FMO DATABASE

FMODB ID: VR911

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	457
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8756175.973469
FMO2-HF: Nuclear repulsion	8575446.035872
FMO2-HF: Total energy	-180729.937597
FMO2-MP2: Total energy	-181267.299256

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.
-24.33	-21.881	17.522	-9.873	-10.096	-0.061

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 : 0.008 / q_NPA : -0.007

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	-0.027	-0.020	2.306	-4.258	-0.891	0.883	-1.934	-2.315	0.000
4	X	3	GLY	0	0.046	0.023	1.790	-14.779	-16.863	9.391	-4.590	-2.716	-0.054
5	X	4	PRO	0	0.003	0.003	4.455	0.692	0.804	-0.001	-0.032	-0.079	0.000
6	X	5	ILE	0	0.001	0.021	8.250	-0.185	-0.185	0.000	0.000	0.000	0.000
7	X	6	VAL	0	-0.047	-0.036	10.746	0.260	0.260	0.000	0.000	0.000	0.000
8	X	7	TYR	0	0.023	0.000	14.403	-0.060	-0.060	0.000	0.000	0.000	0.000
9	X	8	VAL	0	0.020	0.036	17.427	0.061	0.061	0.000	0.000	0.000	0.000
10	X	9	GLN	0	-0.018	-0.015	21.149	-0.037	-0.037	0.000	0.000	0.000	0.000
11	X	10	ASN	0	-0.001	-0.004	23.775	0.032	0.032	0.000	0.000	0.000	0.000
12	X	11	ALA	0	-0.006	-0.012	27.244	-0.006	-0.006	0.000	0.000	0.000	0.000
13	X	12	ASP	-1	-0.879	-0.934	27.560	-0.317	-0.317	0.000	0.000	0.000	0.000
14	X	13	GLY	0	-0.038	-0.017	25.465	-0.010	-0.010	0.000	0.000	0.000	0.000
15	X	14	ILE	0	-0.027	-0.005	19.538	0.011	0.011	0.000	0.000	0.000	0.000
16	X	15	PHE	0	0.017	0.012	19.470	-0.023	-0.023	0.000	0.000	0.000	0.000
17	X	16	PHE	0	0.018	0.002	14.075	0.014	0.014	0.000	0.000	0.000	0.000
18	X	17	LYS	1	0.965	0.977	13.085	0.838	0.838	0.000	0.000	0.000	0.000
19	X	18	LEU	0	0.051	0.026	6.529	0.039	0.039	0.000	0.000	0.000	0.000
20	X	19	ALA	0	-0.078	-0.040	9.599	0.338	0.338	0.000	0.000	0.000	0.000
21	X	20	GLU	-1	-0.972	-0.984	8.531	-0.392	-0.392	0.000	0.000	0.000	0.000
22	X	21	GLY	0	0.012	0.018	9.124	-0.389	-0.389	0.000	0.000	0.000	0.000
23	X	22	LYS	1	0.951	0.968	5.297	0.956	0.956	0.000	0.000	0.000	0.000
24	X	23	GLY	0	-0.005	0.004	10.020	-0.047	-0.047	0.000	0.000	0.000	0.000
25	X	24	THR	0	-0.024	-0.036	12.824	-0.015	-0.015	0.000	0.000	0.000	0.000
26	X	25	ASN	0	0.000	0.012	12.062	0.049	0.049	0.000	0.000	0.000	0.000
27	X	26	ASP	-1	-0.855	-0.922	11.374	-1.626	-1.626	0.000	0.000	0.000	0.000
28	X	27	ALA	0	-0.009	-0.003	13.290	0.139	0.139	0.000	0.000	0.000	0.000
29	X	28	VAL	0	-0.003	0.007	14.042	-0.149	-0.149	0.000	0.000	0.000	0.000
30	X	29	ILE	0	-0.004	0.015	14.202	0.080	0.080	0.000	0.000	0.000	0.000
31	X	30	HIS	0	-0.012	-0.011	16.990	0.043	0.043	0.000	0.000	0.000	0.000
32	X	31	LEU	0	-0.047	-0.015	20.490	0.013	0.013	0.000	0.000	0.000	0.000
33	X	32	ALA	0	0.045	0.023	22.362	0.023	0.023	0.000	0.000	0.000	0.000
34	X	33	ASN	0	0.047	0.025	25.895	0.016	0.016	0.000	0.000	0.000	0.000
35	X	34	GLN	0	-0.052	-0.032	28.698	0.008	0.008	0.000	0.000	0.000	0.000
36	X	35	ASP	-1	-0.831	-0.929	28.450	-0.345	-0.345	0.000	0.000	0.000	0.000
37	X	36	GLN	0	-0.041	0.001	27.302	-0.010	-0.010	0.000	0.000	0.000	0.000
38	X	37	GLY	0	0.027	0.036	25.791	-0.018	-0.018	0.000	0.000	0.000	0.000
39	X	38	VAL	0	-0.007	-0.010	19.025	-0.012	-0.012	0.000	0.000	0.000	0.000
40	X	39	ARG	1	0.884	0.930	21.325	0.444	0.444	0.000	0.000	0.000	0.000
41	X	40	VAL	0	0.004	0.004	17.300	-0.070	-0.070	0.000	0.000	0.000	0.000
42	X	41	LEU	0	-0.078	-0.030	18.948	0.073	0.073	0.000	0.000	0.000	0.000
43	X	42	GLY	0	0.045	0.022	18.676	-0.093	-0.093	0.000	0.000	0.000	0.000
44	X	43	ALA	0	0.022	0.000	17.853	-0.003	-0.003	0.000	0.000	0.000	0.000
45	X	44	GLU	-1	-0.981	-0.994	19.177	-0.467	-0.467	0.000	0.000	0.000	0.000
46	X	45	GLU	-1	-0.863	-0.937	21.944	-0.433	-0.433	0.000	0.000	0.000	0.000
47	X	46	PHE	0	-0.038	-0.017	17.142	-0.020	-0.020	0.000	0.000	0.000	0.000
48	X	47	PRO	0	-0.031	-0.012	21.034	0.052	0.052	0.000	0.000	0.000	0.000
49	X	48	VAL	0	0.009	0.005	22.837	-0.016	-0.016	0.000	0.000	0.000	0.000
50	X	49	GLN	0	-0.044	-0.024	25.312	0.001	0.001	0.000	0.000	0.000	0.000
51	X	50	GLY	0	0.025	-0.002	25.472	-0.021	-0.021	0.000	0.000	0.000	0.000
52	X	51	GLU	-1	-0.967	-0.972	22.717	-0.387	-0.387	0.000	0.000	0.000	0.000
53	X	52	VAL	0	-0.007	-0.012	17.746	-0.033	-0.033	0.000	0.000	0.000	0.000
54	X	53	VAL	0	-0.010	0.007	17.951	0.025	0.025	0.000	0.000	0.000	0.000
55	X	54	LYS	1	0.925	0.952	14.248	0.473	0.473	0.000	0.000	0.000	0.000
56	X	55	ILE	0	-0.031	0.001	12.427	0.131	0.131	0.000	0.000	0.000	0.000
57	X	56	ALA	0	0.019	0.018	10.514	-0.198	-0.198	0.000	0.000	0.000	0.000
58	X	57	SER	0	0.044	0.034	9.054	-0.524	-0.524	0.000	0.000	0.000	0.000
59	X	58	LEU	0	-0.009	0.015	10.672	0.307	0.307	0.000	0.000	0.000	0.000
60	X	59	MET	0	-0.015	-0.001	12.246	-0.105	-0.105	0.000	0.000	0.000	0.000
61	X	60	GLY	0	0.057	0.014	14.180	0.007	0.007	0.000	0.000	0.000	0.000
62	X	61	PHE	0	-0.016	-0.008	16.413	0.038	0.038	0.000	0.000	0.000	0.000
63	X	62	ILE	0	0.015	0.024	20.041	0.024	0.024	0.000	0.000	0.000	0.000
64	X	63	LYS	1	0.919	0.963	23.363	0.318	0.318	0.000	0.000	0.000	0.000
65	X	64	LEU	0	0.004	0.022	26.583	0.018	0.018	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.916	0.950	29.415	0.196	0.196	0.000	0.000	0.000	0.000
67	X	66	LEU	0	-0.031	-0.026	31.449	-0.010	-0.010	0.000	0.000	0.000	0.000
68	X	67	ASN	0	-0.066	-0.031	29.168	-0.011	-0.011	0.000	0.000	0.000	0.000
69	X	68	ARG	1	0.902	0.942	22.532	0.468	0.468	0.000	0.000	0.000	0.000
70	X	69	TYR	0	-0.082	-0.072	23.929	0.001	0.001	0.000	0.000	0.000	0.000
71	X	70	ALA	0	0.012	0.011	18.647	-0.025	-0.025	0.000	0.000	0.000	0.000
72	X	71	ILE	0	-0.014	-0.017	18.234	0.060	0.060	0.000	0.000	0.000	0.000
73	X	72	ILE	0	0.008	0.001	15.606	-0.126	-0.126	0.000	0.000	0.000	0.000
74	X	73	ALA	0	0.046	0.024	13.108	0.117	0.117	0.000	0.000	0.000	0.000
75	X	74	ASN	0	0.003	-0.013	14.119	-0.093	-0.093	0.000	0.000	0.000	0.000
76	X	75	THR	0	0.035	-0.012	15.261	-0.058	-0.058	0.000	0.000	0.000	0.000
77	X	76	VAL	0	-0.011	-0.002	11.535	-0.027	-0.027	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.894	-0.953	14.900	-0.089	-0.089	0.000	0.000	0.000	0.000
79	X	78	GLU	-1	-0.853	-0.928	14.031	0.296	0.296	0.000	0.000	0.000	0.000
80	X	79	THR	0	-0.064	-0.046	15.127	-0.006	-0.006	0.000	0.000	0.000	0.000
81	X	80	GLY	0	0.036	-0.002	15.028	-0.001	-0.001	0.000	0.000	0.000	0.000
82	X	81	ARG	1	0.870	0.932	12.465	-0.613	-0.613	0.000	0.000	0.000	0.000
83	X	82	PHE	0	0.042	0.035	12.417	-0.031	-0.031	0.000	0.000	0.000	0.000
84	X	83	ASN	0	0.015	-0.001	11.845	0.173	0.173	0.000	0.000	0.000	0.000
85	X	84	GLY	0	0.029	0.022	10.679	0.255	0.255	0.000	0.000	0.000	0.000
86	X	85	HIS	1	0.829	0.912	6.308	-2.543	-2.543	0.000	0.000	0.000	0.000
87	X	86	VAL	0	0.057	0.036	8.221	-0.275	-0.275	0.000	0.000	0.000	0.000
88	X	87	PHE	0	-0.025	-0.006	9.010	-0.082	-0.082	0.000	0.000	0.000	0.000
89	X	88	TYR	0	0.032	0.011	8.421	0.031	0.031	0.000	0.000	0.000	0.000
90	X	89	ARG	1	0.945	0.995	12.855	0.140	0.140	0.000	0.000	0.000	0.000
91	X	90	VAL	0	-0.007	-0.029	14.154	-0.032	-0.032	0.000	0.000	0.000	0.000
92	X	91	LEU	0	-0.066	-0.019	16.193	0.062	0.062	0.000	0.000	0.000	0.000
93	X	92	GLN	0	0.023	0.031	18.527	0.034	0.034	0.000	0.000	0.000	0.000
94	X	93	HIS	0	-0.007	-0.009	18.154	-0.083	-0.083	0.000	0.000	0.000	0.000
95	X	94	SER	0	-0.026	-0.019	19.607	0.044	0.044	0.000	0.000	0.000	0.000
96	X	95	ILE	0	-0.001	0.003	20.616	-0.050	-0.050	0.000	0.000	0.000	0.000
97	X	96	VAL	0	0.001	0.014	21.389	0.043	0.043	0.000	0.000	0.000	0.000
98	X	97	SER	0	0.016	0.006	23.622	-0.016	-0.016	0.000	0.000	0.000	0.000
99	X	98	THR	0	0.033	-0.011	25.144	-0.001	-0.001	0.000	0.000	0.000	0.000
100	X	99	LYS	1	0.837	0.922	27.176	0.308	0.308	0.000	0.000	0.000	0.000
101	X	100	PHE	0	0.042	0.021	30.616	0.002	0.002	0.000	0.000	0.000	0.000
102	X	101	ASN	0	0.017	0.003	31.874	-0.004	-0.004	0.000	0.000	0.000	0.000
103	X	102	SER	0	-0.017	0.010	33.270	0.013	0.013	0.000	0.000	0.000	0.000
104	X	103	ARG	1	0.931	0.952	34.966	0.175	0.175	0.000	0.000	0.000	0.000
105	X	104	ILE	0	0.011	0.026	32.767	0.000	0.000	0.000	0.000	0.000	0.000
106	X	105	ASP	-1	-0.830	-0.927	36.248	-0.183	-0.183	0.000	0.000	0.000	0.000
107	X	106	SER	0	0.032	-0.008	37.057	-0.006	-0.006	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.912	-0.950	36.434	-0.184	-0.184	0.000	0.000	0.000	0.000
109	X	108	GLU	-1	-0.777	-0.865	31.637	-0.279	-0.279	0.000	0.000	0.000	0.000
110	X	109	ALA	0	-0.010	-0.011	32.596	-0.014	-0.014	0.000	0.000	0.000	0.000
111	X	110	GLU	-1	-0.946	-0.982	33.282	-0.174	-0.174	0.000	0.000	0.000	0.000
112	X	111	TYR	0	0.008	-0.008	26.125	0.001	0.001	0.000	0.000	0.000	0.000
113	X	112	ILE	0	-0.012	-0.001	27.938	-0.012	-0.012	0.000	0.000	0.000	0.000
114	X	113	LYS	1	0.948	0.982	28.832	0.157	0.157	0.000	0.000	0.000	0.000
115	X	114	LEU	0	-0.024	-0.021	30.390	0.002	0.002	0.000	0.000	0.000	0.000
116	X	115	LEU	0	0.017	0.025	22.979	-0.001	-0.001	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.802	-0.908	25.702	-0.325	-0.325	0.000	0.000	0.000	0.000
118	X	117	LEU	0	-0.052	-0.036	26.718	0.005	0.005	0.000	0.000	0.000	0.000
119	X	118	HIS	0	0.009	0.026	23.280	-0.010	-0.010	0.000	0.000	0.000	0.000
120	X	119	LEU	0	-0.011	-0.010	20.494	-0.001	-0.001	0.000	0.000	0.000	0.000
121	X	120	LYS	1	0.887	0.941	23.045	0.235	0.235	0.000	0.000	0.000	0.000
122	X	121	ASN	0	-0.054	-0.006	25.600	0.024	0.024	0.000	0.000	0.000	0.000
123	X	122	SER	0	-0.050	-0.042	22.124	0.029	0.029	0.000	0.000	0.000	0.000
124	X	123	THR	0	-0.035	-0.005	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
125	X	124	PHE	0	0.022	0.006	16.132	0.008	0.008	0.000	0.000	0.000	0.000
126	X	125	TYR	0	0.005	-0.007	14.116	0.013	0.013	0.000	0.000	0.000	0.000
127	X	126	PHE	0	-0.021	-0.015	7.635	-0.058	-0.058	0.000	0.000	0.000	0.000
128	X	127	SER	0	0.004	-0.014	7.145	0.327	0.327	0.000	0.000	0.000	0.000
129	X	128	TYR	0	-0.045	-0.052	2.768	-1.245	0.201	0.219	-0.668	-0.996	0.006
130	X	129	THR	0	-0.028	-0.003	2.284	-3.649	-3.900	7.014	-3.089	-3.674	-0.013
131	X	130	TYR	0	0.043	0.032	3.235	0.835	0.572	0.017	0.470	-0.225	0.000
132	X	131	ASP	-1	-0.686	-0.825	6.657	-0.704	-0.704	0.000	0.000	0.000	0.000
133	X	132	LEU	0	0.022	0.007	8.748	0.080	0.080	0.000	0.000	0.000	0.000
134	X	133	THR	0	-0.084	-0.037	11.655	0.023	0.023	0.000	0.000	0.000	0.000
135	X	134	ASN	0	-0.018	-0.024	12.161	-0.018	-0.018	0.000	0.000	0.000	0.000
136	X	135	SER	0	0.008	0.014	14.246	0.047	0.047	0.000	0.000	0.000	0.000
137	X	136	LEU	0	0.007	-0.004	13.601	0.056	0.056	0.000	0.000	0.000	0.000
138	X	137	GLN	0	0.045	0.037	15.584	0.072	0.072	0.000	0.000	0.000	0.000
139	X	138	ARG	1	0.753	0.836	16.499	-0.088	-0.088	0.000	0.000	0.000	0.000
140	X	139	ASN	0	-0.019	-0.033	11.465	-0.029	-0.029	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.836	-0.907	12.901	0.993	0.993	0.000	0.000	0.000	0.000
142	X	141	LYS	1	0.914	0.971	15.275	-0.231	-0.231	0.000	0.000	0.000	0.000
143	X	142	VAL	0	-0.060	-0.020	10.742	-0.037	-0.037	0.000	0.000	0.000	0.000
144	X	143	GLY	0	0.084	0.046	12.093	-0.046	-0.046	0.000	0.000	0.000	0.000
145	X	144	PRO	0	-0.025	-0.019	9.119	0.348	0.348	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.025	0.008	5.332	0.352	0.352	0.000	0.000	0.000	0.000
147	X	146	ALA	0	-0.063	-0.004	4.036	-0.458	-0.336	-0.001	-0.030	-0.091	0.000
148	X	147	SER	0	0.020	-0.031	6.196	0.008	0.008	0.000	0.000	0.000	0.000
149	X	148	TRP	0	-0.021	-0.043	7.142	0.302	0.302	0.000	0.000	0.000	0.000
150	X	149	LYS	1	0.907	0.961	9.334	0.793	0.793	0.000	0.000	0.000	0.000
151	X	150	THR	0	0.014	0.006	10.364	0.102	0.102	0.000	0.000	0.000	0.000
152	X	151	ALA	0	0.007	0.025	10.822	0.089	0.089	0.000	0.000	0.000	0.000
153	X	152	ASP	-1	-0.806	-0.888	12.355	-0.040	-0.040	0.000	0.000	0.000	0.000
154	X	153	GLU	-1	-0.933	-0.986	15.841	-0.320	-0.320	0.000	0.000	0.000	0.000
155	X	154	ARG	1	0.720	0.853	17.619	0.006	0.006	0.000	0.000	0.000	0.000
156	X	155	PHE	0	-0.032	-0.039	16.606	0.005	0.005	0.000	0.000	0.000	0.000
157	X	156	PHE	0	0.049	0.041	12.322	-0.040	-0.040	0.000	0.000	0.000	0.000
158	X	157	TRP	0	0.011	-0.029	15.266	-0.015	-0.015	0.000	0.000	0.000	0.000
159	X	158	ASN	0	-0.040	-0.024	12.082	0.131	0.131	0.000	0.000	0.000	0.000
160	X	159	HIS	0	0.030	0.025	15.851	-0.075	-0.075	0.000	0.000	0.000	0.000
161	X	160	TYR	0	0.042	0.006	16.791	-0.035	-0.035	0.000	0.000	0.000	0.000
162	X	161	LEU	0	0.005	0.022	17.250	-0.001	-0.001	0.000	0.000	0.000	0.000
163	X	162	THR	0	0.011	0.003	13.064	-0.051	-0.051	0.000	0.000	0.000	0.000
164	X	163	GLU	-1	-0.937	-0.956	16.078	-0.453	-0.453	0.000	0.000	0.000	0.000
165	X	164	ASP	-1	-0.903	-0.970	18.774	-0.569	-0.569	0.000	0.000	0.000	0.000
166	X	165	LEU	0	-0.007	0.001	13.143	0.013	0.013	0.000	0.000	0.000	0.000
167	X	166	ARG	1	0.901	0.946	13.939	0.588	0.588	0.000	0.000	0.000	0.000
168	X	167	ASN	0	-0.026	-0.007	15.548	0.052	0.052	0.000	0.000	0.000	0.000
169	X	168	PHE	0	-0.005	-0.005	16.665	0.045	0.045	0.000	0.000	0.000	0.000
170	X	169	ALA	0	0.002	0.001	12.623	0.027	0.027	0.000	0.000	0.000	0.000
171	X	170	HIS	0	-0.109	-0.052	14.637	0.079	0.079	0.000	0.000	0.000	0.000
172	X	171	GLN	0	-0.052	-0.024	17.170	0.035	0.035	0.000	0.000	0.000	0.000
173	X	172	ASP	-1	-0.778	-0.872	15.497	-0.843	-0.843	0.000	0.000	0.000	0.000
174	X	173	PRO	0	0.050	0.015	11.185	-0.131	-0.131	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.815	0.891	10.302	0.616	0.616	0.000	0.000	0.000	0.000
176	X	175	ILE	0	-0.011	-0.018	10.528	-0.390	-0.390	0.000	0.000	0.000	0.000
177	X	176	ASP	-1	-0.821	-0.907	7.476	-1.457	-1.457	0.000	0.000	0.000	0.000
178	X	177	SER	0	-0.031	-0.019	5.985	-0.186	-0.186	0.000	0.000	0.000	0.000
179	X	178	PHE	0	-0.040	-0.023	6.711	-0.570	-0.570	0.000	0.000	0.000	0.000
180	X	179	ILE	0	-0.059	-0.004	8.388	0.374	0.374	0.000	0.000	0.000	0.000
181	X	180	GLN	0	0.044	0.033	5.456	-1.592	-1.592	0.000	0.000	0.000	0.000
182	X	181	PRO	0	-0.014	-0.008	7.431	0.367	0.367	0.000	0.000	0.000	0.000
183	X	182	VAL	0	-0.012	0.007	9.890	-0.032	-0.032	0.000	0.000	0.000	0.000
184	X	183	ILE	0	-0.016	0.004	12.589	0.078	0.078	0.000	0.000	0.000	0.000
185	X	184	TYR	0	-0.028	-0.044	15.401	-0.008	-0.008	0.000	0.000	0.000	0.000
186	X	185	GLY	0	-0.029	-0.007	18.951	-0.001	-0.001	0.000	0.000	0.000	0.000
187	X	186	TYR	0	0.077	0.046	19.352	-0.018	-0.018	0.000	0.000	0.000	0.000
188	X	187	ALA	0	0.026	0.013	15.178	0.019	0.019	0.000	0.000	0.000	0.000
189	X	188	LYS	1	0.905	0.981	17.256	-0.052	-0.052	0.000	0.000	0.000	0.000
190	X	189	THR	0	0.043	0.016	16.034	0.031	0.031	0.000	0.000	0.000	0.000
191	X	190	VAL	0	-0.072	-0.034	18.923	-0.033	-0.033	0.000	0.000	0.000	0.000
192	X	191	ASP	-1	-0.869	-0.921	20.363	0.416	0.416	0.000	0.000	0.000	0.000
193	X	192	ALA	0	-0.048	-0.036	22.931	-0.039	-0.039	0.000	0.000	0.000	0.000
194	X	193	VAL	0	-0.015	-0.006	25.965	0.022	0.022	0.000	0.000	0.000	0.000
195	X	194	LEU	0	-0.031	-0.001	28.706	-0.024	-0.024	0.000	0.000	0.000	0.000
196	X	195	ASN	0	-0.035	-0.036	30.967	0.000	0.000	0.000	0.000	0.000	0.000
197	X	196	ALA	0	-0.056	-0.038	31.764	0.005	0.005	0.000	0.000	0.000	0.000
198	X	197	THR	0	0.072	0.052	26.678	0.013	0.013	0.000	0.000	0.000	0.000
199	X	198	PRO	0	-0.053	-0.035	24.408	-0.018	-0.018	0.000	0.000	0.000	0.000
200	X	199	ILE	0	0.033	0.026	23.285	0.018	0.018	0.000	0.000	0.000	0.000
201	X	200	VAL	0	-0.004	0.012	17.555	-0.012	-0.012	0.000	0.000	0.000	0.000
202	X	201	LEU	0	-0.002	0.005	20.851	0.007	0.007	0.000	0.000	0.000	0.000
203	X	202	GLY	0	0.025	-0.020	18.505	-0.002	-0.002	0.000	0.000	0.000	0.000
204	X	203	LEU	0	-0.067	-0.015	19.476	-0.009	-0.009	0.000	0.000	0.000	0.000
205	X	204	ILE	0	0.016	0.011	14.847	-0.022	-0.022	0.000	0.000	0.000	0.000
206	X	205	THR	0	-0.046	-0.034	18.704	0.012	0.012	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.762	0.898	15.036	-0.142	-0.142	0.000	0.000	0.000	0.000
208	X	207	ARG	1	0.918	0.938	19.379	0.148	0.148	0.000	0.000	0.000	0.000
209	X	208	SER	0	-0.020	-0.029	20.677	-0.030	-0.030	0.000	0.000	0.000	0.000
210	X	209	ILE	0	-0.040	0.030	18.825	0.009	0.009	0.000	0.000	0.000	0.000
211	X	210	PHE	0	-0.089	-0.031	22.287	0.010	0.010	0.000	0.000	0.000	0.000
212	X	211	ARG	1	1.025	0.976	21.999	0.161	0.161	0.000	0.000	0.000	0.000
213	X	212	ALA	0	-0.016	0.023	25.885	0.001	0.001	0.000	0.000	0.000	0.000
214	X	213	GLY	0	0.079	0.035	27.568	0.016	0.016	0.000	0.000	0.000	0.000
215	X	214	THR	0	-0.051	-0.034	31.392	-0.006	-0.006	0.000	0.000	0.000	0.000
216	X	215	ARG	1	0.850	0.931	34.281	0.086	0.086	0.000	0.000	0.000	0.000
217	X	216	TYR	0	0.002	0.003	29.523	-0.001	-0.001	0.000	0.000	0.000	0.000
218	X	217	PHE	0	-0.003	-0.011	33.382	0.005	0.005	0.000	0.000	0.000	0.000
219	X	218	ARG	1	0.958	0.994	31.298	0.077	0.077	0.000	0.000	0.000	0.000
220	X	219	ARG	1	0.882	0.946	32.499	0.055	0.055	0.000	0.000	0.000	0.000
221	X	220	GLY	0	0.079	0.044	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
222	X	221	VAL	0	-0.034	0.004	32.614	-0.006	-0.006	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.819	-0.914	30.909	-0.091	-0.091	0.000	0.000	0.000	0.000
224	X	223	LYS	1	0.925	0.925	34.204	0.066	0.066	0.000	0.000	0.000	0.000
225	X	224	ASP	-1	-0.908	-0.936	30.764	-0.077	-0.077	0.000	0.000	0.000	0.000
226	X	225	GLY	0	-0.001	0.000	31.338	0.005	0.005	0.000	0.000	0.000	0.000
227	X	226	ASN	0	-0.025	-0.016	27.630	0.009	0.009	0.000	0.000	0.000	0.000
228	X	227	VAL	0	0.001	-0.009	28.915	-0.002	-0.002	0.000	0.000	0.000	0.000
229	X	228	GLY	0	0.041	0.020	27.502	-0.003	-0.003	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.012	-0.009	26.704	0.000	0.000	0.000	0.000	0.000	0.000
231	X	230	PHE	0	0.021	-0.005	24.010	0.010	0.010	0.000	0.000	0.000	0.000
232	X	231	ASN	0	-0.035	-0.024	23.503	-0.018	-0.018	0.000	0.000	0.000	0.000
233	X	232	GLU	-1	-0.658	-0.760	19.711	0.083	0.083	0.000	0.000	0.000	0.000
234	X	233	THR	0	-0.046	-0.035	21.731	-0.025	-0.025	0.000	0.000	0.000	0.000
235	X	234	GLU	-1	-0.734	-0.849	17.293	0.315	0.315	0.000	0.000	0.000	0.000
236	X	235	GLN	0	0.040	0.016	20.505	-0.014	-0.014	0.000	0.000	0.000	0.000
237	X	236	ILE	0	-0.026	0.000	15.717	0.012	0.012	0.000	0.000	0.000	0.000
238	X	237	LEU	0	0.050	0.026	19.918	-0.026	-0.026	0.000	0.000	0.000	0.000
239	X	238	LEU	0	-0.050	-0.025	16.475	0.057	0.057	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.020	-0.006	20.109	-0.036	-0.036	0.000	0.000	0.000	0.000
241	X	240	GLU	-1	-0.873	-0.930	21.985	0.529	0.529	0.000	0.000	0.000	0.000
242	X	241	ASN	0	-0.021	-0.001	24.933	-0.044	-0.044	0.000	0.000	0.000	0.000
243	X	242	PRO	0	-0.004	-0.001	27.993	0.011	0.011	0.000	0.000	0.000	0.000
244	X	243	GLU	-1	-0.969	-0.973	30.739	0.249	0.249	0.000	0.000	0.000	0.000
245	X	244	SER	0	-0.030	-0.027	28.611	0.019	0.019	0.000	0.000	0.000	0.000
246	X	245	GLU	-1	-0.949	-0.973	26.526	0.390	0.390	0.000	0.000	0.000	0.000
247	X	246	LYS	1	0.894	0.959	24.205	-0.391	-0.391	0.000	0.000	0.000	0.000
248	X	247	ILE	0	0.021	0.015	18.721	-0.019	-0.019	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.025	-0.026	20.861	0.040	0.040	0.000	0.000	0.000	0.000
250	X	249	VAL	0	-0.042	-0.032	16.319	0.028	0.028	0.000	0.000	0.000	0.000
251	X	250	PHE	0	0.029	0.017	19.603	-0.007	-0.007	0.000	0.000	0.000	0.000
252	X	251	SER	0	-0.101	-0.095	18.712	0.002	0.002	0.000	0.000	0.000	0.000
253	X	252	PHE	0	0.096	0.069	20.856	-0.024	-0.024	0.000	0.000	0.000	0.000
254	X	253	LEU	0	-0.070	-0.036	20.705	-0.018	-0.018	0.000	0.000	0.000	0.000
255	X	254	GLN	0	0.017	0.002	23.548	-0.023	-0.023	0.000	0.000	0.000	0.000
256	X	255	THR	0	0.032	0.013	24.904	-0.009	-0.009	0.000	0.000	0.000	0.000
257	X	256	ARG	1	0.887	0.954	26.866	0.003	0.003	0.000	0.000	0.000	0.000
258	X	257	GLY	0	0.042	-0.010	28.015	-0.012	-0.012	0.000	0.000	0.000	0.000
259	X	258	SER	0	-0.068	-0.030	30.154	0.005	0.005	0.000	0.000	0.000	0.000
260	X	259	VAL	0	0.027	0.013	33.044	0.004	0.004	0.000	0.000	0.000	0.000
261	X	260	PRO	0	0.021	0.041	33.899	-0.008	-0.008	0.000	0.000	0.000	0.000
262	X	261	ILE	0	0.033	0.044	35.576	0.005	0.005	0.000	0.000	0.000	0.000
263	X	262	TYR	0	0.045	0.008	37.579	-0.009	-0.009	0.000	0.000	0.000	0.000
264	X	263	TRP	0	0.049	0.021	35.198	0.002	0.002	0.000	0.000	0.000	0.000
265	X	264	ALA	0	-0.030	-0.009	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
266	X	265	GLU	-1	-0.889	-0.953	39.858	-0.046	-0.046	0.000	0.000	0.000	0.000
267	X	266	ILE	0	0.004	0.004	43.012	-0.005	-0.005	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.043	-0.020	42.003	0.003	0.003	0.000	0.000	0.000	0.000
269	X	268	ASN	0	-0.011	-0.010	44.869	-0.006	-0.006	0.000	0.000	0.000	0.000
270	X	269	LEU	0	0.032	0.018	48.458	0.002	0.002	0.000	0.000	0.000	0.000
271	X	270	LYS	1	0.889	0.973	50.639	0.041	0.041	0.000	0.000	0.000	0.000
272	X	271	TYR	0	0.040	-0.020	53.331	-0.002	-0.002	0.000	0.000	0.000	0.000
273	X	272	LYS	1	0.981	0.999	52.116	0.019	0.019	0.000	0.000	0.000	0.000
274	X	273	PRO	0	0.027	0.025	47.931	0.001	0.001	0.000	0.000	0.000	0.000
275	X	274	ASN	0	0.006	-0.014	49.427	0.000	0.000	0.000	0.000	0.000	0.000
276	X	275	LEU	0	0.023	0.010	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
277	X	276	VAL	0	-0.005	0.014	47.352	0.003	0.003	0.000	0.000	0.000	0.000
278	X	277	LEU	0	-0.016	-0.022	44.912	-0.004	-0.004	0.000	0.000	0.000	0.000
279	X	278	GLY	0	-0.009	0.004	46.342	0.003	0.003	0.000	0.000	0.000	0.000
280	X	279	GLU	-1	-0.893	-0.954	44.391	-0.022	-0.022	0.000	0.000	0.000	0.000
281	X	280	ASN	0	-0.015	-0.011	41.829	0.004	0.004	0.000	0.000	0.000	0.000
282	X	281	SER	0	0.019	0.005	40.888	-0.002	-0.002	0.000	0.000	0.000	0.000
283	X	282	LEU	0	0.080	0.048	40.792	0.002	0.002	0.000	0.000	0.000	0.000
284	X	283	ASP	-1	-0.902	-0.950	39.293	-0.028	-0.028	0.000	0.000	0.000	0.000
285	X	284	ALA	0	-0.013	-0.015	36.617	0.001	0.001	0.000	0.000	0.000	0.000
286	X	285	THR	0	-0.029	-0.041	35.728	0.000	0.000	0.000	0.000	0.000	0.000
287	X	286	LYS	1	0.906	0.967	36.056	-0.007	-0.007	0.000	0.000	0.000	0.000
288	X	287	LYS	1	0.951	0.979	32.785	0.038	0.038	0.000	0.000	0.000	0.000
289	X	288	HIS	0	0.006	-0.008	29.342	0.007	0.007	0.000	0.000	0.000	0.000
290	X	289	PHE	0	-0.015	-0.039	31.333	0.004	0.004	0.000	0.000	0.000	0.000
291	X	290	ASP	-1	-0.867	-0.914	32.516	0.026	0.026	0.000	0.000	0.000	0.000
292	X	291	GLN	0	0.042	0.021	25.207	0.009	0.009	0.000	0.000	0.000	0.000
293	X	292	GLN	0	-0.056	-0.037	26.823	0.019	0.019	0.000	0.000	0.000	0.000
294	X	293	LYS	1	0.864	0.906	28.533	-0.030	-0.030	0.000	0.000	0.000	0.000
295	X	294	GLU	-1	-0.973	-0.970	25.908	0.061	0.061	0.000	0.000	0.000	0.000
296	X	295	LEU	0	-0.106	-0.049	22.119	0.015	0.015	0.000	0.000	0.000	0.000
297	X	296	TYR	0	-0.072	-0.080	22.744	0.006	0.006	0.000	0.000	0.000	0.000
298	X	297	GLY	0	0.065	0.048	26.567	0.012	0.012	0.000	0.000	0.000	0.000
299	X	298	ASP	-1	-0.861	-0.923	29.846	0.075	0.075	0.000	0.000	0.000	0.000
300	X	299	ASN	0	-0.053	-0.031	30.129	-0.005	-0.005	0.000	0.000	0.000	0.000
301	X	300	TYR	0	0.019	0.000	33.010	-0.011	-0.011	0.000	0.000	0.000	0.000
302	X	301	LEU	0	-0.034	-0.021	34.128	-0.002	-0.002	0.000	0.000	0.000	0.000
303	X	302	VAL	0	0.022	0.016	35.442	-0.001	-0.001	0.000	0.000	0.000	0.000
304	X	303	ASN	0	-0.031	-0.046	36.765	-0.010	-0.010	0.000	0.000	0.000	0.000
305	X	304	LEU	0	-0.008	-0.003	37.598	0.003	0.003	0.000	0.000	0.000	0.000
306	X	305	VAL	0	-0.005	-0.012	41.024	-0.006	-0.006	0.000	0.000	0.000	0.000
307	X	306	ASN	0	-0.028	-0.020	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
308	X	307	GLN	0	-0.032	0.022	45.958	-0.004	-0.004	0.000	0.000	0.000	0.000
309	X	308	LYS	1	0.941	0.951	49.280	-0.007	-0.007	0.000	0.000	0.000	0.000
310	X	309	GLY	0	0.108	0.047	52.763	0.000	0.000	0.000	0.000	0.000	0.000
311	X	310	HIS	0	-0.081	-0.041	47.804	-0.004	-0.004	0.000	0.000	0.000	0.000
312	X	311	GLU	-1	-0.882	-0.947	49.598	-0.003	-0.003	0.000	0.000	0.000	0.000
313	X	312	LEU	0	-0.022	-0.019	44.607	-0.004	-0.004	0.000	0.000	0.000	0.000
314	X	313	PRO	0	0.020	0.008	46.004	0.002	0.002	0.000	0.000	0.000	0.000
315	X	314	VAL	0	0.001	-0.006	40.091	0.002	0.002	0.000	0.000	0.000	0.000
316	X	315	LYS	1	0.832	0.919	40.756	0.006	0.006	0.000	0.000	0.000	0.000
317	X	316	GLU	-1	-0.843	-0.917	43.965	-0.003	-0.003	0.000	0.000	0.000	0.000
318	X	317	GLY	0	-0.012	-0.008	44.724	0.002	0.002	0.000	0.000	0.000	0.000
319	X	318	TYR	0	-0.020	-0.020	35.876	0.001	0.001	0.000	0.000	0.000	0.000
320	X	319	GLU	-1	-0.888	-0.945	42.010	0.014	0.014	0.000	0.000	0.000	0.000
321	X	320	SER	0	-0.034	-0.001	44.215	0.002	0.002	0.000	0.000	0.000	0.000
322	X	321	VAL	0	0.016	-0.004	41.401	0.001	0.001	0.000	0.000	0.000	0.000
323	X	322	VAL	0	-0.029	-0.015	39.529	0.002	0.002	0.000	0.000	0.000	0.000
324	X	323	HIS	0	-0.035	-0.027	42.145	0.002	0.002	0.000	0.000	0.000	0.000
325	X	324	ALA	0	-0.044	-0.012	45.510	0.002	0.002	0.000	0.000	0.000	0.000
326	X	325	LEU	0	-0.068	-0.043	39.677	0.001	0.001	0.000	0.000	0.000	0.000
327	X	326	ASN	0	-0.041	-0.005	43.491	0.004	0.004	0.000	0.000	0.000	0.000
328	X	327	ASP	-1	-0.762	-0.858	37.834	0.045	0.045	0.000	0.000	0.000	0.000
329	X	328	PRO	0	0.000	0.004	40.428	0.002	0.002	0.000	0.000	0.000	0.000
330	X	329	LYS	1	0.905	0.958	35.251	-0.078	-0.078	0.000	0.000	0.000	0.000
331	X	330	ILE	0	-0.020	0.004	34.658	0.002	0.002	0.000	0.000	0.000	0.000
332	X	331	HIS	1	0.841	0.914	36.295	-0.071	-0.071	0.000	0.000	0.000	0.000
333	X	332	TYR	0	0.051	0.036	38.220	-0.002	-0.002	0.000	0.000	0.000	0.000
334	X	333	VAL	0	0.005	0.004	39.222	0.002	0.002	0.000	0.000	0.000	0.000
335	X	334	TYR	0	-0.035	-0.010	40.782	-0.002	-0.002	0.000	0.000	0.000	0.000
336	X	335	PHE	0	0.042	0.002	41.050	0.002	0.002	0.000	0.000	0.000	0.000
337	X	336	ASP	-1	-0.907	-0.943	43.097	0.012	0.012	0.000	0.000	0.000	0.000
338	X	337	PHE	0	0.008	0.016	38.087	0.004	0.004	0.000	0.000	0.000	0.000
339	X	338	HIS	0	-0.005	-0.030	43.214	-0.006	-0.006	0.000	0.000	0.000	0.000
340	X	339	HIS	0	-0.004	0.004	45.150	0.005	0.005	0.000	0.000	0.000	0.000
341	X	340	GLU	-1	-0.800	-0.941	46.714	0.028	0.028	0.000	0.000	0.000	0.000
342	X	341	CYS	0	-0.025	-0.050	42.139	0.002	0.002	0.000	0.000	0.000	0.000
343	X	342	ARG	1	0.979	0.991	38.881	-0.038	-0.038	0.000	0.000	0.000	0.000
344	X	343	LYS	1	0.931	0.986	43.581	-0.032	-0.032	0.000	0.000	0.000	0.000
345	X	344	MET	0	0.025	0.028	45.345	0.004	0.004	0.000	0.000	0.000	0.000
346	X	345	GLN	0	0.009	0.017	39.481	-0.003	-0.003	0.000	0.000	0.000	0.000
347	X	346	TRP	0	0.028	0.006	36.106	-0.001	-0.001	0.000	0.000	0.000	0.000
348	X	347	HIS	0	0.012	0.014	41.388	0.006	0.006	0.000	0.000	0.000	0.000
349	X	348	ARG	1	0.889	0.954	43.467	-0.024	-0.024	0.000	0.000	0.000	0.000
350	X	349	VAL	0	0.035	0.030	36.590	-0.001	-0.001	0.000	0.000	0.000	0.000
351	X	350	LYS	1	0.996	0.998	37.412	-0.086	-0.086	0.000	0.000	0.000	0.000
352	X	351	LEU	0	-0.024	-0.003	40.671	0.001	0.001	0.000	0.000	0.000	0.000
353	X	352	LEU	0	-0.033	-0.008	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
354	X	353	ILE	0	0.029	0.001	35.608	0.000	0.000	0.000	0.000	0.000	0.000
355	X	354	ASP	-1	-0.865	-0.917	38.753	0.078	0.078	0.000	0.000	0.000	0.000
356	X	355	HIS	0	-0.094	-0.051	41.938	0.002	0.002	0.000	0.000	0.000	0.000
357	X	356	LEU	0	-0.007	-0.022	35.618	-0.002	-0.002	0.000	0.000	0.000	0.000
358	X	357	GLU	-1	-0.853	-0.925	38.487	0.104	0.104	0.000	0.000	0.000	0.000
359	X	358	LYS	1	0.863	0.937	39.613	-0.057	-0.057	0.000	0.000	0.000	0.000
360	X	359	LEU	0	-0.125	-0.055	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
361	X	360	GLY	0	-0.005	-0.002	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
362	X	361	LEU	0	-0.066	-0.008	32.336	0.007	0.007	0.000	0.000	0.000	0.000
363	X	362	SER	0	0.078	0.022	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
364	X	363	ASN	0	0.003	-0.006	32.382	0.009	0.009	0.000	0.000	0.000	0.000
365	X	364	GLU	-1	-0.923	-0.978	31.258	0.181	0.181	0.000	0.000	0.000	0.000
366	X	365	ASP	-1	-0.837	-0.869	29.157	0.187	0.187	0.000	0.000	0.000	0.000
367	X	366	PHE	0	-0.011	-0.006	25.160	-0.007	-0.007	0.000	0.000	0.000	0.000
368	X	367	PHE	0	0.012	-0.005	17.755	0.010	0.010	0.000	0.000	0.000	0.000
369	X	368	HIS	0	0.043	0.022	22.358	0.024	0.024	0.000	0.000	0.000	0.000
370	X	369	LYS	1	0.928	0.988	13.938	-0.989	-0.989	0.000	0.000	0.000	0.000
371	X	370	VAL	0	0.034	0.012	21.004	-0.009	-0.009	0.000	0.000	0.000	0.000
372	X	371	ILE	0	-0.036	-0.010	15.598	0.058	0.058	0.000	0.000	0.000	0.000
373	X	372	ASP	-1	-0.768	-0.901	16.552	1.010	1.010	0.000	0.000	0.000	0.000
374	X	373	SER	0	-0.004	-0.010	17.462	0.080	0.080	0.000	0.000	0.000	0.000
375	X	374	ASN	0	-0.097	-0.050	13.613	0.116	0.116	0.000	0.000	0.000	0.000
376	X	375	GLY	0	-0.010	0.006	12.743	0.293	0.293	0.000	0.000	0.000	0.000
377	X	376	ASN	0	-0.082	-0.049	12.164	0.356	0.356	0.000	0.000	0.000	0.000
378	X	377	THR	0	-0.028	-0.026	14.606	-0.089	-0.089	0.000	0.000	0.000	0.000
379	X	378	VAL	0	-0.054	-0.022	17.247	-0.011	-0.011	0.000	0.000	0.000	0.000
380	X	379	GLU	-1	-0.952	-0.983	20.635	0.344	0.344	0.000	0.000	0.000	0.000
381	X	380	ILE	0	-0.038	-0.007	19.201	0.037	0.037	0.000	0.000	0.000	0.000
382	X	381	VAL	0	-0.017	-0.010	22.877	-0.028	-0.028	0.000	0.000	0.000	0.000
383	X	382	ASN	0	-0.041	-0.022	24.587	-0.039	-0.039	0.000	0.000	0.000	0.000
384	X	383	GLU	-1	-0.958	-0.972	22.654	0.360	0.360	0.000	0.000	0.000	0.000
385	X	384	GLN	0	-0.008	0.012	24.127	0.000	0.000	0.000	0.000	0.000	0.000
386	X	385	HIS	0	-0.043	-0.031	25.759	-0.011	-0.011	0.000	0.000	0.000	0.000
387	X	386	SER	0	-0.047	-0.064	28.326	-0.022	-0.022	0.000	0.000	0.000	0.000
388	X	387	VAL	0	-0.003	0.004	26.682	0.008	0.008	0.000	0.000	0.000	0.000
389	X	388	VAL	0	0.015	0.015	29.222	-0.012	-0.012	0.000	0.000	0.000	0.000
390	X	389	ARG	1	0.878	0.956	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
391	X	390	THR	0	0.002	-0.003	31.055	-0.007	-0.007	0.000	0.000	0.000	0.000
392	X	391	ASN	0	0.029	0.001	32.281	-0.007	-0.007	0.000	0.000	0.000	0.000
393	X	392	CYS	0	-0.083	-0.036	30.525	0.003	0.003	0.000	0.000	0.000	0.000
394	X	393	MET	0	-0.106	-0.042	32.980	-0.007	-0.007	0.000	0.000	0.000	0.000
395	X	394	ASP	-1	-0.804	-0.888	36.261	-0.002	-0.002	0.000	0.000	0.000	0.000
396	X	395	CYS	0	-0.019	-0.024	36.132	-0.002	-0.002	0.000	0.000	0.000	0.000
397	X	396	LEU	0	0.051	0.031	29.513	0.007	0.007	0.000	0.000	0.000	0.000
398	X	397	ASP	-1	-0.849	-0.917	33.191	-0.003	-0.003	0.000	0.000	0.000	0.000
399	X	398	ARG	1	0.814	0.904	35.642	-0.002	-0.002	0.000	0.000	0.000	0.000
400	X	399	THR	0	0.035	0.009	32.726	0.008	0.008	0.000	0.000	0.000	0.000
401	X	400	ASN	0	0.052	0.026	28.766	0.009	0.009	0.000	0.000	0.000	0.000
402	X	401	VAL	0	-0.035	-0.008	31.642	0.012	0.012	0.000	0.000	0.000	0.000
403	X	402	VAL	0	-0.011	-0.013	33.419	0.008	0.008	0.000	0.000	0.000	0.000
404	X	403	GLN	0	-0.014	-0.007	27.499	0.005	0.005	0.000	0.000	0.000	0.000
405	X	404	SER	0	0.012	0.032	29.616	0.015	0.015	0.000	0.000	0.000	0.000
406	X	405	VAL	0	0.016	-0.008	30.660	0.011	0.011	0.000	0.000	0.000	0.000
407	X	406	LEU	0	0.008	-0.011	31.043	0.006	0.006	0.000	0.000	0.000	0.000
408	X	407	ALA	0	0.002	0.002	27.198	0.009	0.009	0.000	0.000	0.000	0.000
409	X	408	GLN	0	-0.068	-0.037	29.070	0.004	0.004	0.000	0.000	0.000	0.000
410	X	409	TRP	0	-0.047	-0.018	31.367	0.010	0.010	0.000	0.000	0.000	0.000
411	X	410	VAL	0	0.012	0.011	27.617	0.002	0.002	0.000	0.000	0.000	0.000
412	X	411	LEU	0	0.004	0.006	25.693	0.010	0.010	0.000	0.000	0.000	0.000
413	X	412	GLN	0	-0.028	-0.020	28.907	0.012	0.012	0.000	0.000	0.000	0.000
414	X	413	LYS	1	0.880	0.941	31.125	-0.163	-0.163	0.000	0.000	0.000	0.000
415	X	414	GLU	-1	-0.879	-0.938	25.067	0.285	0.285	0.000	0.000	0.000	0.000
416	X	415	PHE	0	0.008	-0.025	26.720	0.014	0.014	0.000	0.000	0.000	0.000
417	X	416	GLU	-1	-0.826	-0.910	29.736	0.169	0.169	0.000	0.000	0.000	0.000
418	X	417	SER	0	-0.056	-0.010	28.278	0.010	0.010	0.000	0.000	0.000	0.000
419	X	418	ALA	0	-0.036	-0.015	26.837	0.010	0.010	0.000	0.000	0.000	0.000
420	X	419	ASP	-1	-0.884	-0.943	28.938	0.237	0.237	0.000	0.000	0.000	0.000
421	X	420	VAL	0	-0.027	-0.010	28.020	-0.006	-0.006	0.000	0.000	0.000	0.000
422	X	421	VAL	0	-0.074	-0.030	31.440	-0.014	-0.014	0.000	0.000	0.000	0.000
423	X	422	ALA	0	0.027	0.015	34.517	0.003	0.003	0.000	0.000	0.000	0.000
424	X	423	THR	0	0.039	0.016	37.535	0.000	0.000	0.000	0.000	0.000	0.000
425	X	424	GLY	0	-0.047	-0.011	38.232	-0.008	-0.008	0.000	0.000	0.000	0.000
426	X	425	SER	0	-0.068	-0.030	37.033	-0.006	-0.006	0.000	0.000	0.000	0.000
427	X	426	THR	0	0.022	0.000	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
428	X	427	TRP	0	0.016	0.016	30.815	-0.001	-0.001	0.000	0.000	0.000	0.000
429	X	428	GLU	-1	-0.872	-0.943	33.979	0.126	0.126	0.000	0.000	0.000	0.000
430	X	429	ASP	-1	-0.921	-0.956	35.549	0.101	0.101	0.000	0.000	0.000	0.000
431	X	430	ASN	0	-0.062	-0.026	33.529	-0.003	-0.003	0.000	0.000	0.000	0.000
432	X	431	ALA	0	0.049	0.009	34.412	0.002	0.002	0.000	0.000	0.000	0.000
433	X	432	PRO	0	0.009	-0.012	32.857	-0.004	-0.004	0.000	0.000	0.000	0.000
434	X	433	LEU	0	0.055	0.052	28.021	-0.002	-0.002	0.000	0.000	0.000	0.000
435	X	434	LEU	0	0.023	0.020	30.106	0.001	0.001	0.000	0.000	0.000	0.000
436	X	435	THR	0	-0.038	-0.020	31.987	-0.011	-0.011	0.000	0.000	0.000	0.000
437	X	436	SER	0	-0.031	-0.019	26.912	-0.007	-0.007	0.000	0.000	0.000	0.000
438	X	437	TYR	0	-0.017	-0.011	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
439	X	438	GLN	0	-0.032	-0.040	28.265	-0.011	-0.011	0.000	0.000	0.000	0.000
440	X	439	ASN	0	0.003	0.000	28.544	-0.019	-0.019	0.000	0.000	0.000	0.000
441	X	440	LEU	0	0.004	0.030	21.794	-0.017	-0.017	0.000	0.000	0.000	0.000
442	X	441	TRP	0	0.020	-0.015	25.524	-0.025	-0.025	0.000	0.000	0.000	0.000
443	X	442	ALA	0	-0.063	-0.025	27.519	-0.015	-0.015	0.000	0.000	0.000	0.000
444	X	443	ASP	-1	-0.815	-0.928	24.946	-0.005	-0.005	0.000	0.000	0.000	0.000
445	X	444	ASN	0	-0.021	0.033	23.619	-0.026	-0.026	0.000	0.000	0.000	0.000
446	X	445	ALA	0	-0.031	-0.024	25.382	-0.017	-0.017	0.000	0.000	0.000	0.000
447	X	446	ASP	-1	-0.881	-0.940	27.975	-0.034	-0.034	0.000	0.000	0.000	0.000
448	X	447	ALA	0	-0.033	-0.007	23.547	-0.018	-0.018	0.000	0.000	0.000	0.000
449	X	448	VAL	0	-0.056	-0.043	24.047	-0.024	-0.024	0.000	0.000	0.000	0.000
450	X	449	SER	0	-0.075	-0.038	26.436	-0.010	-0.010	0.000	0.000	0.000	0.000
451	X	450	VAL	0	0.052	0.048	25.626	-0.003	-0.003	0.000	0.000	0.000	0.000
452	X	451	ALA	0	-0.117	-0.072	28.246	-0.016	-0.016	0.000	0.000	0.000	0.000
453	X	452	TYR	0	-0.066	-0.039	29.914	-0.004	-0.004	0.000	0.000	0.000	0.000
454	X	453	SER	0	0.037	0.033	33.596	0.005	0.005	0.000	0.000	0.000	0.000
455	X	454	GLY	0	-0.003	0.007	36.151	-0.003	-0.003	0.000	0.000	0.000	0.000
456	X	455	THR	0	-0.044	-0.024	38.883	0.005	0.005	0.000	0.000	0.000	0.000
457	X	456	GLY	0	0.029	0.014	41.184	-0.002	-0.002	0.000	0.000	0.000	0.000

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