FMO DATABASE

FMODB ID: 14MGZ

Calculation Name: 3LWT-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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

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	-8759120.561762
FMO2-HF: Nuclear repulsion	8578386.575905
FMO2-HF: Total energy	-180733.985857
FMO2-MP2: Total energy	-181270.960145

3D Structure Molmil

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.
-22.607	-17.806	12.858	-7.891	-9.77	-0.048

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 : -0.015 / q_NPA : -0.010

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	-0.018	0.003	2.241	-3.067	-0.508	0.931	-1.465	-2.025	-0.003
4	X	3	GLY	0	0.038	0.013	2.006	-13.565	-12.303	3.658	-2.795	-2.125	-0.040
5	X	4	PRO	0	0.007	0.004	4.598	0.767	0.856	-0.001	-0.016	-0.072	0.000
6	X	5	ILE	0	-0.003	0.015	8.366	-0.129	-0.129	0.000	0.000	0.000	0.000
7	X	6	VAL	0	-0.045	-0.030	10.944	0.221	0.221	0.000	0.000	0.000	0.000
8	X	7	TYR	0	0.023	0.001	14.593	-0.040	-0.040	0.000	0.000	0.000	0.000
9	X	8	VAL	0	0.022	0.029	17.648	0.050	0.050	0.000	0.000	0.000	0.000
10	X	9	GLN	0	-0.020	-0.017	21.372	-0.035	-0.035	0.000	0.000	0.000	0.000
11	X	10	ASN	0	-0.006	-0.008	24.009	0.029	0.029	0.000	0.000	0.000	0.000
12	X	11	ALA	0	0.021	0.003	27.488	-0.006	-0.006	0.000	0.000	0.000	0.000
13	X	12	ASP	-1	-0.832	-0.910	28.093	-0.249	-0.249	0.000	0.000	0.000	0.000
14	X	13	GLY	0	-0.033	-0.008	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
15	X	14	ILE	0	-0.030	-0.008	19.873	0.009	0.009	0.000	0.000	0.000	0.000
16	X	15	PHE	0	0.012	0.008	19.731	-0.014	-0.014	0.000	0.000	0.000	0.000
17	X	16	PHE	0	0.018	0.001	14.412	0.004	0.004	0.000	0.000	0.000	0.000
18	X	17	LYS	1	0.929	0.966	13.334	0.665	0.665	0.000	0.000	0.000	0.000
19	X	18	LEU	0	0.054	0.034	6.264	0.045	0.045	0.000	0.000	0.000	0.000
20	X	19	ALA	0	-0.063	-0.035	9.784	0.326	0.326	0.000	0.000	0.000	0.000
21	X	20	GLU	-1	-0.968	-0.981	8.577	-0.355	-0.355	0.000	0.000	0.000	0.000
22	X	21	GLY	0	0.027	0.021	9.280	-0.293	-0.293	0.000	0.000	0.000	0.000
23	X	22	LYS	1	0.951	0.972	5.021	-1.375	-1.375	0.000	0.000	0.000	0.000
24	X	23	GLY	0	-0.003	0.000	10.307	-0.055	-0.055	0.000	0.000	0.000	0.000
25	X	24	THR	0	-0.023	-0.021	13.302	-0.065	-0.065	0.000	0.000	0.000	0.000
26	X	25	ASN	0	-0.013	-0.012	12.668	0.127	0.127	0.000	0.000	0.000	0.000
27	X	26	ASP	-1	-0.898	-0.936	11.880	-1.178	-1.178	0.000	0.000	0.000	0.000
28	X	27	ALA	0	0.011	0.002	13.569	0.097	0.097	0.000	0.000	0.000	0.000
29	X	28	VAL	0	0.004	0.009	14.336	-0.135	-0.135	0.000	0.000	0.000	0.000
30	X	29	ILE	0	0.000	0.018	14.674	0.068	0.068	0.000	0.000	0.000	0.000
31	X	30	HIS	0	-0.016	-0.013	17.301	0.029	0.029	0.000	0.000	0.000	0.000
32	X	31	LEU	0	-0.032	-0.006	20.794	0.012	0.012	0.000	0.000	0.000	0.000
33	X	32	ALA	0	0.053	0.027	22.657	0.017	0.017	0.000	0.000	0.000	0.000
34	X	33	ASN	0	-0.002	-0.025	26.194	0.013	0.013	0.000	0.000	0.000	0.000
35	X	34	GLN	0	-0.048	-0.025	28.967	0.006	0.006	0.000	0.000	0.000	0.000
36	X	35	ASP	-1	-0.793	-0.887	28.610	-0.278	-0.278	0.000	0.000	0.000	0.000
37	X	36	GLN	0	-0.070	-0.026	27.591	-0.006	-0.006	0.000	0.000	0.000	0.000
38	X	37	GLY	0	0.031	0.026	25.805	-0.018	-0.018	0.000	0.000	0.000	0.000
39	X	38	VAL	0	-0.021	-0.012	18.914	-0.011	-0.011	0.000	0.000	0.000	0.000
40	X	39	ARG	1	0.826	0.878	21.604	0.351	0.351	0.000	0.000	0.000	0.000
41	X	40	VAL	0	-0.004	0.002	17.388	-0.064	-0.064	0.000	0.000	0.000	0.000
42	X	41	LEU	0	-0.078	-0.031	19.267	0.056	0.056	0.000	0.000	0.000	0.000
43	X	42	GLY	0	0.039	0.017	18.981	-0.063	-0.063	0.000	0.000	0.000	0.000
44	X	43	ALA	0	0.017	-0.002	18.047	-0.014	-0.014	0.000	0.000	0.000	0.000
45	X	44	GLU	-1	-0.964	-0.988	19.441	-0.307	-0.307	0.000	0.000	0.000	0.000
46	X	45	GLU	-1	-0.857	-0.932	22.199	-0.319	-0.319	0.000	0.000	0.000	0.000
47	X	46	PHE	0	-0.020	-0.008	17.388	-0.021	-0.021	0.000	0.000	0.000	0.000
48	X	47	PRO	0	-0.037	-0.017	21.296	0.044	0.044	0.000	0.000	0.000	0.000
49	X	48	VAL	0	0.019	0.007	23.063	-0.014	-0.014	0.000	0.000	0.000	0.000
50	X	49	GLN	0	-0.047	-0.023	25.510	-0.001	-0.001	0.000	0.000	0.000	0.000
51	X	50	GLY	0	0.027	-0.003	25.675	-0.018	-0.018	0.000	0.000	0.000	0.000
52	X	51	GLU	-1	-0.969	-0.974	23.046	-0.338	-0.338	0.000	0.000	0.000	0.000
53	X	52	VAL	0	-0.006	-0.008	17.907	-0.029	-0.029	0.000	0.000	0.000	0.000
54	X	53	VAL	0	-0.009	0.005	18.288	0.016	0.016	0.000	0.000	0.000	0.000
55	X	54	LYS	1	0.932	0.955	14.374	0.438	0.438	0.000	0.000	0.000	0.000
56	X	55	ILE	0	-0.030	0.004	12.757	0.112	0.112	0.000	0.000	0.000	0.000
57	X	56	ALA	0	0.026	0.019	10.581	-0.185	-0.185	0.000	0.000	0.000	0.000
58	X	57	SER	0	0.042	0.021	9.166	-0.480	-0.480	0.000	0.000	0.000	0.000
59	X	58	LEU	0	-0.015	0.013	10.833	0.280	0.280	0.000	0.000	0.000	0.000
60	X	59	MET	0	-0.006	0.002	12.470	-0.097	-0.097	0.000	0.000	0.000	0.000
61	X	60	GLY	0	0.059	0.023	14.270	0.007	0.007	0.000	0.000	0.000	0.000
62	X	61	PHE	0	-0.024	-0.020	16.378	0.033	0.033	0.000	0.000	0.000	0.000
63	X	62	ILE	0	0.006	0.008	20.030	0.017	0.017	0.000	0.000	0.000	0.000
64	X	63	LYS	1	0.857	0.926	23.333	0.272	0.272	0.000	0.000	0.000	0.000
65	X	64	LEU	0	-0.012	0.016	26.592	0.014	0.014	0.000	0.000	0.000	0.000
66	X	65	LYS	1	0.845	0.897	29.383	0.180	0.180	0.000	0.000	0.000	0.000
67	X	66	LEU	0	0.016	0.006	31.416	-0.009	-0.009	0.000	0.000	0.000	0.000
68	X	67	ASN	0	-0.059	-0.044	29.514	-0.005	-0.005	0.000	0.000	0.000	0.000
69	X	68	ARG	1	0.823	0.901	22.400	0.417	0.417	0.000	0.000	0.000	0.000
70	X	69	TYR	0	-0.081	-0.068	24.173	0.001	0.001	0.000	0.000	0.000	0.000
71	X	70	ALA	0	0.017	0.018	18.944	-0.023	-0.023	0.000	0.000	0.000	0.000
72	X	71	ILE	0	-0.008	-0.014	18.453	0.050	0.050	0.000	0.000	0.000	0.000
73	X	72	ILE	0	0.005	0.003	15.763	-0.113	-0.113	0.000	0.000	0.000	0.000
74	X	73	ALA	0	0.052	0.028	13.257	0.101	0.101	0.000	0.000	0.000	0.000
75	X	74	ASN	0	-0.011	-0.002	14.226	-0.092	-0.092	0.000	0.000	0.000	0.000
76	X	75	THR	0	0.037	-0.012	15.316	-0.051	-0.051	0.000	0.000	0.000	0.000
77	X	76	VAL	0	-0.005	-0.002	11.495	-0.021	-0.021	0.000	0.000	0.000	0.000
78	X	77	GLU	-1	-0.901	-0.955	14.855	-0.184	-0.184	0.000	0.000	0.000	0.000
79	X	78	GLU	-1	-0.818	-0.880	13.900	0.061	0.061	0.000	0.000	0.000	0.000
80	X	79	THR	0	-0.062	-0.049	15.011	0.006	0.006	0.000	0.000	0.000	0.000
81	X	80	GLY	0	0.028	-0.001	15.057	0.014	0.014	0.000	0.000	0.000	0.000
82	X	81	ARG	1	0.830	0.883	12.675	-0.256	-0.256	0.000	0.000	0.000	0.000
83	X	82	PHE	0	0.043	0.029	12.475	-0.006	-0.006	0.000	0.000	0.000	0.000
84	X	83	ASN	0	0.030	0.007	11.873	0.091	0.091	0.000	0.000	0.000	0.000
85	X	84	GLY	0	0.024	0.017	10.233	0.148	0.148	0.000	0.000	0.000	0.000
86	X	85	HIS	1	0.817	0.911	6.061	-1.185	-1.185	0.000	0.000	0.000	0.000
87	X	86	VAL	0	0.054	0.038	8.327	-0.146	-0.146	0.000	0.000	0.000	0.000
88	X	87	PHE	0	-0.024	0.000	9.092	-0.087	-0.087	0.000	0.000	0.000	0.000
89	X	88	TYR	0	0.033	0.011	8.086	0.028	0.028	0.000	0.000	0.000	0.000
90	X	89	ARG	1	0.958	0.997	12.735	0.225	0.225	0.000	0.000	0.000	0.000
91	X	90	VAL	0	-0.009	-0.025	14.195	-0.027	-0.027	0.000	0.000	0.000	0.000
92	X	91	LEU	0	-0.047	-0.005	16.192	0.062	0.062	0.000	0.000	0.000	0.000
93	X	92	GLN	0	0.013	0.028	18.548	0.025	0.025	0.000	0.000	0.000	0.000
94	X	93	HIS	0	-0.026	-0.029	18.220	-0.078	-0.078	0.000	0.000	0.000	0.000
95	X	94	SER	0	-0.024	-0.035	19.739	0.044	0.044	0.000	0.000	0.000	0.000
96	X	95	ILE	0	-0.004	0.003	20.785	-0.044	-0.044	0.000	0.000	0.000	0.000
97	X	96	VAL	0	-0.003	0.004	21.646	0.039	0.039	0.000	0.000	0.000	0.000
98	X	97	SER	0	0.024	0.019	23.857	-0.011	-0.011	0.000	0.000	0.000	0.000
99	X	98	THR	0	0.047	0.014	25.473	-0.002	-0.002	0.000	0.000	0.000	0.000
100	X	99	LYS	1	0.812	0.910	27.434	0.269	0.269	0.000	0.000	0.000	0.000
101	X	100	PHE	0	0.034	0.016	30.847	0.000	0.000	0.000	0.000	0.000	0.000
102	X	101	ASN	0	0.002	-0.004	32.103	-0.004	-0.004	0.000	0.000	0.000	0.000
103	X	102	SER	0	0.024	0.027	33.212	0.012	0.012	0.000	0.000	0.000	0.000
104	X	103	ARG	1	0.910	0.951	35.203	0.152	0.152	0.000	0.000	0.000	0.000
105	X	104	ILE	0	0.020	0.023	32.836	0.002	0.002	0.000	0.000	0.000	0.000
106	X	105	ASP	-1	-0.833	-0.929	36.478	-0.166	-0.166	0.000	0.000	0.000	0.000
107	X	106	SER	0	0.027	-0.012	37.272	-0.006	-0.006	0.000	0.000	0.000	0.000
108	X	107	GLU	-1	-0.826	-0.883	36.211	-0.173	-0.173	0.000	0.000	0.000	0.000
109	X	108	GLU	-1	-0.791	-0.878	31.981	-0.250	-0.250	0.000	0.000	0.000	0.000
110	X	109	ALA	0	-0.004	-0.007	32.734	-0.013	-0.013	0.000	0.000	0.000	0.000
111	X	110	GLU	-1	-0.827	-0.900	33.461	-0.171	-0.171	0.000	0.000	0.000	0.000
112	X	111	TYR	0	0.046	0.023	27.005	-0.008	-0.008	0.000	0.000	0.000	0.000
113	X	112	ILE	0	-0.019	-0.007	27.895	-0.014	-0.014	0.000	0.000	0.000	0.000
114	X	113	LYS	1	0.813	0.896	28.992	0.158	0.158	0.000	0.000	0.000	0.000
115	X	114	LEU	0	-0.019	-0.016	30.515	-0.001	-0.001	0.000	0.000	0.000	0.000
116	X	115	LEU	0	0.021	0.024	22.969	-0.004	-0.004	0.000	0.000	0.000	0.000
117	X	116	GLU	-1	-0.756	-0.854	25.721	-0.328	-0.328	0.000	0.000	0.000	0.000
118	X	117	LEU	0	-0.039	-0.027	26.818	0.001	0.001	0.000	0.000	0.000	0.000
119	X	118	HIS	0	0.003	0.019	23.103	-0.014	-0.014	0.000	0.000	0.000	0.000
120	X	119	LEU	0	-0.020	-0.018	20.508	-0.006	-0.006	0.000	0.000	0.000	0.000
121	X	120	LYS	1	0.846	0.902	23.105	0.250	0.250	0.000	0.000	0.000	0.000
122	X	121	ASN	0	-0.055	-0.009	25.657	0.018	0.018	0.000	0.000	0.000	0.000
123	X	122	SER	0	-0.049	-0.033	22.088	0.025	0.025	0.000	0.000	0.000	0.000
124	X	123	THR	0	-0.038	-0.005	20.628	-0.002	-0.002	0.000	0.000	0.000	0.000
125	X	124	PHE	0	0.035	0.002	16.161	0.005	0.005	0.000	0.000	0.000	0.000
126	X	125	TYR	0	0.004	-0.009	14.213	0.009	0.009	0.000	0.000	0.000	0.000
127	X	126	PHE	0	-0.019	-0.009	7.561	-0.028	-0.028	0.000	0.000	0.000	0.000
128	X	127	SER	0	-0.003	-0.022	7.262	0.227	0.227	0.000	0.000	0.000	0.000
129	X	128	TYR	0	-0.037	-0.035	2.691	-1.152	0.154	0.263	-0.610	-0.960	0.005
130	X	129	THR	0	-0.015	-0.003	2.244	-2.957	-3.200	7.996	-3.487	-4.267	-0.010
131	X	130	TYR	0	0.036	0.031	3.229	0.496	0.210	0.012	0.509	-0.235	0.000
132	X	131	ASP	-1	-0.675	-0.799	6.557	-0.717	-0.717	0.000	0.000	0.000	0.000
133	X	132	LEU	0	0.016	0.002	8.582	0.115	0.115	0.000	0.000	0.000	0.000
134	X	133	THR	0	-0.103	-0.066	11.631	0.057	0.057	0.000	0.000	0.000	0.000
135	X	134	ASN	0	-0.014	-0.028	12.455	0.061	0.061	0.000	0.000	0.000	0.000
136	X	135	SER	0	0.010	0.010	14.088	0.021	0.021	0.000	0.000	0.000	0.000
137	X	136	LEU	0	-0.003	-0.013	13.561	0.025	0.025	0.000	0.000	0.000	0.000
138	X	137	GLN	0	-0.002	0.005	15.437	0.041	0.041	0.000	0.000	0.000	0.000
139	X	138	ARG	1	0.759	0.841	16.217	0.060	0.060	0.000	0.000	0.000	0.000
140	X	139	ASN	0	-0.029	-0.035	10.974	0.003	0.003	0.000	0.000	0.000	0.000
141	X	140	GLU	-1	-0.744	-0.812	12.834	0.640	0.640	0.000	0.000	0.000	0.000
142	X	141	LYS	1	0.907	0.958	15.128	-0.111	-0.111	0.000	0.000	0.000	0.000
143	X	142	VAL	0	-0.046	-0.013	10.746	-0.002	-0.002	0.000	0.000	0.000	0.000
144	X	143	GLY	0	0.093	0.052	12.091	0.005	0.005	0.000	0.000	0.000	0.000
145	X	144	PRO	0	-0.033	-0.022	9.182	0.210	0.210	0.000	0.000	0.000	0.000
146	X	145	ALA	0	-0.034	0.001	5.375	0.319	0.319	0.000	0.000	0.000	0.000
147	X	146	ALA	0	-0.075	-0.029	4.064	-0.582	-0.468	-0.001	-0.027	-0.086	0.000
148	X	147	SER	0	0.006	-0.029	6.227	0.192	0.192	0.000	0.000	0.000	0.000
149	X	148	TRP	0	0.007	-0.023	7.192	0.249	0.249	0.000	0.000	0.000	0.000
150	X	149	LYS	1	0.814	0.899	9.363	0.742	0.742	0.000	0.000	0.000	0.000
151	X	150	THR	0	0.025	0.014	10.496	0.097	0.097	0.000	0.000	0.000	0.000
152	X	151	ALA	0	-0.004	0.012	10.802	0.054	0.054	0.000	0.000	0.000	0.000
153	X	152	ASP	-1	-0.782	-0.858	12.406	-0.101	-0.101	0.000	0.000	0.000	0.000
154	X	153	GLU	-1	-0.818	-0.916	15.892	-0.294	-0.294	0.000	0.000	0.000	0.000
155	X	154	ARG	1	0.740	0.845	17.657	0.094	0.094	0.000	0.000	0.000	0.000
156	X	155	PHE	0	-0.026	-0.038	16.733	0.009	0.009	0.000	0.000	0.000	0.000
157	X	156	PHE	0	0.054	0.047	12.325	-0.045	-0.045	0.000	0.000	0.000	0.000
158	X	157	TRP	0	0.015	-0.031	15.290	-0.003	-0.003	0.000	0.000	0.000	0.000
159	X	158	ASN	0	-0.043	-0.029	12.092	0.106	0.106	0.000	0.000	0.000	0.000
160	X	159	HIS	0	0.046	0.035	15.861	-0.066	-0.066	0.000	0.000	0.000	0.000
161	X	160	TYR	0	0.036	0.013	16.798	-0.018	-0.018	0.000	0.000	0.000	0.000
162	X	161	LEU	0	0.010	0.020	17.230	0.005	0.005	0.000	0.000	0.000	0.000
163	X	162	THR	0	0.005	-0.005	12.966	-0.041	-0.041	0.000	0.000	0.000	0.000
164	X	163	GLU	-1	-0.848	-0.898	16.061	-0.404	-0.404	0.000	0.000	0.000	0.000
165	X	164	ASP	-1	-0.836	-0.918	18.760	-0.456	-0.456	0.000	0.000	0.000	0.000
166	X	165	LEU	0	0.001	0.001	13.024	0.023	0.023	0.000	0.000	0.000	0.000
167	X	166	ARG	1	0.829	0.897	13.977	0.516	0.516	0.000	0.000	0.000	0.000
168	X	167	ASN	0	-0.018	0.000	15.539	0.057	0.057	0.000	0.000	0.000	0.000
169	X	168	PHE	0	-0.001	-0.003	16.708	0.044	0.044	0.000	0.000	0.000	0.000
170	X	169	ALA	0	-0.008	0.000	12.646	0.035	0.035	0.000	0.000	0.000	0.000
171	X	170	HIS	0	-0.109	-0.060	14.623	0.087	0.087	0.000	0.000	0.000	0.000
172	X	171	GLN	0	-0.054	-0.024	17.171	0.041	0.041	0.000	0.000	0.000	0.000
173	X	172	ASP	-1	-0.767	-0.858	15.300	-0.548	-0.548	0.000	0.000	0.000	0.000
174	X	173	PRO	0	0.026	0.006	11.080	-0.126	-0.126	0.000	0.000	0.000	0.000
175	X	174	ARG	1	0.823	0.889	10.316	0.377	0.377	0.000	0.000	0.000	0.000
176	X	175	ILE	0	0.000	-0.015	10.483	-0.351	-0.351	0.000	0.000	0.000	0.000
177	X	176	ASP	-1	-0.755	-0.859	7.288	-1.102	-1.102	0.000	0.000	0.000	0.000
178	X	177	SER	0	-0.036	-0.032	5.933	-0.101	-0.101	0.000	0.000	0.000	0.000
179	X	178	PHE	0	-0.054	-0.029	7.018	-0.558	-0.558	0.000	0.000	0.000	0.000
180	X	179	ILE	0	-0.060	-0.005	8.342	0.300	0.300	0.000	0.000	0.000	0.000
181	X	180	GLN	0	0.049	0.024	5.531	-1.341	-1.341	0.000	0.000	0.000	0.000
182	X	181	PRO	0	-0.018	-0.005	7.541	0.318	0.318	0.000	0.000	0.000	0.000
183	X	182	VAL	0	-0.019	0.000	9.900	-0.058	-0.058	0.000	0.000	0.000	0.000
184	X	183	ILE	0	-0.020	0.007	12.595	0.080	0.080	0.000	0.000	0.000	0.000
185	X	184	TYR	0	-0.006	-0.033	15.420	-0.006	-0.006	0.000	0.000	0.000	0.000
186	X	185	GLY	0	-0.051	-0.020	18.965	0.003	0.003	0.000	0.000	0.000	0.000
187	X	186	TYR	0	0.043	0.017	19.281	-0.008	-0.008	0.000	0.000	0.000	0.000
188	X	187	ALA	0	0.024	0.013	15.138	0.008	0.008	0.000	0.000	0.000	0.000
189	X	188	LYS	1	0.805	0.929	17.243	0.065	0.065	0.000	0.000	0.000	0.000
190	X	189	THR	0	0.040	0.007	16.152	0.017	0.017	0.000	0.000	0.000	0.000
191	X	190	VAL	0	-0.061	-0.023	18.963	-0.022	-0.022	0.000	0.000	0.000	0.000
192	X	191	ASP	-1	-0.866	-0.922	20.403	0.194	0.194	0.000	0.000	0.000	0.000
193	X	192	ALA	0	-0.044	-0.032	23.008	-0.023	-0.023	0.000	0.000	0.000	0.000
194	X	193	VAL	0	-0.014	-0.005	26.032	0.016	0.016	0.000	0.000	0.000	0.000
195	X	194	LEU	0	-0.034	-0.005	28.768	-0.016	-0.016	0.000	0.000	0.000	0.000
196	X	195	ASN	0	-0.019	-0.027	31.004	0.002	0.002	0.000	0.000	0.000	0.000
197	X	196	ALA	0	-0.056	-0.041	31.662	0.005	0.005	0.000	0.000	0.000	0.000
198	X	197	THR	0	0.072	0.060	26.634	0.011	0.011	0.000	0.000	0.000	0.000
199	X	198	PRO	0	-0.042	-0.026	24.046	-0.017	-0.017	0.000	0.000	0.000	0.000
200	X	199	ILE	0	0.018	0.011	23.311	0.013	0.013	0.000	0.000	0.000	0.000
201	X	200	VAL	0	-0.010	0.006	17.721	-0.012	-0.012	0.000	0.000	0.000	0.000
202	X	201	LEU	0	0.007	0.011	20.860	0.005	0.005	0.000	0.000	0.000	0.000
203	X	202	GLY	0	0.035	-0.012	18.497	-0.008	-0.008	0.000	0.000	0.000	0.000
204	X	203	LEU	0	-0.068	-0.007	19.470	0.001	0.001	0.000	0.000	0.000	0.000
205	X	204	ILE	0	0.019	0.012	14.648	-0.026	-0.026	0.000	0.000	0.000	0.000
206	X	205	THR	0	-0.042	-0.020	18.642	0.020	0.020	0.000	0.000	0.000	0.000
207	X	206	ARG	1	0.753	0.890	15.045	0.038	0.038	0.000	0.000	0.000	0.000
208	X	207	ARG	1	0.883	0.930	19.322	0.212	0.212	0.000	0.000	0.000	0.000
209	X	208	SER	0	-0.086	-0.044	20.706	-0.026	-0.026	0.000	0.000	0.000	0.000
210	X	209	ILE	0	-0.005	0.036	18.865	0.010	0.010	0.000	0.000	0.000	0.000
211	X	210	PHE	0	-0.058	-0.021	22.309	0.009	0.009	0.000	0.000	0.000	0.000
212	X	211	ARG	1	0.899	0.895	21.610	0.206	0.206	0.000	0.000	0.000	0.000
213	X	212	ALA	0	-0.037	0.019	25.897	0.003	0.003	0.000	0.000	0.000	0.000
214	X	213	GLY	0	0.083	0.038	27.593	0.013	0.013	0.000	0.000	0.000	0.000
215	X	214	THR	0	-0.040	-0.032	31.416	-0.007	-0.007	0.000	0.000	0.000	0.000
216	X	215	ARG	1	0.838	0.930	34.336	0.090	0.090	0.000	0.000	0.000	0.000
217	X	216	TYR	0	-0.015	-0.006	30.221	-0.004	-0.004	0.000	0.000	0.000	0.000
218	X	217	PHE	0	0.004	-0.009	33.401	0.005	0.005	0.000	0.000	0.000	0.000
219	X	218	ARG	1	0.934	0.987	31.284	0.109	0.109	0.000	0.000	0.000	0.000
220	X	219	ARG	1	0.806	0.903	32.529	0.076	0.076	0.000	0.000	0.000	0.000
221	X	220	GLY	0	0.057	0.029	34.476	0.001	0.001	0.000	0.000	0.000	0.000
222	X	221	VAL	0	-0.027	0.006	32.514	-0.007	-0.007	0.000	0.000	0.000	0.000
223	X	222	ASP	-1	-0.808	-0.902	30.852	-0.104	-0.104	0.000	0.000	0.000	0.000
224	X	223	LYS	1	0.834	0.884	34.241	0.066	0.066	0.000	0.000	0.000	0.000
225	X	224	ASP	-1	-0.889	-0.942	30.962	-0.082	-0.082	0.000	0.000	0.000	0.000
226	X	225	GLY	0	0.013	0.013	31.386	0.003	0.003	0.000	0.000	0.000	0.000
227	X	226	ASN	0	-0.031	-0.031	27.295	0.000	0.000	0.000	0.000	0.000	0.000
228	X	227	VAL	0	0.001	-0.012	28.682	0.001	0.001	0.000	0.000	0.000	0.000
229	X	228	GLY	0	0.044	0.024	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
230	X	229	ASN	0	-0.034	-0.021	26.735	-0.003	-0.003	0.000	0.000	0.000	0.000
231	X	230	PHE	0	0.027	0.001	23.825	0.013	0.013	0.000	0.000	0.000	0.000
232	X	231	ASN	0	0.000	-0.008	23.498	-0.017	-0.017	0.000	0.000	0.000	0.000
233	X	232	GLU	-1	-0.676	-0.776	19.625	-0.040	-0.040	0.000	0.000	0.000	0.000
234	X	233	THR	0	-0.038	-0.048	21.614	-0.023	-0.023	0.000	0.000	0.000	0.000
235	X	234	GLU	-1	-0.717	-0.830	17.469	0.082	0.082	0.000	0.000	0.000	0.000
236	X	235	GLN	0	0.022	0.010	20.429	-0.016	-0.016	0.000	0.000	0.000	0.000
237	X	236	ILE	0	-0.019	-0.007	15.792	0.010	0.010	0.000	0.000	0.000	0.000
238	X	237	LEU	0	0.049	0.027	19.860	-0.017	-0.017	0.000	0.000	0.000	0.000
239	X	238	LEU	0	-0.048	-0.022	16.511	0.033	0.033	0.000	0.000	0.000	0.000
240	X	239	ALA	0	0.012	-0.005	20.101	-0.024	-0.024	0.000	0.000	0.000	0.000
241	X	240	GLU	-1	-0.868	-0.930	21.545	0.327	0.327	0.000	0.000	0.000	0.000
242	X	241	ASN	0	-0.009	0.001	24.691	-0.029	-0.029	0.000	0.000	0.000	0.000
243	X	242	PRO	0	-0.013	-0.006	27.734	0.009	0.009	0.000	0.000	0.000	0.000
244	X	243	GLU	-1	-0.980	-0.972	30.372	0.167	0.167	0.000	0.000	0.000	0.000
245	X	244	SER	0	-0.022	-0.027	28.681	0.010	0.010	0.000	0.000	0.000	0.000
246	X	245	GLU	-1	-0.962	-0.980	25.798	0.262	0.262	0.000	0.000	0.000	0.000
247	X	246	LYS	1	0.839	0.931	23.572	-0.262	-0.262	0.000	0.000	0.000	0.000
248	X	247	ILE	0	0.019	0.010	18.518	-0.016	-0.016	0.000	0.000	0.000	0.000
249	X	248	HIS	0	-0.021	-0.026	20.629	0.031	0.031	0.000	0.000	0.000	0.000
250	X	249	VAL	0	-0.046	-0.037	16.166	0.005	0.005	0.000	0.000	0.000	0.000
251	X	250	PHE	0	0.023	0.017	19.545	0.001	0.001	0.000	0.000	0.000	0.000
252	X	251	SER	0	-0.089	-0.073	18.612	-0.007	-0.007	0.000	0.000	0.000	0.000
253	X	252	PHE	0	0.108	0.068	20.752	-0.009	-0.009	0.000	0.000	0.000	0.000
254	X	253	LEU	0	-0.071	-0.036	20.318	-0.019	-0.019	0.000	0.000	0.000	0.000
255	X	254	GLN	0	0.016	-0.004	23.414	-0.006	-0.006	0.000	0.000	0.000	0.000
256	X	255	THR	0	0.031	0.018	24.767	-0.011	-0.011	0.000	0.000	0.000	0.000
257	X	256	ARG	1	0.860	0.932	26.450	0.076	0.076	0.000	0.000	0.000	0.000
258	X	257	GLY	0	0.048	-0.008	27.954	-0.013	-0.013	0.000	0.000	0.000	0.000
259	X	258	SER	0	-0.047	-0.026	30.170	0.007	0.007	0.000	0.000	0.000	0.000
260	X	259	VAL	0	0.029	0.016	33.085	0.002	0.002	0.000	0.000	0.000	0.000
261	X	260	PRO	0	0.002	0.033	33.842	-0.006	-0.006	0.000	0.000	0.000	0.000
262	X	261	ILE	0	0.025	0.029	35.623	0.006	0.006	0.000	0.000	0.000	0.000
263	X	262	TYR	0	0.039	0.006	37.620	-0.008	-0.008	0.000	0.000	0.000	0.000
264	X	263	TRP	0	0.042	0.023	34.904	0.004	0.004	0.000	0.000	0.000	0.000
265	X	264	ALA	0	-0.034	-0.007	38.111	-0.002	-0.002	0.000	0.000	0.000	0.000
266	X	265	GLU	-1	-0.793	-0.892	39.767	-0.066	-0.066	0.000	0.000	0.000	0.000
267	X	266	ILE	0	-0.005	-0.003	43.042	-0.004	-0.004	0.000	0.000	0.000	0.000
268	X	267	ASN	0	-0.030	-0.018	41.760	0.001	0.001	0.000	0.000	0.000	0.000
269	X	268	ASN	0	-0.042	-0.025	44.892	-0.005	-0.005	0.000	0.000	0.000	0.000
270	X	269	LEU	0	0.037	0.026	48.478	0.001	0.001	0.000	0.000	0.000	0.000
271	X	270	LYS	1	0.911	0.982	50.657	0.049	0.049	0.000	0.000	0.000	0.000
272	X	271	TYR	0	0.049	-0.017	53.353	-0.001	-0.001	0.000	0.000	0.000	0.000
273	X	272	LYS	1	0.956	0.981	52.142	0.033	0.033	0.000	0.000	0.000	0.000
274	X	273	PRO	0	0.015	0.029	48.101	0.002	0.002	0.000	0.000	0.000	0.000
275	X	274	ASN	0	0.026	-0.003	49.461	0.001	0.001	0.000	0.000	0.000	0.000
276	X	275	LEU	0	0.046	0.018	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
277	X	276	VAL	0	-0.008	0.011	47.359	0.003	0.003	0.000	0.000	0.000	0.000
278	X	277	LEU	0	-0.012	-0.018	45.060	-0.004	-0.004	0.000	0.000	0.000	0.000
279	X	278	GLY	0	0.002	0.006	46.386	0.003	0.003	0.000	0.000	0.000	0.000
280	X	279	GLU	-1	-0.901	-0.955	44.377	-0.036	-0.036	0.000	0.000	0.000	0.000
281	X	280	ASN	0	-0.014	-0.014	41.975	0.000	0.000	0.000	0.000	0.000	0.000
282	X	281	SER	0	0.026	0.010	40.935	-0.003	-0.003	0.000	0.000	0.000	0.000
283	X	282	LEU	0	0.073	0.047	40.842	0.000	0.000	0.000	0.000	0.000	0.000
284	X	283	ASP	-1	-0.780	-0.891	39.491	-0.044	-0.044	0.000	0.000	0.000	0.000
285	X	284	ALA	0	-0.030	-0.020	36.738	0.000	0.000	0.000	0.000	0.000	0.000
286	X	285	THR	0	-0.013	-0.028	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
287	X	286	LYS	1	0.854	0.920	36.112	0.013	0.013	0.000	0.000	0.000	0.000
288	X	287	LYS	1	0.873	0.947	33.389	0.051	0.051	0.000	0.000	0.000	0.000
289	X	288	HIS	0	0.017	0.008	29.235	0.003	0.003	0.000	0.000	0.000	0.000
290	X	289	PHE	0	0.014	-0.031	31.382	0.001	0.001	0.000	0.000	0.000	0.000
291	X	290	ASP	-1	-0.809	-0.873	32.410	-0.005	-0.005	0.000	0.000	0.000	0.000
292	X	291	GLN	0	0.057	0.040	26.827	0.007	0.007	0.000	0.000	0.000	0.000
293	X	292	GLN	0	-0.056	-0.043	26.856	0.008	0.008	0.000	0.000	0.000	0.000
294	X	293	LYS	1	0.829	0.903	28.327	0.006	0.006	0.000	0.000	0.000	0.000
295	X	294	GLU	-1	-0.983	-0.979	25.957	0.009	0.009	0.000	0.000	0.000	0.000
296	X	295	LEU	0	-0.084	-0.034	22.184	0.009	0.009	0.000	0.000	0.000	0.000
297	X	296	TYR	0	-0.067	-0.070	22.575	0.001	0.001	0.000	0.000	0.000	0.000
298	X	297	GLY	0	0.068	0.055	26.370	0.009	0.009	0.000	0.000	0.000	0.000
299	X	298	ASP	-1	-0.809	-0.877	29.646	0.027	0.027	0.000	0.000	0.000	0.000
300	X	299	ASN	0	-0.046	-0.025	29.674	-0.008	-0.008	0.000	0.000	0.000	0.000
301	X	300	TYR	0	0.028	0.004	32.828	-0.004	-0.004	0.000	0.000	0.000	0.000
302	X	301	LEU	0	-0.025	-0.016	34.044	-0.004	-0.004	0.000	0.000	0.000	0.000
303	X	302	VAL	0	0.014	0.011	35.294	0.002	0.002	0.000	0.000	0.000	0.000
304	X	303	ASN	0	-0.021	-0.030	36.626	-0.010	-0.010	0.000	0.000	0.000	0.000
305	X	304	LEU	0	-0.009	-0.005	37.571	0.004	0.004	0.000	0.000	0.000	0.000
306	X	305	VAL	0	0.010	0.002	40.903	-0.004	-0.004	0.000	0.000	0.000	0.000
307	X	306	ASN	0	-0.072	-0.053	43.286	-0.002	-0.002	0.000	0.000	0.000	0.000
308	X	307	GLN	0	-0.017	-0.001	45.854	-0.002	-0.002	0.000	0.000	0.000	0.000
309	X	308	LYS	1	0.960	0.959	49.169	0.016	0.016	0.000	0.000	0.000	0.000
310	X	309	GLY	0	0.057	0.035	52.608	0.001	0.001	0.000	0.000	0.000	0.000
311	X	310	HIS	0	-0.090	-0.036	48.102	-0.002	-0.002	0.000	0.000	0.000	0.000
312	X	311	GLU	-1	-0.808	-0.905	49.537	-0.026	-0.026	0.000	0.000	0.000	0.000
313	X	312	LEU	0	-0.018	-0.012	44.860	-0.003	-0.003	0.000	0.000	0.000	0.000
314	X	313	PRO	0	0.014	0.009	45.892	0.002	0.002	0.000	0.000	0.000	0.000
315	X	314	VAL	0	-0.002	-0.012	40.164	0.001	0.001	0.000	0.000	0.000	0.000
316	X	315	LYS	1	0.809	0.895	40.663	0.037	0.037	0.000	0.000	0.000	0.000
317	X	316	GLU	-1	-0.869	-0.926	43.955	-0.023	-0.023	0.000	0.000	0.000	0.000
318	X	317	GLY	0	0.008	0.005	44.770	0.002	0.002	0.000	0.000	0.000	0.000
319	X	318	TYR	0	-0.008	-0.015	35.813	0.001	0.001	0.000	0.000	0.000	0.000
320	X	319	GLU	-1	-0.773	-0.860	42.005	-0.012	-0.012	0.000	0.000	0.000	0.000
321	X	320	SER	0	-0.040	-0.016	44.091	0.002	0.002	0.000	0.000	0.000	0.000
322	X	321	VAL	0	0.002	-0.012	41.224	0.002	0.002	0.000	0.000	0.000	0.000
323	X	322	VAL	0	-0.020	-0.018	39.308	0.002	0.002	0.000	0.000	0.000	0.000
324	X	323	HIS	0	-0.069	-0.037	42.025	0.004	0.004	0.000	0.000	0.000	0.000
325	X	324	ALA	0	-0.050	-0.021	45.465	0.002	0.002	0.000	0.000	0.000	0.000
326	X	325	LEU	0	-0.069	-0.036	39.656	0.001	0.001	0.000	0.000	0.000	0.000
327	X	326	ASN	0	-0.051	-0.014	43.343	0.003	0.003	0.000	0.000	0.000	0.000
328	X	327	ASP	-1	-0.769	-0.869	37.889	0.010	0.010	0.000	0.000	0.000	0.000
329	X	328	PRO	0	0.014	0.006	40.309	0.000	0.000	0.000	0.000	0.000	0.000
330	X	329	LYS	1	0.825	0.898	35.071	-0.039	-0.039	0.000	0.000	0.000	0.000
331	X	330	ILE	0	-0.039	-0.003	34.572	-0.002	-0.002	0.000	0.000	0.000	0.000
332	X	331	HIS	1	0.838	0.908	36.161	-0.022	-0.022	0.000	0.000	0.000	0.000
333	X	332	TYR	0	-0.025	-0.024	38.049	-0.004	-0.004	0.000	0.000	0.000	0.000
334	X	333	VAL	0	-0.009	-0.003	39.748	0.003	0.003	0.000	0.000	0.000	0.000
335	X	334	TYR	0	0.000	0.005	40.637	-0.003	-0.003	0.000	0.000	0.000	0.000
336	X	335	PHE	0	0.023	-0.004	41.012	0.002	0.002	0.000	0.000	0.000	0.000
337	X	336	ASP	-1	-0.804	-0.873	42.981	-0.017	-0.017	0.000	0.000	0.000	0.000
338	X	337	PHE	0	-0.008	0.008	37.929	0.003	0.003	0.000	0.000	0.000	0.000
339	X	338	HIS	0	-0.043	-0.041	43.129	-0.006	-0.006	0.000	0.000	0.000	0.000
340	X	339	HIS	0	0.008	0.012	45.080	0.003	0.003	0.000	0.000	0.000	0.000
341	X	340	GLU	-1	-0.784	-0.931	46.655	-0.007	-0.007	0.000	0.000	0.000	0.000
342	X	341	CYS	0	-0.012	-0.045	42.101	0.002	0.002	0.000	0.000	0.000	0.000
343	X	342	ARG	1	0.941	0.984	39.335	0.007	0.007	0.000	0.000	0.000	0.000
344	X	343	LYS	1	0.935	0.981	43.553	0.003	0.003	0.000	0.000	0.000	0.000
345	X	344	MET	0	0.024	0.025	45.297	0.003	0.003	0.000	0.000	0.000	0.000
346	X	345	GLN	0	0.033	0.027	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
347	X	346	TRP	0	0.044	0.011	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
348	X	347	HIS	0	0.011	0.012	41.330	0.003	0.003	0.000	0.000	0.000	0.000
349	X	348	ARG	1	0.855	0.924	43.389	0.010	0.010	0.000	0.000	0.000	0.000
350	X	349	VAL	0	0.013	0.020	36.585	0.000	0.000	0.000	0.000	0.000	0.000
351	X	350	LYS	1	0.999	0.999	37.089	-0.028	-0.028	0.000	0.000	0.000	0.000
352	X	351	LEU	0	-0.021	0.003	40.588	0.002	0.002	0.000	0.000	0.000	0.000
353	X	352	LEU	0	-0.038	-0.011	37.373	0.000	0.000	0.000	0.000	0.000	0.000
354	X	353	ILE	0	0.024	0.002	35.485	0.000	0.000	0.000	0.000	0.000	0.000
355	X	354	ASP	-1	-0.855	-0.918	38.643	0.029	0.029	0.000	0.000	0.000	0.000
356	X	355	HIS	0	-0.056	-0.028	41.825	0.003	0.003	0.000	0.000	0.000	0.000
357	X	356	LEU	0	0.000	-0.019	35.498	0.000	0.000	0.000	0.000	0.000	0.000
358	X	357	GLU	-1	-0.860	-0.925	38.564	0.050	0.050	0.000	0.000	0.000	0.000
359	X	358	LYS	1	0.819	0.912	39.479	-0.017	-0.017	0.000	0.000	0.000	0.000
360	X	359	LEU	0	-0.114	-0.052	39.879	-0.001	-0.001	0.000	0.000	0.000	0.000
361	X	360	GLY	0	0.008	0.004	38.789	0.000	0.000	0.000	0.000	0.000	0.000
362	X	361	LEU	0	-0.078	-0.016	32.139	0.004	0.004	0.000	0.000	0.000	0.000
363	X	362	SER	0	0.086	0.027	33.677	0.000	0.000	0.000	0.000	0.000	0.000
364	X	363	ASN	0	-0.004	-0.012	32.283	0.007	0.007	0.000	0.000	0.000	0.000
365	X	364	GLU	-1	-0.865	-0.956	31.116	0.103	0.103	0.000	0.000	0.000	0.000
366	X	365	ASP	-1	-0.843	-0.877	29.038	0.092	0.092	0.000	0.000	0.000	0.000
367	X	366	PHE	0	-0.010	-0.002	25.044	-0.009	-0.009	0.000	0.000	0.000	0.000
368	X	367	PHE	0	0.005	-0.003	17.729	0.008	0.008	0.000	0.000	0.000	0.000
369	X	368	HIS	0	0.051	0.034	22.254	0.012	0.012	0.000	0.000	0.000	0.000
370	X	369	LYS	1	0.801	0.892	13.806	-0.593	-0.593	0.000	0.000	0.000	0.000
371	X	370	VAL	0	0.019	0.016	20.902	-0.009	-0.009	0.000	0.000	0.000	0.000
372	X	371	ILE	0	-0.043	-0.014	15.387	0.044	0.044	0.000	0.000	0.000	0.000
373	X	372	ASP	-1	-0.727	-0.878	15.789	0.749	0.749	0.000	0.000	0.000	0.000
374	X	373	SER	0	0.023	0.014	16.682	0.019	0.019	0.000	0.000	0.000	0.000
375	X	374	ASN	0	-0.152	-0.082	13.034	0.071	0.071	0.000	0.000	0.000	0.000
376	X	375	GLY	0	-0.002	0.007	12.012	0.180	0.180	0.000	0.000	0.000	0.000
377	X	376	ASN	0	-0.096	-0.056	11.916	0.193	0.193	0.000	0.000	0.000	0.000
378	X	377	THR	0	-0.045	-0.058	13.984	-0.064	-0.064	0.000	0.000	0.000	0.000
379	X	378	VAL	0	-0.049	-0.017	16.979	0.012	0.012	0.000	0.000	0.000	0.000
380	X	379	GLU	-1	-0.873	-0.935	20.300	0.253	0.253	0.000	0.000	0.000	0.000
381	X	380	ILE	0	-0.004	0.002	19.450	0.015	0.015	0.000	0.000	0.000	0.000
382	X	381	VAL	0	-0.029	-0.014	22.742	-0.015	-0.015	0.000	0.000	0.000	0.000
383	X	382	ASN	0	-0.049	-0.033	24.458	-0.022	-0.022	0.000	0.000	0.000	0.000
384	X	383	GLU	-1	-0.918	-0.952	22.416	0.195	0.195	0.000	0.000	0.000	0.000
385	X	384	GLN	0	-0.011	0.008	23.966	-0.002	-0.002	0.000	0.000	0.000	0.000
386	X	385	HIS	0	-0.043	-0.032	25.580	-0.013	-0.013	0.000	0.000	0.000	0.000
387	X	386	SER	0	-0.056	-0.064	28.158	-0.013	-0.013	0.000	0.000	0.000	0.000
388	X	387	VAL	0	0.017	0.023	26.475	0.002	0.002	0.000	0.000	0.000	0.000
389	X	388	VAL	0	0.007	0.014	29.059	-0.004	-0.004	0.000	0.000	0.000	0.000
390	X	389	ARG	1	0.871	0.941	29.782	0.043	0.043	0.000	0.000	0.000	0.000
391	X	390	THR	0	-0.004	-0.004	30.884	-0.002	-0.002	0.000	0.000	0.000	0.000
392	X	391	ASN	0	-0.010	-0.023	32.140	-0.007	-0.007	0.000	0.000	0.000	0.000
393	X	392	CYS	0	-0.073	-0.031	30.085	0.002	0.002	0.000	0.000	0.000	0.000
394	X	393	MET	0	-0.097	-0.034	32.981	-0.005	-0.005	0.000	0.000	0.000	0.000
395	X	394	ASP	-1	-0.786	-0.876	36.216	-0.038	-0.038	0.000	0.000	0.000	0.000
396	X	395	CYS	0	-0.013	-0.015	36.033	-0.003	-0.003	0.000	0.000	0.000	0.000
397	X	396	LEU	0	0.069	0.040	29.531	0.006	0.006	0.000	0.000	0.000	0.000
398	X	397	ASP	-1	-0.857	-0.922	33.122	-0.052	-0.052	0.000	0.000	0.000	0.000
399	X	398	ARG	1	0.828	0.910	35.583	0.036	0.036	0.000	0.000	0.000	0.000
400	X	399	THR	0	0.026	0.001	32.552	0.005	0.005	0.000	0.000	0.000	0.000
401	X	400	ASN	0	0.054	0.032	29.034	0.002	0.002	0.000	0.000	0.000	0.000
402	X	401	VAL	0	-0.044	-0.018	31.577	0.008	0.008	0.000	0.000	0.000	0.000
403	X	402	VAL	0	-0.008	-0.013	33.727	0.006	0.006	0.000	0.000	0.000	0.000
404	X	403	GLN	0	0.013	0.011	27.374	-0.001	-0.001	0.000	0.000	0.000	0.000
405	X	404	SER	0	0.016	0.027	29.555	0.010	0.010	0.000	0.000	0.000	0.000
406	X	405	VAL	0	0.010	-0.005	30.599	0.008	0.008	0.000	0.000	0.000	0.000
407	X	406	LEU	0	-0.009	-0.004	30.752	0.006	0.006	0.000	0.000	0.000	0.000
408	X	407	ALA	0	0.010	-0.007	27.154	0.008	0.008	0.000	0.000	0.000	0.000
409	X	408	GLN	0	-0.081	-0.044	29.003	0.003	0.003	0.000	0.000	0.000	0.000
410	X	409	TRP	0	-0.040	-0.010	31.312	0.007	0.007	0.000	0.000	0.000	0.000
411	X	410	VAL	0	0.020	0.013	27.617	0.004	0.004	0.000	0.000	0.000	0.000
412	X	411	LEU	0	-0.007	0.001	25.803	0.008	0.008	0.000	0.000	0.000	0.000
413	X	412	GLN	0	-0.018	-0.013	28.849	0.009	0.009	0.000	0.000	0.000	0.000
414	X	413	LYS	1	0.843	0.930	30.994	-0.086	-0.086	0.000	0.000	0.000	0.000
415	X	414	GLU	-1	-0.871	-0.939	24.856	0.143	0.143	0.000	0.000	0.000	0.000
416	X	415	PHE	0	0.007	-0.016	26.759	0.011	0.011	0.000	0.000	0.000	0.000
417	X	416	GLU	-1	-0.830	-0.907	29.700	0.095	0.095	0.000	0.000	0.000	0.000
418	X	417	SER	0	-0.073	-0.035	28.380	0.009	0.009	0.000	0.000	0.000	0.000
419	X	418	ALA	0	-0.039	-0.016	26.783	0.008	0.008	0.000	0.000	0.000	0.000
420	X	419	ASP	-1	-0.905	-0.952	28.900	0.148	0.148	0.000	0.000	0.000	0.000
421	X	420	VAL	0	-0.021	-0.002	27.992	-0.003	-0.003	0.000	0.000	0.000	0.000
422	X	421	VAL	0	-0.073	-0.043	31.436	-0.010	-0.010	0.000	0.000	0.000	0.000
423	X	422	ALA	0	0.032	0.023	34.505	0.003	0.003	0.000	0.000	0.000	0.000
424	X	423	THR	0	0.032	0.018	37.323	-0.003	-0.003	0.000	0.000	0.000	0.000
425	X	424	GLY	0	-0.048	-0.014	38.196	-0.004	-0.004	0.000	0.000	0.000	0.000
426	X	425	SER	0	-0.080	-0.045	37.156	-0.004	-0.004	0.000	0.000	0.000	0.000
427	X	426	THR	0	0.024	-0.004	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
428	X	427	TRP	0	0.010	0.020	30.836	-0.002	-0.002	0.000	0.000	0.000	0.000
429	X	428	GLU	-1	-0.887	-0.948	33.985	0.048	0.048	0.000	0.000	0.000	0.000
430	X	429	ASP	-1	-0.929	-0.960	35.544	0.044	0.044	0.000	0.000	0.000	0.000
431	X	430	ASN	0	-0.043	-0.015	33.633	-0.005	-0.005	0.000	0.000	0.000	0.000
432	X	431	ALA	0	0.051	0.010	34.443	-0.001	-0.001	0.000	0.000	0.000	0.000
433	X	432	PRO	0	0.028	0.008	32.629	-0.005	-0.005	0.000	0.000	0.000	0.000
434	X	433	LEU	0	0.048	0.048	28.016	-0.005	-0.005	0.000	0.000	0.000	0.000
435	X	434	LEU	0	0.033	0.023	30.133	-0.004	-0.004	0.000	0.000	0.000	0.000
436	X	435	THR	0	-0.048	-0.030	32.005	-0.010	-0.010	0.000	0.000	0.000	0.000
437	X	436	SER	0	-0.026	-0.016	27.046	-0.009	-0.009	0.000	0.000	0.000	0.000
438	X	437	TYR	0	0.007	-0.002	27.367	-0.008	-0.008	0.000	0.000	0.000	0.000
439	X	438	GLN	0	-0.029	-0.034	28.266	-0.012	-0.012	0.000	0.000	0.000	0.000
440	X	439	ASN	0	-0.054	-0.035	28.540	-0.016	-0.016	0.000	0.000	0.000	0.000
441	X	440	LEU	0	0.023	0.038	21.733	-0.015	-0.015	0.000	0.000	0.000	0.000
442	X	441	TRP	0	0.056	0.001	25.522	-0.024	-0.024	0.000	0.000	0.000	0.000
443	X	442	ALA	0	-0.060	-0.024	27.501	-0.010	-0.010	0.000	0.000	0.000	0.000
444	X	443	ASP	-1	-0.766	-0.891	24.807	-0.098	-0.098	0.000	0.000	0.000	0.000
445	X	444	ASN	0	0.018	0.044	23.641	-0.026	-0.026	0.000	0.000	0.000	0.000
446	X	445	ALA	0	-0.025	-0.020	25.360	-0.013	-0.013	0.000	0.000	0.000	0.000
447	X	446	ASP	-1	-0.893	-0.945	28.284	-0.089	-0.089	0.000	0.000	0.000	0.000
448	X	447	ALA	0	-0.020	0.000	23.553	-0.013	-0.013	0.000	0.000	0.000	0.000
449	X	448	VAL	0	-0.067	-0.049	24.020	-0.019	-0.019	0.000	0.000	0.000	0.000
450	X	449	SER	0	-0.057	-0.036	26.384	-0.004	-0.004	0.000	0.000	0.000	0.000
451	X	450	VAL	0	0.046	0.037	25.738	0.001	0.001	0.000	0.000	0.000	0.000
452	X	451	ALA	0	-0.094	-0.047	28.255	-0.014	-0.014	0.000	0.000	0.000	0.000
453	X	452	TYR	0	-0.071	-0.041	29.929	0.000	0.000	0.000	0.000	0.000	0.000
454	X	453	SER	0	0.037	0.031	33.608	0.001	0.001	0.000	0.000	0.000	0.000
455	X	454	GLY	0	-0.002	0.007	36.161	0.000	0.000	0.000	0.000	0.000	0.000
456	X	455	THR	0	-0.028	-0.019	39.147	0.003	0.003	0.000	0.000	0.000	0.000
457	X	456	GLY	0	0.018	0.009	41.202	-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)