FMO DATABASE

FMODB ID: ZNN6N

Calculation Name: 3LKD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LKD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M500

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	471
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9183031.525234
FMO2-HF: Nuclear repulsion	8995490.692065
FMO2-HF: Total energy	-187540.833169
FMO2-MP2: Total energy	-188088.896379

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-12.128	-7.196	2.223	-3.045	-4.111	-0.013

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	SER	0	0.114	0.059	3.651	-2.881	-0.278	-0.019	-1.456	-1.129	0.007
4	A	9	GLN	0	0.003	-0.005	5.806	0.252	0.252	0.000	0.000	0.000	0.000
5	A	10	SER	0	-0.043	-0.022	2.369	-5.016	-3.225	2.243	-1.501	-2.533	-0.020
6	A	11	LEU	0	0.062	0.040	3.822	0.089	0.385	0.000	-0.047	-0.249	0.000
7	A	12	TYR	0	0.009	-0.004	5.146	0.670	0.741	-0.001	-0.002	-0.068	0.000
8	A	13	GLN	0	-0.054	-0.025	7.475	0.239	0.239	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.018	0.014	6.658	0.199	0.199	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.069	0.036	8.511	0.205	0.205	0.000	0.000	0.000	0.000
11	A	16	TRP	0	0.014	0.024	10.756	0.142	0.142	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.027	0.001	11.485	0.105	0.105	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.004	0.003	12.523	0.070	0.070	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.043	0.019	14.226	0.035	0.035	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.815	-0.897	16.446	-0.150	-0.150	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.093	-0.048	18.676	0.038	0.038	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.004	-0.026	20.429	0.023	0.023	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.803	0.889	16.079	0.245	0.245	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.082	-0.041	22.535	0.019	0.019	0.000	0.000	0.000	0.000
20	A	25	LYS	1	0.788	0.903	25.257	0.158	0.158	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.066	0.000	25.379	0.003	0.003	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.831	-0.915	25.288	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.034	-0.013	22.146	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.057	-0.039	23.460	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	30	ASP	-1	-0.746	-0.852	26.052	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	31	TYR	0	-0.016	-0.007	19.119	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.889	0.951	20.993	0.110	0.110	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.041	0.011	20.786	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.039	-0.028	21.769	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.013	0.006	14.447	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.021	-0.013	16.430	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.094	0.055	17.950	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	38	MET	0	-0.020	-0.016	18.287	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.030	-0.016	12.456	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	40	PHE	0	-0.002	0.001	14.832	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.008	-0.011	17.153	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.779	0.891	11.009	0.752	0.752	0.000	0.000	0.000	0.000
38	A	43	TYR	0	0.012	0.003	12.456	0.009	0.009	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.017	-0.002	14.889	0.004	0.004	0.000	0.000	0.000	0.000
40	A	45	SER	0	0.058	0.031	17.979	0.035	0.035	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.830	-0.914	12.861	-0.649	-0.649	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.894	0.941	15.799	0.423	0.423	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.008	0.020	16.645	0.029	0.029	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.008	0.000	18.145	0.024	0.024	0.000	0.000	0.000	0.000
45	A	50	PHE	0	0.006	-0.013	12.353	0.006	0.006	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.063	0.044	17.772	0.017	0.017	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.010	0.015	20.486	0.028	0.028	0.000	0.000	0.000	0.000
48	A	53	ALA	0	-0.022	-0.019	20.070	0.020	0.020	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.941	-0.975	18.400	-0.384	-0.384	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.063	-0.034	21.765	0.026	0.026	0.000	0.000	0.000	0.000
51	A	56	MET	0	-0.098	-0.044	25.153	0.023	0.023	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.991	-0.985	24.722	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.844	-0.900	23.971	-0.185	-0.185	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.950	-0.967	18.862	-0.305	-0.305	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.012	-0.009	17.880	0.004	0.004	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.958	-0.971	12.207	-0.487	-0.487	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.071	-0.040	13.737	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.037	0.012	13.199	0.029	0.029	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.917	-0.961	16.798	-0.343	-0.343	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.901	-0.947	19.322	-0.287	-0.287	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.017	0.018	18.661	0.022	0.022	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.052	-0.024	20.623	0.021	0.021	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.035	-0.016	22.532	0.022	0.022	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.019	-0.009	23.714	0.019	0.019	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.023	-0.040	23.967	0.016	0.016	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.795	0.873	25.278	0.239	0.239	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.805	0.893	28.492	0.201	0.201	0.000	0.000	0.000	0.000
68	A	73	TYR	0	-0.021	-0.031	27.946	0.014	0.014	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.009	0.011	29.456	0.010	0.010	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.981	-0.995	31.381	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.932	-0.943	34.096	-0.119	-0.119	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.979	-0.990	36.030	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-1.030	-1.012	38.037	-0.111	-0.111	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.002	-0.022	33.024	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	HIS	0	-0.102	-0.053	33.441	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.920	-0.984	33.149	-0.128	-0.128	0.000	0.000	0.000	0.000
77	A	82	ASP	-1	-0.916	-0.944	33.876	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.037	-0.018	27.160	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.001	-0.010	29.217	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.013	0.020	30.271	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.048	0.023	27.114	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.047	-0.020	24.337	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.037	-0.040	26.356	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.959	-0.975	28.773	-0.163	-0.163	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-1.003	-0.981	22.430	-0.293	-0.293	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.095	-0.032	21.083	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.025	-0.008	24.648	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	93	TYR	0	-0.025	-0.052	20.151	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	94	ALA	0	0.037	0.025	26.074	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.015	-0.013	22.105	0.005	0.005	0.000	0.000	0.000	0.000
91	A	96	HIS	0	-0.020	-0.010	26.239	0.006	0.006	0.000	0.000	0.000	0.000
92	A	97	PRO	0	0.090	0.041	25.700	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.885	-0.941	25.249	-0.211	-0.211	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.080	-0.038	25.975	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	THR	0	0.028	0.030	21.058	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	101	PHE	0	0.025	-0.021	15.590	0.004	0.004	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.033	0.005	17.959	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.073	0.056	19.289	0.011	0.011	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.039	-0.016	22.090	0.018	0.018	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.005	-0.011	17.537	0.015	0.015	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.800	-0.883	20.770	-0.244	-0.244	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.891	0.937	22.923	0.206	0.206	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.096	-0.055	22.079	0.017	0.017	0.000	0.000	0.000	0.000
104	A	109	ASN	0	-0.075	-0.049	19.652	0.018	0.018	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.918	-0.933	24.047	-0.192	-0.192	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.125	-0.056	27.007	0.015	0.015	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.050	-0.042	28.341	0.011	0.011	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.018	0.018	25.124	0.003	0.003	0.000	0.000	0.000	0.000
109	A	114	GLN	0	0.005	0.007	27.717	0.014	0.014	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.029	-0.013	26.707	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.784	-0.876	28.539	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.799	-0.879	27.881	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.006	0.007	22.165	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	119	ALA	0	-0.032	-0.005	26.006	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.000	0.001	28.607	0.009	0.009	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.077	0.040	25.757	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.046	-0.046	22.225	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.846	0.902	26.407	0.157	0.157	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.799	-0.873	27.573	-0.188	-0.188	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.011	0.015	23.431	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.909	-0.959	26.909	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	127	GLN	0	-0.079	-0.050	29.231	0.012	0.012	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.057	-0.038	28.455	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	ASP	-1	-0.816	-0.909	29.436	-0.168	-0.168	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.939	-0.953	30.726	-0.131	-0.131	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.044	-0.020	25.707	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.091	-0.081	23.483	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.892	-0.935	27.725	-0.137	-0.137	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.069	-0.049	30.542	0.002	0.002	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	0.020	23.887	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	136	PHE	0	-0.051	-0.046	21.576	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.821	-0.892	26.457	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.883	-0.915	26.480	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	139	ILE	0	-0.080	-0.030	22.867	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.795	-0.900	26.961	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.001	0.000	25.063	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	TYR	0	-0.036	-0.053	28.681	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	SER	0	0.007	0.019	29.638	0.016	0.016	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.846	0.894	31.531	0.103	0.103	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.816	0.902	29.576	0.101	0.101	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.023	0.034	25.582	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	147	GLY	0	-0.017	-0.022	28.746	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.005	0.009	31.634	0.002	0.002	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.014	-0.014	34.708	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	PRO	0	0.117	0.056	33.368	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	151	GLN	0	0.074	0.030	31.821	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.835	0.929	29.133	0.118	0.118	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.015	-0.003	29.003	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	154	ASN	0	-0.018	-0.017	27.600	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.041	0.020	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.059	-0.040	24.349	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.072	0.030	22.841	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	158	ALA	0	0.040	0.027	21.535	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.074	-0.048	20.632	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.013	0.010	17.415	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	161	MET	0	0.020	0.013	16.538	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.946	0.984	16.484	0.238	0.238	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.964	-0.978	13.890	-0.429	-0.429	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.016	-0.023	12.290	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.033	-0.012	11.710	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.048	-0.007	9.488	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.064	-0.029	7.190	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	168	ASP	-1	-0.819	-0.905	5.673	-1.377	-1.377	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.056	-0.047	6.269	-0.550	-0.550	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.020	-0.001	8.830	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.079	0.054	10.569	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	172	HIS	0	0.014	-0.005	6.929	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.055	0.000	5.899	-0.405	-0.405	0.000	0.000	0.000	0.000
169	A	174	GLY	0	0.054	0.039	6.923	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.811	-0.911	10.224	-0.622	-0.622	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.109	-0.066	4.030	-0.022	0.149	0.000	-0.039	-0.132	0.000
172	A	177	LEU	0	0.049	0.031	8.088	-0.114	-0.114	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.085	0.047	9.128	0.181	0.181	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.864	-0.937	10.066	-0.343	-0.343	0.000	0.000	0.000	0.000
175	A	180	ALA	0	-0.026	-0.013	7.625	0.175	0.175	0.000	0.000	0.000	0.000
176	A	181	TYR	0	0.007	-0.011	9.759	0.188	0.188	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.730	-0.819	12.881	-0.147	-0.147	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.060	-0.031	9.444	0.242	0.242	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.014	0.002	12.336	0.110	0.110	0.000	0.000	0.000	0.000
180	A	185	ILE	0	-0.009	0.011	14.722	0.081	0.081	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.015	0.006	17.178	0.049	0.049	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.067	-0.040	15.852	0.085	0.085	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.009	-0.007	17.487	0.035	0.035	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.039	-0.003	20.508	0.021	0.021	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.109	-0.036	21.218	0.035	0.035	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.771	-0.911	23.186	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.111	-0.065	25.659	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.017	0.027	28.813	0.002	0.002	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.797	0.892	26.665	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.973	1.012	26.694	0.068	0.068	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.017	-0.058	31.731	0.009	0.009	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.057	0.032	32.054	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	GLH	0	0.001	-0.020	29.715	0.011	0.011	0.000	0.000	0.000	0.000
194	A	199	PHE	0	-0.046	-0.007	27.805	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.045	0.008	18.392	0.025	0.025	0.000	0.000	0.000	0.000
196	A	201	THR	0	0.016	0.007	24.310	0.022	0.022	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.004	0.011	21.517	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	203	GLN	0	0.097	0.038	16.919	0.041	0.041	0.000	0.000	0.000	0.000
199	A	204	PRO	0	0.030	0.021	19.429	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.012	0.002	21.753	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.011	0.006	22.052	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.842	0.935	20.129	-0.203	-0.203	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.004	0.010	23.126	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	209	MET	0	-0.019	-0.009	26.497	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.003	-0.014	24.231	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	211	GLN	0	0.008	-0.013	24.551	0.006	0.006	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.030	-0.011	27.224	0.000	0.000	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.005	0.006	29.582	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.028	0.001	27.191	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	215	LEU	0	0.002	0.013	30.049	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	GLY	0	-0.045	-0.014	31.563	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.783	0.875	31.766	0.017	0.017	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.792	-0.892	26.782	0.005	0.005	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.810	-0.891	27.592	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.787	0.906	29.724	0.054	0.054	0.000	0.000	0.000	0.000
216	A	221	GLN	0	0.003	-0.009	28.843	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	GLY	0	0.051	0.020	30.292	0.008	0.008	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.132	-0.060	29.615	0.008	0.008	0.000	0.000	0.000	0.000
219	A	224	THR	0	0.042	0.026	30.356	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.042	-0.026	26.666	0.013	0.013	0.000	0.000	0.000	0.000
221	A	226	TYR	0	0.007	-0.014	30.440	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.779	-0.918	28.531	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.017	-0.018	31.194	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.064	-0.039	31.722	0.007	0.007	0.000	0.000	0.000	0.000
225	A	230	MET	0	0.002	0.040	26.009	0.005	0.005	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.009	0.016	26.492	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.016	-0.035	21.693	0.003	0.003	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.050	0.020	22.282	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.054	-0.050	19.749	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.066	-0.018	21.303	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.079	0.030	23.816	0.006	0.006	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.057	0.027	19.010	0.006	0.006	0.000	0.000	0.000	0.000
233	A	238	ASN	0	-0.080	-0.038	19.910	0.007	0.007	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.007	-0.008	21.200	0.018	0.018	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.792	0.893	15.676	0.476	0.476	0.000	0.000	0.000	0.000
236	A	241	ARG	1	0.834	0.908	13.527	0.179	0.179	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.060	-0.041	19.446	0.046	0.046	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.016	0.034	22.952	0.023	0.023	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.776	0.856	22.949	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	245	GLN	0	0.012	0.019	24.469	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	246	PRO	0	0.021	0.007	20.647	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	GLN	0	-0.002	-0.011	20.420	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.002	0.006	23.939	0.011	0.011	0.000	0.000	0.000	0.000
244	A	249	VAL	0	-0.080	-0.025	25.390	0.017	0.017	0.000	0.000	0.000	0.000
245	A	250	VAL	0	0.013	0.016	27.039	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	251	TYR	0	-0.020	-0.028	22.985	0.015	0.015	0.000	0.000	0.000	0.000
247	A	252	PHE	0	0.025	0.016	28.541	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.015	-0.013	29.508	0.006	0.006	0.000	0.000	0.000	0.000
249	A	254	GLN	0	0.020	0.029	30.572	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.779	-0.851	29.003	-0.086	-0.086	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.007	0.025	31.879	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.060	-0.032	30.165	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	258	THR	0	0.101	0.032	30.579	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	SER	0	-0.034	-0.021	27.972	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	260	THR	0	-0.114	-0.082	25.914	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	261	TYR	0	-0.027	-0.017	25.960	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	262	ASN	0	0.048	0.016	25.942	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	263	LEU	0	-0.035	-0.008	19.694	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.007	-0.012	21.686	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	265	ARG	1	0.842	0.920	22.845	0.164	0.164	0.000	0.000	0.000	0.000
261	A	266	MET	0	-0.012	0.008	19.559	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	267	ASN	0	-0.044	-0.056	17.623	-0.098	-0.098	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.003	18.412	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	269	ILE	0	0.044	0.036	19.044	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.002	0.007	14.461	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.741	0.886	14.697	0.359	0.359	0.000	0.000	0.000	0.000
267	A	272	GLY	0	0.041	0.024	16.626	0.018	0.018	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.013	18.315	0.032	0.032	0.000	0.000	0.000	0.000
269	A	274	PRO	0	0.022	0.020	21.749	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.098	0.048	24.219	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.870	-0.936	26.731	-0.176	-0.176	0.000	0.000	0.000	0.000
272	A	277	ASN	0	-0.086	-0.047	26.406	0.028	0.028	0.000	0.000	0.000	0.000
273	A	278	GLN	0	-0.034	-0.030	23.447	0.008	0.008	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.020	0.025	28.210	0.006	0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.031	-0.001	25.957	0.008	0.008	0.000	0.000	0.000	0.000
276	A	281	HIS	0	-0.014	-0.006	30.647	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	ASN	0	-0.002	-0.014	32.634	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.019	0.001	34.042	0.004	0.004	0.000	0.000	0.000	0.000
279	A	284	ASP	-1	-0.879	-0.938	36.295	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	285	THR	0	0.021	-0.007	36.605	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.091	-0.054	38.643	0.004	0.004	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.978	-0.988	41.944	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.927	-0.956	42.731	-0.045	-0.045	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.852	-0.915	41.723	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	290	TRP	0	0.038	0.042	33.680	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	PRO	0	0.018	0.001	36.871	0.001	0.001	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.002	-0.012	39.650	0.003	0.003	0.000	0.000	0.000	0.000
288	A	293	GLN	0	-0.044	-0.021	41.547	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	GLU	-1	-0.844	-0.877	41.118	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	295	PRO	0	-0.028	-0.016	37.672	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	296	THR	0	-0.003	-0.038	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.053	-0.022	39.835	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	PHE	0	0.037	0.011	34.593	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.797	-0.870	33.668	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	300	GLY	0	0.039	0.014	32.227	0.010	0.010	0.000	0.000	0.000	0.000
296	A	301	VAL	0	-0.002	0.013	32.924	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.013	-0.004	26.991	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	MET	0	0.022	0.014	30.511	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	304	ASN	0	-0.011	-0.027	27.595	0.020	0.020	0.000	0.000	0.000	0.000
300	A	305	PRO	0	0.018	0.031	31.066	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.020	-0.024	33.250	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.002	-0.006	33.334	0.010	0.010	0.000	0.000	0.000	0.000
303	A	308	SER	0	-0.077	-0.046	35.172	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.053	0.043	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	310	LYS	1	0.913	0.955	39.681	0.026	0.026	0.000	0.000	0.000	0.000
306	A	311	TRP	0	0.057	0.009	42.486	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.063	0.039	44.731	0.004	0.004	0.000	0.000	0.000	0.000
308	A	313	ALA	0	-0.025	-0.007	47.788	0.002	0.002	0.000	0.000	0.000	0.000
309	A	314	SER	0	-0.003	-0.009	49.575	0.002	0.002	0.000	0.000	0.000	0.000
310	A	315	SER	0	0.001	-0.019	52.095	0.001	0.001	0.000	0.000	0.000	0.000
311	A	316	GLY	0	0.010	0.006	53.640	0.001	0.001	0.000	0.000	0.000	0.000
312	A	317	PHE	0	0.045	0.019	46.838	0.001	0.001	0.000	0.000	0.000	0.000
313	A	318	MET	0	-0.083	-0.033	51.147	0.001	0.001	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.920	-0.953	53.503	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	320	ASP	-1	-0.806	-0.888	47.422	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	321	PRO	0	0.005	0.005	48.398	0.003	0.003	0.000	0.000	0.000	0.000
317	A	322	ARG	1	0.795	0.884	42.292	0.040	0.040	0.000	0.000	0.000	0.000
318	A	323	PHE	0	-0.063	-0.055	43.964	0.003	0.003	0.000	0.000	0.000	0.000
319	A	324	SER	0	-0.023	-0.008	48.807	0.003	0.003	0.000	0.000	0.000	0.000
320	A	325	PRO	0	-0.019	-0.003	49.973	0.002	0.002	0.000	0.000	0.000	0.000
321	A	326	PHE	0	-0.009	-0.009	47.558	0.003	0.003	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.002	0.010	51.600	0.002	0.002	0.000	0.000	0.000	0.000
323	A	328	LYS	1	0.824	0.902	52.929	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	329	LEU	0	0.076	0.049	49.905	0.000	0.000	0.000	0.000	0.000	0.000
325	A	330	ALA	0	0.018	0.011	45.903	0.002	0.002	0.000	0.000	0.000	0.000
326	A	331	PRO	0	0.008	-0.004	47.128	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	332	LYS	1	0.986	1.004	47.053	0.015	0.015	0.000	0.000	0.000	0.000
328	A	333	SER	0	-0.049	-0.027	46.116	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.841	0.915	42.194	0.000	0.000	0.000	0.000	0.000	0.000
330	A	335	ALA	0	0.084	0.049	40.992	0.001	0.001	0.000	0.000	0.000	0.000
331	A	336	ASP	-1	-0.834	-0.900	39.711	0.001	0.001	0.000	0.000	0.000	0.000
332	A	337	PHE	0	0.067	-0.005	40.455	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	ALA	0	0.030	0.036	42.873	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.041	0.005	37.478	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.022	-0.002	38.876	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	341	LEU	0	-0.019	-0.008	39.885	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	HIS	0	0.029	0.034	37.901	0.003	0.003	0.000	0.000	0.000	0.000
338	A	343	GLY	0	0.041	0.009	37.675	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	344	TYR	0	-0.056	-0.073	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	345	TYR	0	-0.027	-0.014	40.923	0.002	0.002	0.000	0.000	0.000	0.000
341	A	346	HIS	1	0.798	0.882	38.414	0.046	0.046	0.000	0.000	0.000	0.000
342	A	347	LEU	0	-0.033	0.009	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.908	0.948	38.067	0.043	0.043	0.000	0.000	0.000	0.000
344	A	349	GLN	0	0.029	0.007	40.797	0.006	0.006	0.000	0.000	0.000	0.000
345	A	350	ASP	-1	-0.938	-0.968	42.302	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	351	ASN	0	-0.072	-0.055	38.761	0.000	0.000	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.011	0.035	37.411	0.000	0.000	0.000	0.000	0.000	0.000
348	A	353	VAL	0	-0.057	-0.025	34.511	0.007	0.007	0.000	0.000	0.000	0.000
349	A	354	MET	0	-0.037	-0.001	34.694	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	355	ALA	0	-0.009	-0.010	31.437	0.010	0.010	0.000	0.000	0.000	0.000
351	A	356	ILE	0	0.008	0.009	32.774	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	357	VAL	0	-0.022	-0.004	29.421	0.010	0.010	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.013	0.009	32.802	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	359	PRO	0	0.027	-0.001	35.471	0.009	0.009	0.000	0.000	0.000	0.000
355	A	360	HIS	0	0.089	0.032	36.455	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	361	GLY	0	-0.032	-0.008	39.646	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	362	VAL	0	0.043	0.028	40.384	0.000	0.000	0.000	0.000	0.000	0.000
358	A	363	LEU	0	0.018	0.024	39.719	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	364	PHE	0	-0.021	-0.017	42.536	0.000	0.000	0.000	0.000	0.000	0.000
360	A	365	ARG	1	0.731	0.829	42.116	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	366	GLY	0	0.085	0.040	48.041	0.000	0.000	0.000	0.000	0.000	0.000
362	A	367	ASN	0	-0.025	-0.026	51.187	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	368	ALA	0	0.026	0.011	51.321	0.001	0.001	0.000	0.000	0.000	0.000
364	A	369	GLU	-1	-0.718	-0.829	45.224	0.007	0.007	0.000	0.000	0.000	0.000
365	A	370	GLY	0	0.017	0.017	48.911	0.001	0.001	0.000	0.000	0.000	0.000
366	A	371	THR	0	-0.080	-0.042	50.903	0.000	0.000	0.000	0.000	0.000	0.000
367	A	372	ILE	0	0.050	0.041	46.841	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	ARG	1	0.797	0.886	45.999	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	374	LYS	1	0.805	0.898	48.182	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	375	ALA	0	0.009	0.006	50.942	0.001	0.001	0.000	0.000	0.000	0.000
371	A	376	LEU	0	0.041	0.015	44.223	0.000	0.000	0.000	0.000	0.000	0.000
372	A	377	LEU	0	-0.016	-0.010	46.244	0.001	0.001	0.000	0.000	0.000	0.000
373	A	378	GLU	-1	-0.837	-0.885	48.838	0.011	0.011	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.838	-0.886	47.526	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	380	GLY	0	-0.039	-0.023	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	381	ALA	0	0.050	0.037	44.306	0.001	0.001	0.000	0.000	0.000	0.000
377	A	382	ILE	0	-0.034	-0.026	41.321	0.000	0.000	0.000	0.000	0.000	0.000
378	A	383	ASP	-1	-0.763	-0.872	39.262	0.032	0.032	0.000	0.000	0.000	0.000
379	A	384	THR	0	-0.013	-0.028	36.290	0.007	0.007	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.028	-0.005	38.078	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	386	ILE	0	0.039	0.025	32.150	0.007	0.007	0.000	0.000	0.000	0.000
382	A	387	GLY	0	-0.004	0.008	34.812	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	388	LEU	0	-0.009	-0.012	28.796	0.011	0.011	0.000	0.000	0.000	0.000
384	A	389	PRO	0	-0.017	-0.004	28.127	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	390	ALA	0	-0.030	-0.013	30.609	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	391	ASN	0	-0.086	-0.049	28.173	0.002	0.002	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.023	0.018	25.616	0.016	0.016	0.000	0.000	0.000	0.000
388	A	393	PHE	0	0.023	0.024	24.890	0.000	0.000	0.000	0.000	0.000	0.000
389	A	394	PHE	0	0.049	0.019	20.374	0.012	0.012	0.000	0.000	0.000	0.000
390	A	395	ASN	0	-0.069	-0.034	25.892	0.000	0.000	0.000	0.000	0.000	0.000
391	A	396	THR	0	0.011	0.010	29.251	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	397	SER	0	0.037	0.024	30.244	0.003	0.003	0.000	0.000	0.000	0.000
393	A	398	ILE	0	-0.033	-0.007	31.947	0.009	0.009	0.000	0.000	0.000	0.000
394	A	399	PRO	0	0.024	0.019	32.564	0.002	0.002	0.000	0.000	0.000	0.000
395	A	400	THR	0	-0.033	-0.020	31.412	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	401	THR	0	-0.029	-0.029	34.019	0.007	0.007	0.000	0.000	0.000	0.000
397	A	402	VAL	0	0.030	0.022	30.304	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	403	ILE	0	-0.035	-0.023	33.639	0.005	0.005	0.000	0.000	0.000	0.000
399	A	404	ILE	0	0.014	0.007	33.020	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	405	LEU	0	-0.026	-0.023	36.824	0.002	0.002	0.000	0.000	0.000	0.000
401	A	406	LYS	1	0.863	0.915	37.727	-0.026	-0.026	0.000	0.000	0.000	0.000
402	A	407	LYS	1	0.892	0.958	41.249	0.023	0.023	0.000	0.000	0.000	0.000
403	A	408	ASN	0	-0.031	-0.028	44.377	0.001	0.001	0.000	0.000	0.000	0.000
404	A	409	ARG	1	0.822	0.941	43.365	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	410	THR	0	-0.003	-0.005	46.871	0.000	0.000	0.000	0.000	0.000	0.000
406	A	411	ASN	0	-0.053	-0.033	47.155	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	412	ARG	1	0.852	0.929	47.279	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.808	-0.889	45.336	0.033	0.033	0.000	0.000	0.000	0.000
409	A	414	VAL	0	0.032	0.017	42.697	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	415	TYR	0	-0.036	-0.022	37.277	0.004	0.004	0.000	0.000	0.000	0.000
411	A	416	PHE	0	0.005	0.000	39.901	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	417	ILE	0	0.032	0.010	34.290	0.005	0.005	0.000	0.000	0.000	0.000
413	A	418	ASP	-1	-0.793	-0.857	36.267	0.097	0.097	0.000	0.000	0.000	0.000
414	A	419	ALA	0	0.016	0.002	31.196	0.009	0.009	0.000	0.000	0.000	0.000
415	A	420	SER	0	-0.055	-0.065	31.458	0.013	0.013	0.000	0.000	0.000	0.000
416	A	421	LYS	1	0.851	0.891	32.286	-0.106	-0.106	0.000	0.000	0.000	0.000
417	A	422	GLU	-1	-0.834	-0.893	28.523	0.197	0.197	0.000	0.000	0.000	0.000
418	A	423	PHE	0	-0.062	-0.038	25.848	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	424	ASP	-1	-0.848	-0.913	22.541	0.365	0.365	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.901	0.938	24.489	-0.220	-0.220	0.000	0.000	0.000	0.000
421	A	426	GLY	0	0.069	0.036	21.584	0.045	0.045	0.000	0.000	0.000	0.000
422	A	427	LYS	1	0.906	0.938	17.500	-0.487	-0.487	0.000	0.000	0.000	0.000
423	A	428	ASN	0	-0.041	-0.015	22.277	-0.024	-0.024	0.000	0.000	0.000	0.000
424	A	429	GLN	0	0.017	0.004	22.415	-0.033	-0.033	0.000	0.000	0.000	0.000
425	A	430	ASN	0	-0.048	-0.014	24.698	0.040	0.040	0.000	0.000	0.000	0.000
426	A	431	ILE	0	0.035	0.004	19.538	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	432	MET	0	-0.002	0.019	22.386	0.000	0.000	0.000	0.000	0.000	0.000
428	A	433	THR	0	0.033	-0.010	20.034	0.013	0.013	0.000	0.000	0.000	0.000
429	A	434	ASP	-1	-0.779	-0.898	19.303	0.245	0.245	0.000	0.000	0.000	0.000
430	A	435	ALA	0	-0.011	0.001	21.314	-0.035	-0.035	0.000	0.000	0.000	0.000
431	A	436	HIS	0	0.026	0.045	23.935	-0.019	-0.019	0.000	0.000	0.000	0.000
432	A	437	ILE	0	-0.010	-0.004	23.300	-0.025	-0.025	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.815	-0.909	24.954	0.124	0.124	0.000	0.000	0.000	0.000
434	A	439	LYS	1	0.782	0.896	26.736	-0.175	-0.175	0.000	0.000	0.000	0.000
435	A	440	ILE	0	-0.003	-0.007	28.333	-0.015	-0.015	0.000	0.000	0.000	0.000
436	A	441	LEU	0	0.024	0.008	27.053	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	442	ASN	0	-0.045	-0.025	29.326	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	443	ALA	0	0.027	0.034	32.417	-0.007	-0.007	0.000	0.000	0.000	0.000
439	A	444	TYR	0	0.000	0.003	33.234	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	445	LYS	1	0.795	0.891	29.276	-0.117	-0.117	0.000	0.000	0.000	0.000
441	A	446	SER	0	-0.055	-0.025	35.800	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	447	ARG	1	0.785	0.873	38.467	-0.045	-0.045	0.000	0.000	0.000	0.000
443	A	448	GLU	-1	-0.897	-0.944	40.039	0.071	0.071	0.000	0.000	0.000	0.000
444	A	449	ASP	-1	-0.823	-0.873	40.754	0.067	0.067	0.000	0.000	0.000	0.000
445	A	450	ILE	0	-0.056	-0.025	36.722	0.005	0.005	0.000	0.000	0.000	0.000
446	A	451	ASP	-1	-0.810	-0.914	40.626	0.097	0.097	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.760	0.866	39.559	-0.085	-0.085	0.000	0.000	0.000	0.000
448	A	453	PHE	0	-0.020	-0.001	32.353	0.009	0.009	0.000	0.000	0.000	0.000
449	A	454	ALA	0	0.012	0.000	37.829	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	455	HIS	1	0.781	0.850	39.750	-0.055	-0.055	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.015	0.007	43.198	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	457	ALA	0	0.002	0.017	44.737	0.000	0.000	0.000	0.000	0.000	0.000
453	A	458	SER	0	0.019	0.002	47.490	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	459	PHE	0	0.052	-0.003	50.404	0.000	0.000	0.000	0.000	0.000	0.000
455	A	460	GLU	-1	-0.887	-0.944	51.894	0.023	0.023	0.000	0.000	0.000	0.000
456	A	461	GLU	-1	-0.785	-0.871	49.193	0.046	0.046	0.000	0.000	0.000	0.000
457	A	462	ILE	0	-0.006	-0.008	47.501	0.000	0.000	0.000	0.000	0.000	0.000
458	A	463	VAL	0	-0.008	-0.004	51.038	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	464	GLU	-1	-0.927	-0.953	54.567	0.031	0.031	0.000	0.000	0.000	0.000
460	A	465	ASN	0	-0.091	-0.035	50.852	0.002	0.002	0.000	0.000	0.000	0.000
461	A	466	ASP	-1	-0.961	-0.992	52.489	0.020	0.020	0.000	0.000	0.000	0.000
462	A	467	TYR	0	-0.046	-0.042	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	468	ASN	0	-0.062	-0.017	48.226	0.002	0.002	0.000	0.000	0.000	0.000
464	A	469	LEU	0	0.057	0.026	44.026	0.002	0.002	0.000	0.000	0.000	0.000
465	A	470	ASN	0	-0.030	-0.020	43.667	0.005	0.005	0.000	0.000	0.000	0.000
466	A	471	ILE	0	0.105	0.043	38.938	0.000	0.000	0.000	0.000	0.000	0.000
467	A	472	PRO	0	-0.026	-0.013	42.240	0.001	0.001	0.000	0.000	0.000	0.000
468	A	473	ARG	1	0.806	0.916	44.215	-0.036	-0.036	0.000	0.000	0.000	0.000
469	A	474	TYR	0	-0.044	-0.031	44.166	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	475	VAL	0	-0.029	-0.004	39.894	0.002	0.002	0.000	0.000	0.000	0.000
471	A	476	ASP	-1	-0.889	-0.937	42.188	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)