FMO DATABASE

FMODB ID: 6NZGZ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8270672.810075
FMO2-HF: Nuclear repulsion	8089173.730861
FMO2-HF: Total energy	-181499.079213
FMO2-MP2: Total energy	-182032.5567

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.
-20.256	-11.994	7.815	-4.032	-12.05	-0.017

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 : -0.062 / 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	0.914	0.934	3.202	-6.160	-3.467	1.150	-1.354	-2.489	0.002
4	A	4	GLU	-1	-0.927	-0.971	3.999	0.200	-0.420	0.037	0.909	-0.327	0.000
5	A	5	ALA	0	0.009	0.028	6.709	-0.399	-0.399	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.000	0.001	3.025	-1.776	-0.610	0.244	-0.352	-1.058	-0.004
7	A	7	LEU	0	-0.015	-0.032	4.898	-0.051	0.040	-0.001	-0.003	-0.088	0.000
8	A	8	GLH	0	-0.059	-0.031	7.207	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.942	0.963	7.986	0.915	0.915	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.037	-0.011	7.069	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.960	0.985	9.747	-0.294	-0.294	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.900	-0.924	12.458	-0.267	-0.267	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.027	0.005	12.893	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.024	-0.017	13.957	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.925	-0.983	15.610	0.182	0.182	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.015	0.014	17.557	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.024	-0.018	16.790	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.904	0.953	19.584	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.036	0.035	21.858	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.051	0.010	22.612	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.049	-0.014	22.654	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.989	-0.988	25.493	0.084	0.084	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.078	-0.032	27.167	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.041	-0.003	29.460	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.057	-0.032	27.537	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.067	-0.038	27.781	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.028	0.007	21.852	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.787	0.876	24.977	0.123	0.123	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.008	0.012	20.416	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.011	-0.011	21.297	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.020	-0.019	19.097	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.007	0.005	18.873	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.891	0.933	20.672	0.185	0.185	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.867	-0.922	19.196	-0.240	-0.240	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.013	-0.003	20.251	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.697	-0.838	14.051	-0.271	-0.271	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.051	0.035	16.470	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.064	-0.010	18.526	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.015	-0.020	17.500	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.004	0.007	15.318	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.015	0.007	16.741	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.014	-0.012	19.919	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.015	0.004	15.327	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.046	0.019	15.224	0.028	0.028	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.001	0.005	18.818	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.914	0.959	21.097	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.014	-0.010	18.771	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.013	0.003	20.883	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.001	0.000	23.291	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.709	0.834	22.257	-0.175	-0.175	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.871	-0.940	22.444	0.164	0.164	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.050	-0.008	25.694	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.039	0.025	26.684	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.033	-0.025	27.717	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.010	0.006	25.362	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.026	0.023	26.978	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.009	0.003	23.289	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.043	-0.009	25.219	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.028	0.005	23.227	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.037	0.018	23.513	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.934	23.862	0.229	0.229	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.026	-0.004	22.449	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.035	0.040	20.094	0.027	0.027	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.020	0.005	23.226	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.844	-0.938	26.279	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.924	-0.961	28.236	-0.170	-0.170	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.066	-0.020	24.873	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.047	0.015	23.175	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.789	-0.903	27.082	-0.179	-0.179	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.104	-0.066	30.647	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.007	0.011	24.931	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.062	0.052	28.959	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.870	0.940	29.953	0.149	0.149	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.881	-0.923	30.009	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.865	0.940	31.222	0.099	0.099	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.891	0.941	27.484	0.097	0.097	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.867	-0.936	27.376	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.019	-0.006	20.223	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.045	-0.041	22.449	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	0.000	17.210	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.011	-0.008	17.533	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.026	-0.004	15.616	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.870	-0.967	14.093	-0.395	-0.395	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.053	-0.033	15.136	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.052	0.017	16.097	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.000	-0.023	12.878	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.002	0.014	14.839	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.050	-0.033	17.619	0.042	0.042	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.017	0.027	14.187	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.857	-0.941	18.740	-0.396	-0.396	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.037	-0.013	21.905	0.038	0.038	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.038	-0.031	18.918	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.792	-0.858	20.992	-0.376	-0.376	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.997	-0.985	22.788	-0.208	-0.208	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.842	0.909	26.302	0.231	0.231	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.032	-0.026	23.385	0.021	0.021	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.016	0.013	24.966	0.012	0.012	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.088	-0.024	26.100	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.000	0.012	25.789	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.008	0.007	20.401	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.015	0.002	18.602	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.025	0.014	14.255	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.023	-0.005	13.159	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.023	0.016	11.374	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.771	-0.844	10.742	-0.622	-0.622	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.864	0.928	7.937	0.626	0.626	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.793	0.884	9.233	0.464	0.464	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.015	10.934	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.009	0.012	9.993	0.167	0.167	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.886	-0.940	12.918	-0.557	-0.557	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.890	0.953	15.241	0.538	0.538	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.819	-0.926	10.959	-1.739	-1.739	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.085	-0.062	11.480	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.035	0.000	14.080	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.130	-0.104	17.369	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.023	-0.018	20.300	0.037	0.037	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.832	-0.921	19.232	-0.224	-0.224	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.093	-0.042	18.888	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.022	-0.010	18.567	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.094	0.057	12.388	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.038	-0.022	10.606	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.019	-0.008	8.219	-0.148	-0.148	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.064	-0.001	7.353	-0.288	-0.288	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.027	0.012	2.495	-0.728	-0.383	0.947	-0.283	-1.009	0.000
125	A	125	VAL	0	-0.012	-0.001	3.025	-3.855	-2.818	0.154	-0.508	-0.684	-0.006
126	A	126	PRO	0	-0.017	-0.006	5.547	-0.574	-0.574	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.005	0.007	2.981	0.359	0.960	0.056	-0.085	-0.573	0.000
128	A	128	GLY	0	-0.020	-0.003	3.074	-4.254	-2.752	0.181	-0.806	-0.878	-0.006
129	A	129	ALA	0	-0.054	-0.017	2.114	-0.896	-0.753	4.150	-1.305	-2.988	-0.005
130	A	130	ASN	0	-0.016	-0.040	3.616	1.236	1.356	0.041	0.070	-0.231	0.000
131	A	131	SER	0	0.049	0.014	6.909	0.404	0.404	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.012	0.001	8.709	0.215	0.215	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.914	0.971	8.270	0.644	0.644	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.843	-0.903	4.283	-2.171	-1.903	0.000	-0.038	-0.230	0.000
135	A	135	LEU	0	-0.050	-0.032	5.007	0.636	0.636	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.017	0.015	6.911	-0.245	-0.245	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.024	0.003	9.488	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.054	-0.034	11.998	0.016	0.016	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.012	0.003	9.436	0.084	0.084	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.001	0.009	7.816	0.181	0.181	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.013	0.006	9.126	0.073	0.073	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.064	-0.041	11.233	0.016	0.016	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.019	-0.022	7.064	0.113	0.113	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.040	0.021	10.260	0.046	0.046	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.015	0.000	12.384	0.030	0.030	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.745	0.862	9.829	-1.129	-1.129	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.918	-0.971	11.909	0.563	0.563	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.043	0.009	14.436	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.013	-0.026	17.477	0.018	0.018	0.000	0.000	0.000	0.000
150	A	150	ARG	1	1.016	1.007	17.050	-0.572	-0.572	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.934	0.961	18.654	-0.188	-0.188	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.001	0.011	17.801	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.905	0.954	16.181	-0.540	-0.540	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.856	-0.911	18.034	0.217	0.217	0.000	0.000	0.000	0.000
155	A	155	MET	0	-0.026	-0.008	18.081	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.040	0.022	15.953	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.004	-0.012	16.401	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.025	0.006	18.557	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.027	0.004	13.444	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.013	0.002	13.393	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.031	-0.013	15.678	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.012	0.014	15.961	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.018	0.010	12.673	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.014	-0.009	14.049	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.059	-0.029	17.314	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.891	-0.926	12.918	-0.492	-0.492	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.070	-0.025	15.441	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.025	-0.040	9.795	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.822	-0.892	12.949	-0.055	-0.055	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.005	-0.001	15.255	0.030	0.030	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.855	-0.944	15.190	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.024	0.009	17.583	0.021	0.021	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.110	-0.049	14.493	0.069	0.069	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.026	0.014	12.324	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.019	-0.030	8.594	0.087	0.087	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.044	0.019	5.328	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.012	2.599	-0.624	0.292	0.856	-0.277	-1.495	0.002
178	A	178	ASN	0	0.001	0.005	6.151	-0.218	-0.218	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.004	-0.003	9.393	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.804	-0.871	8.344	2.442	2.442	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.018	-0.002	9.568	-0.164	-0.164	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.010	-0.002	12.385	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.887	-0.949	14.289	0.590	0.590	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.755	-0.857	14.155	0.772	0.772	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.003	-0.031	16.609	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.869	0.939	18.257	-0.541	-0.541	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.952	-0.971	17.867	0.654	0.654	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.095	-0.045	20.706	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.001	0.015	22.897	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.037	-0.007	20.025	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.061	-0.021	17.364	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.859	-0.918	22.040	0.229	0.229	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.018	-0.004	18.260	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.829	0.910	21.589	-0.157	-0.157	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.889	0.930	20.531	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.850	-0.928	25.070	0.090	0.090	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.017	-0.003	26.070	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.769	0.892	19.556	0.022	0.022	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.022	-0.003	24.930	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.010	-0.005	26.881	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.013	0.000	28.060	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.860	0.913	27.689	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.741	-0.869	29.325	0.070	0.070	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.146	-0.109	32.122	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.887	0.955	33.301	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.021	0.028	35.476	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.054	0.017	35.345	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.035	-0.027	36.614	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.010	-0.009	35.960	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.048	-0.004	30.008	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.019	-0.014	32.256	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.039	0.027	34.008	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.086	-0.035	32.016	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.019	0.025	29.765	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.043	0.010	27.341	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.044	0.010	21.210	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.027	-0.036	24.610	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.934	-0.960	26.831	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.026	-0.017	30.500	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.025	0.012	32.897	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.866	-0.918	35.887	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.030	-0.024	36.427	0.006	0.006	0.000	0.000	0.000	0.000
223	A	223	THR	0	0.012	-0.009	32.487	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.030	-0.004	35.564	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.856	-0.937	37.735	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.840	-0.943	39.358	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.842	0.920	41.275	0.029	0.029	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.810	0.899	41.754	0.038	0.038	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.050	0.019	39.097	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.033	-0.018	40.881	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.903	-0.941	43.648	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.014	-0.003	37.341	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.017	0.005	38.245	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.970	0.998	42.203	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.024	0.002	45.181	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.835	0.929	40.867	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.018	0.004	43.499	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.026	-0.021	39.228	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.838	-0.932	43.003	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.049	-0.033	41.589	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.892	-0.959	41.190	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.052	0.002	39.619	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.952	0.968	35.868	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.038	0.000	30.738	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	TRP	0	-0.014	-0.001	32.913	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.059	-0.024	34.337	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.018	0.014	35.649	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.899	0.947	36.958	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.799	-0.912	32.595	0.099	0.099	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.884	-0.947	35.581	0.087	0.087	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.884	-0.950	38.225	0.042	0.042	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.900	0.967	31.769	-0.088	-0.088	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.867	0.927	33.275	-0.102	-0.102	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.987	0.992	34.699	-0.058	-0.058	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.032	0.022	34.215	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.046	0.024	30.233	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.953	-0.963	33.044	0.047	0.047	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.033	-0.014	35.444	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.037	0.012	32.095	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.014	0.012	30.772	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.013	-0.024	32.997	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	HIS	0	-0.038	-0.026	35.259	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	MET	0	0.028	0.011	29.319	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.011	-0.001	32.864	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.865	0.936	34.575	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	HIS	0	-0.038	-0.013	35.275	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.034	0.001	34.332	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.037	-0.013	29.662	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.035	0.014	26.177	0.011	0.011	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.953	0.968	23.102	-0.050	-0.050	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.841	-0.916	21.463	-0.120	-0.120	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.046	0.029	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.029	-0.026	25.307	0.007	0.007	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.884	-0.956	21.299	0.047	0.047	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.847	0.945	20.504	0.143	0.143	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.010	0.016	22.543	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.056	-0.034	25.547	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.005	21.903	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.844	-0.931	17.483	0.253	0.253	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.010	0.002	20.646	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.008	0.000	17.974	0.025	0.025	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.009	-0.001	21.402	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.002	-0.005	23.614	0.024	0.024	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.003	-0.009	25.174	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.039	-0.005	24.596	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.013	-0.004	25.607	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.015	-0.001	30.070	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.878	-0.952	32.014	0.085	0.085	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.001	-0.005	32.580	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.845	-0.913	31.261	0.031	0.031	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.002	-0.022	29.376	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.795	0.896	26.815	-0.048	-0.048	0.000	0.000	0.000	0.000
293	A	293	HIS	1	0.786	0.896	26.231	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.774	-0.889	23.705	0.050	0.050	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.052	0.028	20.017	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.934	0.959	20.635	0.014	0.014	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.801	-0.872	23.152	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.019	0.015	23.253	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.055	0.015	20.951	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.074	-0.045	22.889	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.028	-0.010	26.029	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.007	0.006	22.177	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.094	0.046	22.399	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.077	-0.032	25.550	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.035	-0.031	27.235	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.054	0.020	26.541	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.851	0.918	27.517	0.095	0.095	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.031	-0.003	30.040	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.045	-0.017	31.633	0.005	0.005	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.065	0.034	30.916	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.070	0.029	27.029	0.007	0.007	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.017	-0.001	26.673	0.007	0.007	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.001	0.007	28.297	0.010	0.010	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.036	0.014	26.687	0.011	0.011	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.011	-0.001	23.392	0.011	0.011	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.005	-0.001	25.305	0.016	0.016	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.033	-0.018	27.248	0.013	0.013	0.000	0.000	0.000	0.000
318	A	318	CYS	0	-0.047	-0.015	22.479	0.012	0.012	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.052	-0.015	23.785	0.020	0.020	0.000	0.000	0.000	0.000
320	A	320	GLY	0	-0.020	-0.001	25.902	0.014	0.014	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.873	-0.924	28.667	0.021	0.021	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.849	-0.951	31.582	0.038	0.038	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.899	-0.958	33.747	0.014	0.014	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.014	0.002	31.538	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.025	0.006	30.964	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.910	0.962	32.990	-0.030	-0.030	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.024	0.000	35.208	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.011	-0.007	32.217	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.834	0.925	33.345	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.887	0.943	36.231	0.014	0.014	0.000	0.000	0.000	0.000
331	A	331	MET	0	-0.013	0.007	34.578	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.024	-0.012	32.287	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.849	-0.939	36.924	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.856	-0.934	40.029	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	335	TYR	0	0.011	0.020	38.642	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.957	0.978	40.027	0.025	0.025	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.920	0.948	41.803	0.015	0.015	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.827	-0.917	44.409	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	339	GLN	0	-0.069	-0.031	39.738	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.059	-0.027	44.991	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	GLU	-1	-0.861	-0.932	47.710	-0.020	-0.020	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.006	0.001	48.384	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.919	0.943	44.293	0.035	0.035	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.873	0.960	51.259	0.019	0.019	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.040	0.010	53.648	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.008	0.005	53.062	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.011	0.006	54.305	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.039	-0.025	57.370	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.051	-0.030	58.376	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	TRP	0	0.066	0.030	57.516	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	ASN	0	-0.088	-0.046	61.172	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.026	-0.006	63.255	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	VAL	0	-0.014	-0.001	60.172	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.912	-0.962	62.814	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.939	-0.963	63.668	-0.031	-0.031	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.026	0.014	64.261	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-1.005	-1.018	66.012	-0.034	-0.034	0.000	0.000	0.000	0.000
358	A	358	HIS	0	0.033	0.020	62.457	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	ALA	0	0.013	0.008	59.507	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	TYR	0	0.014	0.024	58.950	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.001	0.005	58.626	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.001	-0.005	56.286	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.046	-0.059	56.772	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.017	-0.006	54.365	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.019	0.015	56.437	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.876	0.925	53.531	0.040	0.040	0.000	0.000	0.000	0.000
367	A	367	ASN	0	-0.065	-0.016	52.713	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.050	-0.021	49.229	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	ARG	1	1.003	1.013	41.779	0.051	0.051	0.000	0.000	0.000	0.000
370	A	370	ASP	-1	-0.719	-0.850	45.603	-0.059	-0.059	0.000	0.000	0.000	0.000
371	A	371	THR	0	-0.002	-0.024	41.699	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.071	-0.027	43.063	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.059	0.041	45.945	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	GLY	0	-0.014	-0.011	46.494	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	ILE	0	-0.030	-0.028	43.599	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.023	0.020	46.837	0.003	0.003	0.000	0.000	0.000	0.000
377	A	377	ALA	0	0.043	0.016	50.286	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	ASN	0	0.010	-0.013	46.718	0.002	0.002	0.000	0.000	0.000	0.000
379	A	379	MET	0	-0.071	-0.001	50.099	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.045	0.019	51.521	0.002	0.002	0.000	0.000	0.000	0.000
381	A	381	ILE	0	0.014	0.014	52.065	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	ASN	0	-0.026	-0.023	48.687	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ALA	0	-0.061	-0.020	52.817	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.030	-0.009	55.515	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	LEU	0	-0.069	-0.028	57.804	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.028	-0.006	57.687	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.826	-0.929	59.449	-0.032	-0.032	0.000	0.000	0.000	0.000
388	A	388	PRO	0	0.024	0.020	57.506	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.926	-0.968	57.467	-0.038	-0.038	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.805	0.917	59.812	0.031	0.031	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.030	-0.011	55.886	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	VAL	0	0.027	0.023	54.715	0.002	0.002	0.000	0.000	0.000	0.000
393	A	393	VAL	0	-0.023	-0.020	54.168	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	394	VAL	0	-0.036	-0.001	52.172	0.003	0.003	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.025	-0.023	52.955	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.011	0.003	51.103	0.003	0.003	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.801	-0.903	52.601	-0.043	-0.043	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.058	-0.031	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.910	-0.977	46.243	-0.049	-0.049	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-1.045	-1.005	43.373	-0.078	-0.078	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.849	-0.921	47.290	-0.058	-0.058	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.864	-0.932	50.847	-0.040	-0.040	0.000	0.000	0.000	0.000
403	A	403	ASN	0	-0.056	-0.038	54.214	0.004	0.004	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.010	0.017	50.337	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	VAL	0	0.033	0.017	53.504	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.889	0.952	45.108	0.062	0.062	0.000	0.000	0.000	0.000
407	A	407	GLY	0	0.040	0.000	50.838	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	SER	0	-0.136	-0.081	47.743	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.037	0.037	50.148	0.003	0.003	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.894	0.946	44.705	0.060	0.060	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.052	0.022	51.138	0.003	0.003	0.000	0.000	0.000	0.000
412	A	412	THR	0	0.005	-0.008	51.476	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.855	-0.949	49.453	-0.057	-0.057	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.936	0.971	53.321	0.034	0.034	0.000	0.000	0.000	0.000
415	A	415	ALA	0	0.015	0.012	56.050	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.019	-0.013	51.072	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	GLU	-1	-0.981	-0.968	55.650	-0.045	-0.045	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.862	0.941	58.163	0.041	0.041	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.016	-0.011	58.191	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	TYR	0	-0.075	-0.040	56.737	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	HIS	0	0.051	0.027	50.483	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.028	0.000	51.460	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	GLY	0	-0.042	-0.013	50.360	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.923	-0.986	51.132	-0.070	-0.070	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.024	0.018	53.918	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.021	-0.030	51.365	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.867	0.937	48.976	0.082	0.082	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.865	-0.931	53.740	-0.057	-0.057	0.000	0.000	0.000	0.000
429	A	429	VAL	0	-0.022	-0.012	57.301	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	-0.002	0.004	53.688	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.948	-0.961	55.682	-0.067	-0.067	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.888	0.943	56.993	0.054	0.054	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.044	-0.020	58.147	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLY	0	-0.036	0.000	57.177	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.032	-0.024	53.759	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.958	-0.978	47.458	-0.087	-0.087	0.000	0.000	0.000	0.000
437	A	437	GLY	0	0.058	0.010	50.049	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	GLY	0	-0.045	-0.010	48.805	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	439	GLY	0	-0.002	-0.004	46.042	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	HIS	0	-0.025	-0.016	42.637	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	441	ALA	0	0.055	0.029	47.341	0.002	0.002	0.000	0.000	0.000	0.000
442	A	442	ILE	0	0.076	0.047	47.288	0.002	0.002	0.000	0.000	0.000	0.000
443	A	443	ALA	0	-0.028	-0.029	46.230	0.003	0.003	0.000	0.000	0.000	0.000
444	A	444	ALA	0	-0.016	0.010	47.504	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	445	GLY	0	-0.034	-0.016	47.824	0.003	0.003	0.000	0.000	0.000	0.000
446	A	446	ILE	0	0.000	-0.007	48.784	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	447	ARG	1	0.934	0.988	48.163	0.075	0.075	0.000	0.000	0.000	0.000
448	A	448	PHE	0	0.024	-0.002	51.544	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.055	0.023	55.039	0.001	0.001	0.000	0.000	0.000	0.000
450	A	450	LYS	1	0.937	0.965	57.031	0.042	0.042	0.000	0.000	0.000	0.000
451	A	451	ASN	0	-0.060	-0.034	58.727	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	ARG	1	0.856	0.914	60.946	0.050	0.050	0.000	0.000	0.000	0.000
453	A	453	ILE	0	0.039	0.020	58.962	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.858	-0.925	61.586	-0.035	-0.035	0.000	0.000	0.000	0.000
455	A	455	GLU	-1	-0.898	-0.937	63.546	-0.045	-0.045	0.000	0.000	0.000	0.000
456	A	456	PHE	0	0.017	0.000	56.382	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	457	ILE	0	0.038	0.023	61.296	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.936	0.987	62.862	0.040	0.040	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.036	-0.024	61.950	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	PHE	0	0.020	0.008	56.178	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	ASN	0	0.021	-0.007	60.759	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.938	-0.974	63.472	-0.042	-0.042	0.000	0.000	0.000	0.000
463	A	463	ALA	0	-0.059	-0.042	59.764	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	LEU	0	-0.023	-0.014	57.612	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.017	0.018	61.307	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	ARG	1	0.810	0.921	61.746	0.051	0.051	0.000	0.000	0.000	0.000
467	A	467	GLN	0	0.009	0.032	57.532	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)