FMO DATABASE

FMODB ID: Z67NN

Calculation Name: 5GHT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GHT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JGL0

Base Structure: X-ray

Registration Date: 2023-06-22

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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8275164.732882
FMO2-HF: Nuclear repulsion	8093663.429344
FMO2-HF: Total energy	-181501.303537
FMO2-MP2: Total energy	-182034.911438

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-20.744	-11.043	5.355	-3.447	-11.613	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.034

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LYS	1	0.892	0.920	2.743	-7.879	-4.664	1.522	-1.677	-3.061	0.001
4	A	4	GLU	-1	-0.916	-0.964	3.830	0.511	-0.247	0.057	1.160	-0.458	0.000
5	A	5	ALA	0	-0.004	0.016	5.707	-0.240	-0.240	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.006	0.002	2.638	-1.269	-0.171	0.723	-0.423	-1.398	-0.003
7	A	7	LEU	0	-0.010	-0.026	4.581	0.305	0.419	-0.001	-0.008	-0.104	0.000
8	A	8	GLH	0	-0.076	-0.059	6.746	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.899	0.939	7.862	1.264	1.264	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.034	-0.013	6.947	0.093	0.093	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.968	0.991	9.592	-0.168	-0.168	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.877	-0.906	12.195	-0.476	-0.476	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.039	0.010	12.782	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.032	-0.018	13.823	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.833	-0.915	15.484	0.153	0.153	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.022	0.019	17.369	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.027	-0.023	16.800	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.825	0.893	19.030	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.027	0.033	21.719	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.044	0.010	22.816	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.039	-0.011	22.637	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.981	-0.983	24.760	0.066	0.066	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.080	-0.036	27.298	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.033	0.000	29.396	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.075	-0.047	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.061	-0.031	27.834	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.029	0.004	21.962	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.791	0.865	25.185	0.118	0.118	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.010	0.015	20.780	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.017	-0.015	21.658	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.025	-0.011	19.503	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.038	0.035	19.264	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.924	0.949	21.055	0.146	0.146	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.845	-0.924	19.674	-0.154	-0.154	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.008	-0.001	21.053	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.653	-0.794	14.437	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.031	0.026	17.098	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.048	0.003	19.065	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.022	-0.021	18.339	0.016	0.016	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.016	0.017	15.842	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.014	0.004	17.297	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.015	-0.013	20.369	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.021	0.002	15.556	0.016	0.016	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.042	0.019	15.278	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.009	0.001	19.004	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.886	0.946	21.208	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.004	-0.003	18.817	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.008	-0.001	20.913	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.012	-0.003	23.338	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.678	0.812	21.727	-0.219	-0.219	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.848	-0.909	22.526	0.178	0.178	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.046	-0.008	25.601	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.039	0.027	26.694	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.043	-0.033	27.725	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.013	0.007	25.507	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.020	0.026	27.227	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	0.009	23.862	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.033	-0.006	25.556	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.037	-0.001	23.618	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.030	0.018	23.701	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.917	23.465	0.215	0.215	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.007	-0.007	22.643	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.037	0.033	20.135	0.025	0.025	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.029	-0.042	23.250	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.767	-0.884	26.352	-0.235	-0.235	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.861	-0.910	28.365	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.067	-0.020	24.887	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.049	0.018	23.122	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.789	-0.876	27.234	-0.174	-0.174	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.092	-0.056	30.791	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.005	0.011	25.208	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.060	0.057	29.282	0.011	0.011	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.818	0.890	30.278	0.155	0.155	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.829	-0.859	30.682	-0.097	-0.097	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.866	0.939	31.425	0.110	0.110	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.832	0.888	27.690	0.097	0.097	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.848	-0.929	27.494	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.016	20.318	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.049	-0.052	22.752	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	-0.002	17.420	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.011	-0.007	17.895	0.027	0.027	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.011	-0.021	15.912	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.842	-0.959	14.395	-0.315	-0.315	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.068	-0.033	15.445	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.062	0.016	16.166	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.014	-0.012	12.888	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.007	0.010	15.007	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.070	-0.043	17.888	0.047	0.047	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.018	0.028	14.425	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.831	-0.921	19.023	-0.438	-0.438	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.042	-0.016	22.261	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.028	-0.028	19.345	0.035	0.035	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.765	-0.868	20.800	-0.448	-0.448	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.980	-0.982	23.068	-0.232	-0.232	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.798	0.875	26.517	0.250	0.250	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.034	-0.024	23.841	0.024	0.024	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.004	0.011	25.177	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.074	-0.019	26.286	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.010	0.009	26.002	0.018	0.018	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.005	0.007	20.598	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.009	-0.002	18.858	0.020	0.020	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.014	0.014	14.516	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.015	-0.002	13.506	0.038	0.038	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.018	0.019	11.724	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.754	-0.852	10.980	-0.538	-0.538	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.853	0.933	8.484	0.374	0.374	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.804	0.908	9.459	0.369	0.369	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	-0.006	11.301	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.022	0.003	10.412	0.161	0.161	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.864	-0.922	13.309	-0.586	-0.586	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.810	0.904	15.612	0.577	0.577	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.837	-0.934	11.069	-1.806	-1.806	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.058	-0.043	11.440	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.030	-0.001	14.019	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.102	-0.073	17.340	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.028	-0.019	20.089	0.035	0.035	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.867	-0.937	19.201	-0.321	-0.321	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.066	-0.031	18.851	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.027	-0.007	18.700	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.080	0.053	12.531	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.047	-0.021	10.878	0.032	0.032	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.013	-0.004	8.337	-0.209	-0.209	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.051	-0.004	7.556	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.036	0.011	2.486	-0.903	-0.451	0.441	-0.181	-0.712	0.000
125	A	125	VAL	0	-0.019	-0.004	3.568	-2.705	-2.275	0.024	-0.148	-0.307	-0.001
126	A	126	PRO	0	-0.015	-0.001	6.017	-0.587	-0.587	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.020	-0.003	2.593	0.159	0.809	0.294	-0.183	-0.763	0.000
128	A	128	GLY	0	-0.022	-0.004	3.079	-4.763	-3.332	0.174	-0.828	-0.777	-0.006
129	A	129	ALA	0	-0.054	-0.011	2.183	-1.324	0.309	1.397	-0.835	-2.195	-0.006
130	A	130	ASN	0	-0.011	-0.032	3.773	0.963	1.104	0.023	0.009	-0.174	0.000
131	A	131	SER	0	0.042	-0.017	6.930	0.458	0.458	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.012	-0.008	9.076	0.213	0.213	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.831	0.923	8.521	0.294	0.294	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.845	-0.914	4.210	-1.547	-1.287	0.000	-0.044	-0.217	0.000
135	A	135	LEU	0	-0.039	-0.020	5.788	0.815	0.815	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.012	0.020	7.809	-0.295	-0.295	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.004	-0.018	10.124	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.084	-0.064	12.539	0.055	0.055	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.025	0.007	10.232	0.070	0.070	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.011	0.003	8.139	0.188	0.188	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.004	0.007	9.464	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.061	-0.057	11.423	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.011	-0.018	6.461	0.114	0.114	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.043	0.021	10.244	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.015	0.001	12.374	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.756	0.864	9.511	-1.319	-1.319	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.905	-0.964	11.503	0.512	0.512	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.070	-0.006	14.174	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.030	-0.053	17.274	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	ARG	1	1.016	1.002	16.494	-0.651	-0.651	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.932	0.966	18.404	-0.200	-0.200	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.011	0.012	17.704	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.842	0.905	15.964	-0.620	-0.620	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.828	-0.886	17.955	0.278	0.278	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.025	-0.008	18.278	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.033	0.018	16.498	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.029	-0.034	17.258	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.001	19.477	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.018	-0.001	14.272	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.010	0.001	14.002	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.042	-0.014	16.637	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.014	0.014	16.761	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.018	0.010	13.596	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.005	-0.006	14.971	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.054	-0.026	18.264	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.906	-0.942	13.409	-0.314	-0.314	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.066	-0.026	16.212	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.027	0.000	10.284	0.077	0.077	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.803	-0.875	12.968	0.099	0.099	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.007	0.006	15.178	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.837	-0.922	14.286	0.045	0.045	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.034	0.007	17.606	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.130	-0.082	14.490	0.061	0.061	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.022	0.008	12.382	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.006	-0.017	8.666	0.077	0.077	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.046	0.021	5.339	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.006	2.762	-0.948	0.087	0.701	-0.289	-1.447	0.003
178	A	178	ASN	0	-0.016	-0.008	6.709	-0.454	-0.454	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.002	-0.001	9.408	-0.173	-0.173	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.799	-0.867	7.919	2.940	2.940	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.013	0.003	10.187	-0.222	-0.222	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.012	0.001	12.997	-0.167	-0.167	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.811	-0.890	14.265	0.703	0.703	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.722	-0.806	14.170	0.836	0.836	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.003	-0.023	16.752	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.789	0.879	17.651	-0.745	-0.745	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.942	-0.959	18.374	0.721	0.721	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.093	-0.046	20.256	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.003	0.015	23.071	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.025	-0.002	20.553	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.062	-0.015	18.192	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.838	-0.898	22.548	0.297	0.297	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.016	-0.006	18.312	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.827	0.901	21.730	-0.233	-0.233	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.868	0.902	20.147	-0.302	-0.302	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.820	-0.900	25.084	0.145	0.145	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.028	0.004	26.087	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.728	0.886	19.600	-0.099	-0.099	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.015	0.002	25.015	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.011	-0.006	27.541	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.009	0.000	28.626	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.794	0.839	27.949	-0.133	-0.133	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.732	-0.851	30.327	0.124	0.124	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.130	-0.115	33.127	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.894	0.960	33.969	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.042	0.036	36.241	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.051	0.016	35.805	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.021	-0.024	36.780	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.068	-0.042	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.066	-0.012	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.017	-0.011	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.037	0.026	34.028	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.102	-0.060	32.580	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.016	0.027	29.829	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.053	0.013	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.035	0.032	21.099	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.012	-0.016	24.631	0.012	0.012	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.928	-0.968	26.853	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.032	-0.023	30.523	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.028	0.013	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.865	-0.929	35.910	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.043	-0.028	36.555	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.018	-0.007	32.547	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.031	-0.004	35.586	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.850	-0.922	37.767	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.760	-0.884	39.668	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.817	0.891	41.441	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.800	0.896	41.904	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.049	0.022	39.113	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.033	-0.018	40.902	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.870	-0.913	43.668	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.030	-0.020	37.189	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.012	0.002	38.285	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.973	0.999	42.222	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.032	-0.004	45.177	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.838	0.934	40.758	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.019	0.005	43.517	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.016	-0.020	39.142	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.825	-0.926	43.046	0.036	0.036	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.075	-0.040	41.713	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.890	-0.960	41.507	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.062	-0.003	39.996	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.929	0.966	36.545	-0.055	-0.055	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.035	-0.010	30.745	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	TRP	0	-0.018	0.006	33.603	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.060	-0.027	34.852	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.030	0.010	35.472	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.854	0.885	37.173	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.792	-0.899	32.547	0.152	0.152	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.869	-0.927	35.595	0.125	0.125	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.802	-0.871	38.239	0.076	0.076	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.829	0.908	31.514	-0.144	-0.144	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.842	0.911	33.221	-0.141	-0.141	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.878	0.921	34.714	-0.090	-0.090	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.011	0.018	34.263	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.058	0.027	30.174	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.849	-0.900	33.062	0.084	0.084	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.021	-0.006	35.463	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.044	0.016	32.202	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.007	0.009	30.734	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.021	-0.027	33.018	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.008	-0.007	35.463	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	MET	0	0.026	0.019	29.225	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.002	0.004	32.463	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.869	0.937	34.597	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	266	HIS	0	-0.054	-0.027	35.230	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.032	0.000	34.306	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.034	-0.012	29.688	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.028	0.009	26.076	0.011	0.011	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.913	0.956	22.681	-0.124	-0.124	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.799	-0.901	21.339	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.037	0.034	22.756	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.026	-0.025	25.330	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.870	-0.951	21.340	0.122	0.122	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.815	0.902	20.562	0.080	0.080	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.004	0.011	22.564	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.066	-0.038	25.575	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.040	0.004	21.921	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.803	-0.865	17.402	0.388	0.388	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.013	0.004	20.661	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.002	0.005	18.596	0.023	0.023	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.010	0.001	22.003	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.002	-0.015	24.490	0.027	0.027	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.002	-0.004	26.151	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.045	-0.006	25.217	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.008	-0.002	26.478	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.021	0.002	31.006	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.834	-0.919	32.465	0.145	0.145	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.018	0.007	33.567	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.811	-0.863	32.062	0.074	0.074	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.010	-0.025	30.381	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.756	0.835	27.745	-0.088	-0.088	0.000	0.000	0.000	0.000
293	A	293	HIS	1	0.776	0.908	27.181	-0.132	-0.132	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.792	-0.895	24.270	0.141	0.141	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.060	0.033	20.982	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.913	0.936	20.592	-0.096	-0.096	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.781	-0.866	24.113	0.031	0.031	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.021	0.018	24.269	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.058	0.017	21.861	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.072	-0.044	23.755	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.026	-0.007	26.880	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.003	0.005	23.133	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.076	0.028	22.947	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.073	-0.033	26.272	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.022	-0.020	27.932	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.048	0.018	27.140	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.856	0.926	28.113	0.050	0.050	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.030	-0.004	30.630	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.046	-0.016	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.057	0.027	31.462	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.072	0.032	27.558	0.008	0.008	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.038	0.004	27.247	0.007	0.007	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.031	-0.004	28.810	0.010	0.010	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.042	0.017	27.358	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.006	0.000	23.856	0.015	0.015	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.008	0.001	25.916	0.017	0.017	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.023	-0.011	28.006	0.013	0.013	0.000	0.000	0.000	0.000
318	A	318	CYS	0	-0.052	-0.017	23.193	0.015	0.015	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.046	-0.015	24.127	0.023	0.023	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.015	-0.004	26.322	0.013	0.013	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.873	-0.928	29.172	0.046	0.046	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.783	-0.883	32.124	0.077	0.077	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.813	-0.901	34.456	0.040	0.040	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.017	0.010	32.252	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.032	-0.040	31.828	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.824	0.903	33.770	-0.054	-0.054	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.035	-0.010	36.036	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.013	-0.003	32.962	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.831	0.891	34.565	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.874	0.923	37.046	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	331	MET	0	-0.013	0.006	34.986	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.011	-0.004	33.060	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.796	-0.883	37.712	0.019	0.019	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.816	-0.894	40.853	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	TYR	0	0.029	0.027	39.427	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.950	0.979	40.803	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.853	0.897	42.622	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.824	-0.904	45.023	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.059	-0.029	40.442	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.053	-0.026	45.783	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.798	-0.878	48.540	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.007	0.001	49.105	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.911	0.939	45.480	0.013	0.013	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.794	0.894	52.063	0.003	0.003	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.037	0.013	54.435	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	ILE	0	0.005	0.010	53.852	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.007	0.008	55.131	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.048	-0.029	58.177	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.054	-0.035	59.221	0.001	0.001	0.000	0.000	0.000	0.000
350	A	350	TRP	0	0.070	0.035	57.949	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	ASN	0	-0.094	-0.054	61.941	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.022	-0.006	64.079	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.036	-0.004	61.059	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.906	-0.955	63.498	-0.022	-0.022	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.909	-0.934	64.326	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.032	0.020	64.919	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.943	-0.976	66.659	-0.026	-0.026	0.000	0.000	0.000	0.000
358	A	358	HIS	0	-0.003	-0.004	63.033	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.002	0.008	60.190	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	TYR	0	-0.007	0.002	59.616	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.011	-0.006	59.075	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.022	0.005	56.637	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.041	-0.047	57.377	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.016	-0.001	55.047	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.022	0.019	57.102	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.870	0.917	53.328	0.030	0.030	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.083	-0.031	53.368	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.044	-0.015	50.073	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.929	0.967	42.653	0.030	0.030	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.697	-0.846	46.227	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.006	-0.009	42.127	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.086	-0.035	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.037	0.028	46.643	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	GLY	0	0.016	0.006	47.174	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.036	-0.027	44.335	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.023	0.017	47.581	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.046	0.019	51.032	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	ASN	0	0.017	-0.008	46.890	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.035	0.013	50.856	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.041	0.021	52.317	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ILE	0	0.012	0.009	52.845	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.019	-0.020	49.109	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.072	-0.024	53.479	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.021	-0.007	56.250	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.077	-0.032	58.534	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.015	0.003	58.420	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.804	-0.909	60.106	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	388	PRO	0	0.018	0.017	57.990	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.884	-0.946	57.965	-0.027	-0.027	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.777	0.878	60.421	0.021	0.021	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.036	-0.015	56.449	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.018	0.021	55.381	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	VAL	0	-0.025	-0.022	54.780	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.029	0.004	52.857	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.018	-0.017	53.584	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.009	0.004	51.704	0.003	0.003	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.740	-0.870	53.176	-0.033	-0.033	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.048	-0.023	49.589	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.921	-0.976	46.386	-0.035	-0.035	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-1.035	-1.004	43.634	-0.064	-0.064	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.829	-0.915	47.746	-0.048	-0.048	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.854	-0.926	51.281	-0.030	-0.030	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.077	-0.035	54.675	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.009	0.020	50.602	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.024	0.007	54.010	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.893	0.955	45.674	0.046	0.046	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.041	0.001	51.380	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	SER	0	-0.148	-0.085	48.591	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.046	0.041	50.759	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.835	0.917	45.478	0.043	0.043	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.063	0.019	51.809	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	THR	0	0.006	-0.008	52.044	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.849	-0.946	49.713	-0.038	-0.038	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.864	0.936	53.565	0.024	0.024	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.019	0.017	56.424	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.013	-0.011	51.516	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	GLU	-1	-0.948	-0.960	55.977	-0.031	-0.031	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.826	0.926	58.336	0.030	0.030	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.017	-0.010	58.469	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	TYR	0	-0.076	-0.042	57.467	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	HIS	0	0.012	0.005	50.893	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.039	0.001	52.241	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.029	-0.004	50.869	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.907	-0.978	51.641	-0.061	-0.061	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.019	0.017	54.386	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.014	-0.022	52.044	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.861	0.931	49.660	0.070	0.070	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.817	-0.872	54.173	-0.047	-0.047	0.000	0.000	0.000	0.000
429	A	429	VAL	0	-0.007	-0.004	57.763	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.003	0.009	54.081	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.913	-0.941	56.108	-0.056	-0.056	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.843	0.915	57.360	0.050	0.050	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.035	-0.017	58.511	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.039	-0.004	57.521	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.022	-0.018	54.140	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.894	-0.924	47.636	-0.075	-0.075	0.000	0.000	0.000	0.000
437	A	437	GLY	0	0.055	0.008	50.511	0.003	0.003	0.000	0.000	0.000	0.000
438	A	438	GLY	0	-0.039	-0.003	49.251	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	-0.006	-0.006	46.541	0.002	0.002	0.000	0.000	0.000	0.000
440	A	440	HIS	0	-0.017	-0.012	43.077	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	441	ALA	0	0.066	0.034	47.881	0.002	0.002	0.000	0.000	0.000	0.000
442	A	442	ILE	0	0.063	0.038	47.881	0.002	0.002	0.000	0.000	0.000	0.000
443	A	443	ALA	0	-0.026	-0.018	46.816	0.003	0.003	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.003	0.009	48.080	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.001	-0.004	48.369	0.004	0.004	0.000	0.000	0.000	0.000
446	A	446	ILE	0	-0.009	-0.014	49.331	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	447	ARG	1	0.878	0.938	48.402	0.064	0.064	0.000	0.000	0.000	0.000
448	A	448	PHE	0	0.028	-0.001	52.019	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.060	0.026	55.492	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.848	0.906	57.003	0.033	0.033	0.000	0.000	0.000	0.000
451	A	451	ASN	0	-0.054	-0.034	59.222	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.823	0.891	61.425	0.042	0.042	0.000	0.000	0.000	0.000
453	A	453	ILE	0	0.036	0.021	59.551	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.875	-0.935	62.122	-0.027	-0.027	0.000	0.000	0.000	0.000
455	A	455	GLU	-1	-0.854	-0.904	64.013	-0.038	-0.038	0.000	0.000	0.000	0.000
456	A	456	PHE	0	0.022	0.004	56.967	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	457	ILE	0	0.031	0.018	61.816	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.821	0.913	63.430	0.034	0.034	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.019	-0.011	62.440	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PHE	0	0.011	-0.002	57.163	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	ASN	0	0.022	-0.006	61.299	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.811	-0.899	64.041	-0.034	-0.034	0.000	0.000	0.000	0.000
463	A	463	ALA	0	-0.061	-0.039	60.249	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.021	-0.009	58.172	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.019	0.019	61.859	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	ARG	1	0.749	0.848	62.210	0.043	0.043	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.003	0.031	57.561	0.000	0.000	0.000	0.000	0.000	0.000

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