.000
173	X	172	ASP	-1	-0.800	-0.871	15.124	-0.393	-0.393	0.000	0.000	0.000	0.000
174	X	173	PRO	0	0.014	-0.005	11.325	-0.114	-0.114	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.828	0.884	10.385	0.238	0.238	0.000	0.000	0.000	0.000
176	X	175	ILE	0	0.013	0.002	10.093	-0.344	-0.344	0.000	0.000	0.000	0.000
177	X	176	ASP	-1	-0.771	-0.854	7.468	-1.076	-1.076	0.000	0.000	0.000	0.000
178	X	177	SER	0	-0.037	-0.038	5.992	-0.250	-0.250	0.000	0.000	0.000	0.000
179	X	178	PHE	0	-0.041	-0.026	7.076	-0.407	-0.407	0.000	0.000	0.000	0.000
180	X	179	ILE	0	-0.061	-0.008	9.246	0.104	0.104	0.000	0.000	0.000	0.000
181	X	180	GLN	0	0.040	0.014	5.970	-1.195	-1.195	0.000	0.000	0.000	0.000
182	X	181	PRO	0	-0.002	0.011	7.798	0.358	0.358	0.000	0.000	0.000	0.000
183	X	182	VAL	0	-0.016	0.000	10.173	-0.114	-0.114	0.000	0.000	0.000	0.000
184	X	183	ILE	0	0.006	0.011	13.031	0.089	0.089	0.000	0.000	0.000	0.000
185	X	184	TYR	0	-0.016	-0.032	16.072	-0.001	-0.001	0.000	0.000	0.000	0.000
186	X	185	GLY	0	-0.019	-0.005	19.312	0.024	0.024	0.000	0.000	0.000	0.000
187	X	186	TYR	0	0.001	-0.021	19.693	-0.003	-0.003	0.000	0.000	0.000	0.000
188	X	187	ALA	0	0.009	0.007	15.260	-0.004	-0.004	0.000	0.000	0.000	0.000
189	X	188	LYS	1	0.815	0.919	17.221	0.148	0.148	0.000	0.000	0.000	0.000
190	X	189	THR	0	0.026	0.009	16.406	0.004	0.004	0.000	0.000	0.000	0.000
191	X	190	VAL	0	-0.050	-0.027	19.295	-0.012	-0.012	0.000	0.000	0.000	0.000
192	X	191	ASP	-1	-0.865	-0.916	20.089	0.075	0.075	0.000	0.000	0.000	0.000
193	X	192	ALA	0	-0.055	-0.040	22.838	-0.013	-0.013	0.000	0.000	0.000	0.000
194	X	193	VAL	0	-0.014	-0.005	26.173	0.012	0.012	0.000	0.000	0.000	0.000
195	X	194	LEU	0	-0.022	-0.009	28.943	-0.013	-0.013	0.000	0.000	0.000	0.000
196	X	195	ASN	0	-0.029	-0.030	31.137	0.003	0.003	0.000	0.000	0.000	0.000
197	X	196	ALA	0	-0.034	-0.021	32.175	0.005	0.005	0.000	0.000	0.000	0.000
198	X	197	THR	0	0.063	0.043	26.954	0.008	0.008	0.000	0.000	0.000	0.000
199	X	198	PRO	0	-0.018	-0.004	24.119	-0.015	-0.015	0.000	0.000	0.000	0.000
200	X	199	ILE	0	-0.003	-0.002	23.606	0.004	0.004	0.000	0.000	0.000	0.000
201	X	200	VAL	0	-0.005	0.003	17.711	-0.011	-0.011	0.000	0.000	0.000	0.000
202	X	201	LEU	0	0.006	0.016	20.611	-0.001	-0.001	0.000	0.000	0.000	0.000
203	X	202	GLY	0	0.035	-0.011	18.948	-0.009	-0.009	0.000	0.000	0.000	0.000
204	X	203	LEU	0	-0.063	-0.005	19.775	0.009	0.009	0.000	0.000	0.000	0.000
205	X	204	ILE	0	0.000	0.006	15.285	-0.031	-0.031	0.000	0.000	0.000	0.000
206	X	205	THR	0	-0.027	-0.018	19.232	0.029	0.029	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.758	0.887	15.759	0.207	0.207	0.000	0.000	0.000	0.000
208	X	207	ARG	1	0.842	0.908	19.895	0.269	0.269	0.000	0.000	0.000	0.000
209	X	208	SER	0	-0.055	-0.045	21.371	-0.023	-0.023	0.000	0.000	0.000	0.000
210	X	209	ILE	0	-0.014	0.014	19.436	0.009	0.009	0.000	0.000	0.000	0.000
211	X	210	PHE	0	-0.059	-0.028	22.855	0.014	0.014	0.000	0.000	0.000	0.000
212	X	211	ARG	1	0.865	0.890	22.126	0.261	0.261	0.000	0.000	0.000	0.000
213	X	212	ALA	0	-0.004	0.031	26.164	0.003	0.003	0.000	0.000	0.000	0.000
214	X	213	GLY	0	0.060	0.023	27.857	0.013	0.013	0.000	0.000	0.000	0.000
215	X	214	THR	0	-0.017	-0.009	31.689	-0.007	-0.007	0.000	0.000	0.000	0.000
216	X	215	ARG	1	0.856	0.933	34.572	0.109	0.109	0.000	0.000	0.000	0.000
217	X	216	TYR	0	-0.007	-0.016	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
218	X	217	PHE	0	0.000	0.004	34.273	0.005	0.005	0.000	0.000	0.000	0.000
219	X	218	ARG	1	0.933	0.974	32.147	0.139	0.139	0.000	0.000	0.000	0.000
220	X	219	ARG	1	0.811	0.903	33.201	0.096	0.096	0.000	0.000	0.000	0.000
221	X	220	GLY	0	0.063	0.028	35.850	0.000	0.000	0.000	0.000	0.000	0.000
222	X	221	VAL	0	-0.011	-0.002	33.107	-0.008	-0.008	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.771	-0.868	31.418	-0.129	-0.129	0.000	0.000	0.000	0.000
224	X	223	LYS	1	0.791	0.861	34.887	0.089	0.089	0.000	0.000	0.000	0.000
225	X	224	ASP	-1	-0.863	-0.942	31.933	-0.103	-0.103	0.000	0.000	0.000	0.000
226	X	225	GLY	0	0.024	0.019	32.055	0.004	0.004	0.000	0.000	0.000	0.000
227	X	226	ASN	0	-0.060	-0.051	27.836	-0.007	-0.007	0.000	0.000	0.000	0.000
228	X	227	VAL	0	-0.005	-0.012	29.390	0.002	0.002	0.000	0.000	0.000	0.000
229	X	228	GLY	0	0.023	0.017	28.444	0.002	0.002	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.026	-0.011	27.291	-0.005	-0.005	0.000	0.000	0.000	0.000
231	X	230	PHE	0	0.048	0.008	24.449	0.015	0.015	0.000	0.000	0.000	0.000
232	X	231	ASN	0	-0.013	-0.019	24.202	-0.015	-0.015	0.000	0.000	0.000	0.000
233	X	232	GLU	-1	-0.671	-0.769	20.326	-0.154	-0.154	0.000	0.000	0.000	0.000
234	X	233	THR	0	-0.022	-0.031	22.061	-0.024	-0.024	0.000	0.000	0.000	0.000
235	X	234	GLU	-1	-0.708	-0.837	18.346	-0.102	-0.102	0.000	0.000	0.000	0.000
236	X	235	GLN	0	0.036	0.023	20.911	-0.013	-0.013	0.000	0.000	0.000	0.000
237	X	236	ILE	0	-0.010	-0.007	16.218	0.001	0.001	0.000	0.000	0.000	0.000
238	X	237	LEU	0	0.037	0.027	20.319	-0.008	-0.008	0.000	0.000	0.000	0.000
239	X	238	LEU	0	-0.036	-0.013	16.727	0.017	0.017	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.020	0.002	20.255	-0.016	-0.016	0.000	0.000	0.000	0.000
241	X	240	GLU	-1	-0.862	-0.931	21.678	0.194	0.194	0.000	0.000	0.000	0.000
242	X	241	ASN	0	-0.011	-0.011	24.630	-0.019	-0.019	0.000	0.000	0.000	0.000
243	X	242	PRO	0	-0.046	-0.025	27.827	0.009	0.009	0.000	0.000	0.000	0.000
244	X	243	GLU	-1	-0.963	-0.965	30.565	0.117	0.117	0.000	0.000	0.000	0.000
245	X	244	SER	0	-0.038	-0.032	28.828	0.009	0.009	0.000	0.000	0.000	0.000
246	X	245	GLU	-1	-0.968	-0.987	25.797	0.196	0.196	0.000	0.000	0.000	0.000
247	X	246	LYS	1	0.818	0.918	23.709	-0.167	-0.167	0.000	0.000	0.000	0.000
248	X	247	ILE	0	0.036	0.021	18.611	-0.016	-0.016	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.023	-0.030	20.755	0.025	0.025	0.000	0.000	0.000	0.000
250	X	249	VAL	0	-0.049	-0.039	16.497	-0.002	-0.002	0.000	0.000	0.000	0.000
251	X	250	PHE	0	0.026	0.012	19.937	0.002	0.002	0.000	0.000	0.000	0.000
252	X	251	SER	0	-0.094	-0.077	19.147	-0.012	-0.012	0.000	0.000	0.000	0.000
253	X	252	PHE	0	0.092	0.054	21.254	0.003	0.003	0.000	0.000	0.000	0.000
254	X	253	LEU	0	-0.062	-0.023	21.005	-0.020	-0.020	0.000	0.000	0.000	0.000
255	X	254	GLN	0	0.027	0.002	23.973	0.009	0.009	0.000	0.000	0.000	0.000
256	X	255	THR	0	0.026	0.009	25.403	-0.015	-0.015	0.000	0.000	0.000	0.000
257	X	256	ARG	1	0.824	0.908	27.066	0.139	0.139	0.000	0.000	0.000	0.000
258	X	257	GLY	0	0.048	0.002	28.556	-0.015	-0.015	0.000	0.000	0.000	0.000
259	X	258	SER	0	-0.040	-0.013	30.848	0.009	0.009	0.000	0.000	0.000	0.000
260	X	259	VAL	0	0.038	0.029	33.783	0.002	0.002	0.000	0.000	0.000	0.000
261	X	260	PRO	0	-0.013	0.018	34.539	-0.004	-0.004	0.000	0.000	0.000	0.000
262	X	261	ILE	0	-0.005	0.017	36.287	0.005	0.005	0.000	0.000	0.000	0.000
263	X	262	TYR	0	0.058	0.027	38.541	-0.008	-0.008	0.000	0.000	0.000	0.000
264	X	263	TRP	0	0.020	0.009	35.540	0.006	0.006	0.000	0.000	0.000	0.000
265	X	264	ALA	0	-0.043	0.002	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
266	X	265	GLU	-1	-0.805	-0.903	40.225	-0.088	-0.088	0.000	0.000	0.000	0.000
267	X	266	ILE	0	-0.010	-0.005	43.605	-0.002	-0.002	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.030	-0.020	42.220	0.000	0.000	0.000	0.000	0.000	0.000
269	X	268	ASN	0	-0.015	-0.015	45.371	-0.004	-0.004	0.000	0.000	0.000	0.000
270	X	269	LEU	0	0.019	0.016	48.893	0.001	0.001	0.000	0.000	0.000	0.000
271	X	270	LYS	1	0.907	0.965	50.976	0.060	0.060	0.000	0.000	0.000	0.000
272	X	271	TYR	0	0.008	-0.003	53.888	-0.001	-0.001	0.000	0.000	0.000	0.000
273	X	272	LYS	1	0.975	0.975	52.623	0.046	0.046	0.000	0.000	0.000	0.000
274	X	273	PRO	0	0.033	0.031	48.477	0.002	0.002	0.000	0.000	0.000	0.000
275	X	274	ASN	0	0.012	-0.017	49.808	0.003	0.003	0.000	0.000	0.000	0.000
276	X	275	LEU	0	0.042	0.020	44.012	0.000	0.000	0.000	0.000	0.000	0.000
277	X	276	VAL	0	0.027	0.023	47.609	0.003	0.003	0.000	0.000	0.000	0.000
278	X	277	LEU	0	-0.036	-0.002	45.774	-0.003	-0.003	0.000	0.000	0.000	0.000
279	X	278	GLY	0	0.027	0.010	46.945	0.003	0.003	0.000	0.000	0.000	0.000
280	X	279	GLU	-1	-0.868	-0.939	44.849	-0.061	-0.061	0.000	0.000	0.000	0.000
281	X	280	ASN	0	-0.014	-0.018	42.504	-0.002	-0.002	0.000	0.000	0.000	0.000
282	X	281	SER	0	0.003	-0.006	41.326	-0.005	-0.005	0.000	0.000	0.000	0.000
283	X	282	LEU	0	0.035	0.035	41.203	-0.001	-0.001	0.000	0.000	0.000	0.000
284	X	283	ASP	-1	-0.754	-0.873	39.721	-0.072	-0.072	0.000	0.000	0.000	0.000
285	X	284	ALA	0	-0.007	0.001	37.255	-0.002	-0.002	0.000	0.000	0.000	0.000
286	X	285	THR	0	-0.032	-0.043	36.352	-0.003	-0.003	0.000	0.000	0.000	0.000
287	X	286	LYS	1	0.828	0.907	36.824	0.044	0.044	0.000	0.000	0.000	0.000
288	X	287	LYS	1	0.838	0.936	33.869	0.079	0.079	0.000	0.000	0.000	0.000
289	X	288	HIS	0	0.035	0.013	29.996	0.000	0.000	0.000	0.000	0.000	0.000
290	X	289	PHE	0	0.035	-0.007	31.977	-0.003	-0.003	0.000	0.000	0.000	0.000
291	X	290	ASP	-1	-0.818	-0.882	33.158	-0.044	-0.044	0.000	0.000	0.000	0.000
292	X	291	GLN	0	0.048	0.033	27.509	0.003	0.003	0.000	0.000	0.000	0.000
293	X	292	GLN	0	-0.043	-0.039	27.585	0.001	0.001	0.000	0.000	0.000	0.000
294	X	293	LYS	1	0.814	0.895	29.116	0.045	0.045	0.000	0.000	0.000	0.000
295	X	294	GLU	-1	-0.996	-0.984	26.375	-0.060	-0.060	0.000	0.000	0.000	0.000
296	X	295	LEU	0	-0.067	-0.032	23.047	0.002	0.002	0.000	0.000	0.000	0.000
297	X	296	TYR	0	-0.079	-0.067	23.356	-0.006	-0.006	0.000	0.000	0.000	0.000
298	X	297	GLY	0	0.082	0.064	27.157	0.007	0.007	0.000	0.000	0.000	0.000
299	X	298	ASP	-1	-0.821	-0.885	30.391	-0.018	-0.018	0.000	0.000	0.000	0.000
300	X	299	ASN	0	-0.045	-0.035	30.222	-0.010	-0.010	0.000	0.000	0.000	0.000
301	X	300	TYR	0	0.023	0.003	33.407	0.001	0.001	0.000	0.000	0.000	0.000
302	X	301	LEU	0	-0.028	-0.011	34.576	-0.006	-0.006	0.000	0.000	0.000	0.000
303	X	302	VAL	0	0.013	0.004	35.763	0.005	0.005	0.000	0.000	0.000	0.000
304	X	303	ASN	0	-0.008	-0.024	37.166	-0.011	-0.011	0.000	0.000	0.000	0.000
305	X	304	LEU	0	0.005	0.000	37.669	0.005	0.005	0.000	0.000	0.000	0.000
306	X	305	VAL	0	-0.012	-0.007	41.288	-0.003	-0.003	0.000	0.000	0.000	0.000
307	X	306	ASN	0	-0.082	-0.065	43.710	-0.001	-0.001	0.000	0.000	0.000	0.000
308	X	307	GLN	0	0.000	0.009	46.107	0.000	0.000	0.000	0.000	0.000	0.000
309	X	308	LYS	1	0.944	0.947	49.364	0.036	0.036	0.000	0.000	0.000	0.000
310	X	309	GLY	0	0.012	0.030	53.028	0.002	0.002	0.000	0.000	0.000	0.000
311	X	310	HIS	0	-0.055	-0.044	48.959	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	311	GLU	-1	-0.780	-0.874	49.905	-0.048	-0.048	0.000	0.000	0.000	0.000
313	X	312	LEU	0	0.012	0.002	45.486	-0.002	-0.002	0.000	0.000	0.000	0.000
314	X	313	PRO	0	0.001	0.005	46.600	0.000	0.000	0.000	0.000	0.000	0.000
315	X	314	VAL	0	0.007	-0.005	40.665	0.001	0.001	0.000	0.000	0.000	0.000
316	X	315	LYS	1	0.779	0.885	40.921	0.066	0.066	0.000	0.000	0.000	0.000
317	X	316	GLU	-1	-0.877	-0.935	44.383	-0.044	-0.044	0.000	0.000	0.000	0.000
318	X	317	GLY	0	0.000	0.003	45.153	0.002	0.002	0.000	0.000	0.000	0.000
319	X	318	TYR	0	-0.013	-0.019	36.369	0.001	0.001	0.000	0.000	0.000	0.000
320	X	319	GLU	-1	-0.758	-0.837	42.409	-0.040	-0.040	0.000	0.000	0.000	0.000
321	X	320	SER	0	-0.017	-0.030	44.551	0.002	0.002	0.000	0.000	0.000	0.000
322	X	321	VAL	0	0.004	-0.003	42.058	0.002	0.002	0.000	0.000	0.000	0.000
323	X	322	VAL	0	0.002	-0.002	40.094	0.001	0.001	0.000	0.000	0.000	0.000
324	X	323	HIS	0	-0.086	-0.055	42.867	0.004	0.004	0.000	0.000	0.000	0.000
325	X	324	ALA	0	-0.056	-0.025	46.381	0.002	0.002	0.000	0.000	0.000	0.000
326	X	325	LEU	0	-0.057	-0.029	40.448	0.001	0.001	0.000	0.000	0.000	0.000
327	X	326	ASN	0	-0.052	-0.015	44.003	0.002	0.002	0.000	0.000	0.000	0.000
328	X	327	ASP	-1	-0.766	-0.869	38.586	-0.031	-0.031	0.000	0.000	0.000	0.000
329	X	328	PRO	0	0.016	0.006	40.620	-0.001	-0.001	0.000	0.000	0.000	0.000
330	X	329	LYS	1	0.828	0.900	35.588	0.009	0.009	0.000	0.000	0.000	0.000
331	X	330	ILE	0	-0.052	-0.009	35.262	-0.004	-0.004	0.000	0.000	0.000	0.000
332	X	331	HIS	1	0.832	0.906	36.597	0.025	0.025	0.000	0.000	0.000	0.000
333	X	332	TYR	0	-0.028	-0.033	38.293	-0.006	-0.006	0.000	0.000	0.000	0.000
334	X	333	VAL	0	0.003	0.009	40.161	0.004	0.004	0.000	0.000	0.000	0.000
335	X	334	TYR	0	-0.007	0.013	41.153	-0.004	-0.004	0.000	0.000	0.000	0.000
336	X	335	PHE	0	0.025	0.000	41.935	0.003	0.003	0.000	0.000	0.000	0.000
337	X	336	ASP	-1	-0.804	-0.875	43.889	-0.041	-0.041	0.000	0.000	0.000	0.000
338	X	337	PHE	0	0.038	0.010	38.857	0.002	0.002	0.000	0.000	0.000	0.000
339	X	338	HIS	0	-0.067	-0.028	43.398	-0.005	-0.005	0.000	0.000	0.000	0.000
340	X	339	HIS	0	0.028	0.019	45.600	0.002	0.002	0.000	0.000	0.000	0.000
341	X	340	GLU	-1	-0.769	-0.903	46.822	-0.032	-0.032	0.000	0.000	0.000	0.000
342	X	341	CYS	0	-0.020	-0.029	42.754	0.001	0.001	0.000	0.000	0.000	0.000
343	X	342	ARG	1	0.943	0.982	40.154	0.036	0.036	0.000	0.000	0.000	0.000
344	X	343	LYS	1	0.954	0.983	43.626	0.026	0.026	0.000	0.000	0.000	0.000
345	X	344	MET	0	0.013	0.004	45.245	0.001	0.001	0.000	0.000	0.000	0.000
346	X	345	GLN	0	0.023	0.016	40.536	-0.001	-0.001	0.000	0.000	0.000	0.000
347	X	346	TRP	0	0.028	0.014	36.346	-0.002	-0.002	0.000	0.000	0.000	0.000
348	X	347	HIS	0	0.013	-0.001	41.686	0.001	0.001	0.000	0.000	0.000	0.000
349	X	348	ARG	1	0.799	0.893	43.692	0.036	0.036	0.000	0.000	0.000	0.000
350	X	349	VAL	0	0.029	0.016	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
351	X	350	LYS	1	0.966	1.001	37.653	0.014	0.014	0.000	0.000	0.000	0.000
352	X	351	LEU	0	0.019	0.021	41.136	0.001	0.001	0.000	0.000	0.000	0.000
353	X	352	LEU	0	-0.057	-0.022	37.988	0.000	0.000	0.000	0.000	0.000	0.000
354	X	353	ILE	0	0.025	0.010	35.958	0.000	0.000	0.000	0.000	0.000	0.000
355	X	354	ASP	-1	-0.845	-0.925	38.894	-0.009	-0.009	0.000	0.000	0.000	0.000
356	X	355	HIS	0	-0.075	-0.040	42.036	0.004	0.004	0.000	0.000	0.000	0.000
357	X	356	LEU	0	0.008	-0.004	35.952	-0.001	-0.001	0.000	0.000	0.000	0.000
358	X	357	GLU	-1	-0.852	-0.904	38.590	0.005	0.005	0.000	0.000	0.000	0.000
359	X	358	LYS	1	0.822	0.898	39.723	0.015	0.015	0.000	0.000	0.000	0.000
360	X	359	LEU	0	-0.079	-0.035	40.579	0.000	0.000	0.000	0.000	0.000	0.000
361	X	360	GLY	0	-0.004	0.004	39.132	-0.001	-0.001	0.000	0.000	0.000	0.000
362	X	361	LEU	0	-0.064	-0.021	32.494	0.002	0.002	0.000	0.000	0.000	0.000
363	X	362	SER	0	0.065	0.026	34.011	0.001	0.001	0.000	0.000	0.000	0.000
364	X	363	ASN	0	0.003	-0.019	33.139	0.002	0.002	0.000	0.000	0.000	0.000
365	X	364	GLU	-1	-0.861	-0.946	31.501	0.042	0.042	0.000	0.000	0.000	0.000
366	X	365	ASP	-1	-0.835	-0.875	29.398	0.012	0.012	0.000	0.000	0.000	0.000
367	X	366	PHE	0	-0.015	-0.008	25.453	-0.011	-0.011	0.000	0.000	0.000	0.000
368	X	367	PHE	0	-0.009	-0.001	18.351	0.009	0.009	0.000	0.000	0.000	0.000
369	X	368	HIS	0	0.025	0.019	22.930	0.009	0.009	0.000	0.000	0.000	0.000
370	X	369	LYS	1	0.784	0.872	14.285	-0.285	-0.285	0.000	0.000	0.000	0.000
371	X	370	VAL	0	0.020	0.020	21.024	-0.009	-0.009	0.000	0.000	0.000	0.000
372	X	371	ILE	0	-0.050	-0.024	15.362	0.024	0.024	0.000	0.000	0.000	0.000
373	X	372	ASP	-1	-0.717	-0.856	15.147	0.594	0.594	0.000	0.000	0.000	0.000
374	X	373	SER	0	0.002	0.000	16.458	-0.003	-0.003	0.000	0.000	0.000	0.000
375	X	374	ASN	0	-0.155	-0.089	12.558	0.053	0.053	0.000	0.000	0.000	0.000
376	X	375	GLY	0	0.033	0.028	11.586	0.132	0.132	0.000	0.000	0.000	0.000
377	X	376	ASN	0	-0.100	-0.053	11.538	0.073	0.073	0.000	0.000	0.000	0.000
378	X	377	THR	0	-0.016	-0.036	13.634	-0.048	-0.048	0.000	0.000	0.000	0.000
379	X	378	VAL	0	-0.042	-0.012	16.629	0.029	0.029	0.000	0.000	0.000	0.000
380	X	379	GLU	-1	-0.852	-0.912	19.991	0.164	0.164	0.000	0.000	0.000	0.000
381	X	380	ILE	0	-0.018	-0.022	19.481	0.005	0.005	0.000	0.000	0.000	0.000
382	X	381	VAL	0	-0.013	0.009	23.126	-0.008	-0.008	0.000	0.000	0.000	0.000
383	X	382	ASN	0	-0.031	-0.027	25.010	-0.009	-0.009	0.000	0.000	0.000	0.000
384	X	383	GLU	-1	-0.866	-0.930	22.693	0.056	0.056	0.000	0.000	0.000	0.000
385	X	384	GLN	0	-0.038	-0.015	24.406	-0.003	-0.003	0.000	0.000	0.000	0.000
386	X	385	HIS	0	-0.034	-0.020	26.079	-0.013	-0.013	0.000	0.000	0.000	0.000
387	X	386	SER	0	-0.050	-0.048	28.895	-0.005	-0.005	0.000	0.000	0.000	0.000
388	X	387	VAL	0	0.016	0.015	27.171	-0.003	-0.003	0.000	0.000	0.000	0.000
389	X	388	VAL	0	0.014	0.018	29.734	0.001	0.001	0.000	0.000	0.000	0.000
390	X	389	ARG	1	0.858	0.935	30.190	0.088	0.088	0.000	0.000	0.000	0.000
391	X	390	THR	0	0.001	-0.007	31.245	0.002	0.002	0.000	0.000	0.000	0.000
392	X	391	ASN	0	-0.014	-0.033	32.819	-0.008	-0.008	0.000	0.000	0.000	0.000
393	X	392	CYS	0	-0.048	-0.022	30.359	0.001	0.001	0.000	0.000	0.000	0.000
394	X	393	MET	0	-0.089	-0.035	33.318	-0.004	-0.004	0.000	0.000	0.000	0.000
395	X	394	ASP	-1	-0.786	-0.871	36.551	-0.070	-0.070	0.000	0.000	0.000	0.000
396	X	395	CYS	0	-0.016	-0.020	36.097	-0.003	-0.003	0.000	0.000	0.000	0.000
397	X	396	LEU	0	0.072	0.053	29.876	0.005	0.005	0.000	0.000	0.000	0.000
398	X	397	ASP	-1	-0.867	-0.941	33.601	-0.087	-0.087	0.000	0.000	0.000	0.000
399	X	398	ARG	1	0.803	0.902	36.005	0.067	0.067	0.000	0.000	0.000	0.000
400	X	399	THR	0	0.034	0.006	32.809	0.002	0.002	0.000	0.000	0.000	0.000
401	X	400	ASN	0	0.019	0.015	29.026	-0.004	-0.004	0.000	0.000	0.000	0.000
402	X	401	VAL	0	-0.012	-0.002	31.589	0.005	0.005	0.000	0.000	0.000	0.000
403	X	402	VAL	0	-0.008	-0.015	34.104	0.005	0.005	0.000	0.000	0.000	0.000
404	X	403	GLN	0	0.041	0.030	28.073	-0.002	-0.002	0.000	0.000	0.000	0.000
405	X	404	SER	0	0.016	0.031	29.719	0.007	0.007	0.000	0.000	0.000	0.000
406	X	405	VAL	0	-0.001	-0.008	30.754	0.008	0.008	0.000	0.000	0.000	0.000
407	X	406	LEU	0	-0.025	-0.009	30.883	0.007	0.007	0.000	0.000	0.000	0.000
408	X	407	ALA	0	0.027	0.007	27.641	0.006	0.006	0.000	0.000	0.000	0.000
409	X	408	GLN	0	-0.093	-0.053	29.506	0.001	0.001	0.000	0.000	0.000	0.000
410	X	409	TRP	0	-0.033	-0.021	31.841	0.006	0.006	0.000	0.000	0.000	0.000
411	X	410	VAL	0	0.056	0.037	27.987	0.005	0.005	0.000	0.000	0.000	0.000
412	X	411	LEU	0	-0.012	0.005	26.119	0.007	0.007	0.000	0.000	0.000	0.000
413	X	412	GLN	0	-0.027	-0.036	29.096	0.006	0.006	0.000	0.000	0.000	0.000
414	X	413	LYS	1	0.819	0.910	31.273	-0.028	-0.028	0.000	0.000	0.000	0.000
415	X	414	GLU	-1	-0.908	-0.956	24.845	0.033	0.033	0.000	0.000	0.000	0.000
416	X	415	PHE	0	0.018	-0.007	26.690	0.010	0.010	0.000	0.000	0.000	0.000
417	X	416	GLU	-1	-0.792	-0.885	29.662	0.042	0.042	0.000	0.000	0.000	0.000
418	X	417	SER	0	-0.099	-0.052	28.526	0.007	0.007	0.000	0.000	0.000	0.000
419	X	418	ALA	0	-0.001	-0.007	27.179	0.010	0.010	0.000	0.000	0.000	0.000
420	X	419	ASP	-1	-0.857	-0.921	29.250	0.096	0.096	0.000	0.000	0.000	0.000
421	X	420	VAL	0	-0.008	0.009	27.890	-0.003	-0.003	0.000	0.000	0.000	0.000
422	X	421	VAL	0	-0.065	-0.034	31.339	-0.006	-0.006	0.000	0.000	0.000	0.000
423	X	422	ALA	0	0.026	0.023	34.527	0.002	0.002	0.000	0.000	0.000	0.000
424	X	423	THR	0	0.019	0.011	37.286	-0.003	-0.003	0.000	0.000	0.000	0.000
425	X	424	GLY	0	-0.043	-0.014	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
426	X	425	SER	0	-0.087	-0.048	37.312	-0.003	-0.003	0.000	0.000	0.000	0.000
427	X	426	THR	0	-0.003	-0.039	37.296	-0.002	-0.002	0.000	0.000	0.000	0.000
428	X	427	TRP	0	0.004	0.013	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
429	X	428	GLU	-1	-0.886	-0.943	34.266	-0.003	-0.003	0.000	0.000	0.000	0.000
430	X	429	ASP	-1	-0.874	-0.912	35.612	0.008	0.008	0.000	0.000	0.000	0.000
431	X	430	ASN	0	-0.053	-0.015	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
432	X	431	ALA	0	0.054	0.017	34.256	-0.004	-0.004	0.000	0.000	0.000	0.000
433	X	432	PRO	0	-0.009	0.002	32.724	-0.007	-0.007	0.000	0.000	0.000	0.000
434	X	433	LEU	0	0.045	0.052	27.817	-0.007	-0.007	0.000	0.000	0.000	0.000
435	X	434	LEU	0	0.012	0.009	30.201	-0.008	-0.008	0.000	0.000	0.000	0.000
436	X	435	THR	0	-0.042	-0.039	32.107	-0.009	-0.009	0.000	0.000	0.000	0.000
437	X	436	SER	0	-0.024	-0.015	27.307	-0.010	-0.010	0.000	0.000	0.000	0.000
438	X	437	TYR	0	0.004	-0.010	27.483	-0.012	-0.012	0.000	0.000	0.000	0.000
439	X	438	GLN	0	-0.029	-0.028	28.451	-0.012	-0.012	0.000	0.000	0.000	0.000
440	X	439	ASN	0	-0.059	-0.042	28.694	-0.014	-0.014	0.000	0.000	0.000	0.000
441	X	440	LEU	0	0.020	0.028	21.882	-0.013	-0.013	0.000	0.000	0.000	0.000
442	X	441	TRP	0	0.055	0.012	25.517	-0.025	-0.025	0.000	0.000	0.000	0.000
443	X	442	ALA	0	-0.040	-0.006	27.805	-0.006	-0.006	0.000	0.000	0.000	0.000
444	X	443	ASP	-1	-0.763	-0.871	24.570	-0.164	-0.164	0.000	0.000	0.000	0.000
445	X	444	ASN	0	0.000	0.025	23.885	-0.031	-0.031	0.000	0.000	0.000	0.000
446	X	445	ALA	0	-0.020	-0.013	25.469	-0.012	-0.012	0.000	0.000	0.000	0.000
447	X	446	ASP	-1	-0.880	-0.935	28.371	-0.130	-0.130	0.000	0.000	0.000	0.000
448	X	447	ALA	0	-0.014	0.008	23.520	-0.009	-0.009	0.000	0.000	0.000	0.000
449	X	448	VAL	0	-0.037	-0.035	24.712	-0.018	-0.018	0.000	0.000	0.000	0.000
450	X	449	SER	0	-0.071	-0.048	26.672	0.000	0.000	0.000	0.000	0.000	0.000
451	X	450	VAL	0	0.041	0.044	26.706	0.005	0.005	0.000	0.000	0.000	0.000
452	X	451	ALA	0	-0.066	-0.033	27.876	-0.019	-0.019	0.000	0.000	0.000	0.000
453	X	452	TYR	0	-0.071	-0.038	30.111	0.004	0.004	0.000	0.000	0.000	0.000
454	X	453	SER	0	0.013	0.004	33.897	0.000	0.000	0.000	0.000	0.000	0.000
455	X	454	GLY	0	-0.008	0.007	36.697	0.001	0.001	0.000	0.000	0.000	0.000
456	X	455	THR	0	-0.016	-0.009	39.722	0.002	0.002	0.000	0.000	0.000	0.000
457	X	456	GLY	0	0.008	0.011	41.992	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:0:SER)