FMO DATABASE

FMODB ID: 5313Z

Calculation Name: 3NJT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NJT

Chain ID: A

ChEMBL ID:

UniProt ID: P35077

Base Structure: X-ray

Registration Date: 2023-06-20

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	450
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7637385.442388
FMO2-HF: Nuclear repulsion	7461388.615751
FMO2-HF: Total energy	-175996.826637
FMO2-MP2: Total energy	-176517.45645

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.262	-7.878	1.995	-2.203	-3.177	0.011

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.032

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	5	LEU	0	0.115	0.067	3.853	-3.160	-0.635	-0.012	-1.243	-1.271	-0.001
4	A	6	PRO	0	-0.017	0.039	2.622	-2.615	-1.823	2.008	-0.956	-1.844	0.012
5	A	7	GLY	0	0.015	-0.011	5.547	-0.819	-0.752	-0.001	-0.004	-0.062	0.000
6	A	8	ALA	0	0.045	0.002	8.180	-0.334	-0.334	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.864	0.941	8.324	-1.171	-1.171	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.859	-0.935	10.092	0.199	0.199	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.019	0.005	11.921	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.010	-0.018	13.020	0.062	0.062	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.802	0.953	14.110	-0.442	-0.442	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.031	0.025	15.944	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.825	-0.901	17.999	0.430	0.430	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-1.007	-1.020	18.129	0.390	0.390	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.853	0.921	16.670	-0.246	-0.246	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.030	-0.007	21.460	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.948	0.991	20.016	-0.394	-0.394	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.832	0.900	24.486	-0.177	-0.177	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.865	-0.894	25.319	0.119	0.119	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.042	-0.019	27.216	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.015	0.001	28.176	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.022	0.012	28.612	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.839	0.909	31.584	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.876	-0.918	33.919	0.120	0.120	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.058	-0.031	33.700	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.820	-0.897	34.766	0.063	0.063	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.727	0.856	37.695	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.015	0.011	39.926	0.002	0.002	0.000	0.000	0.000	0.000
29	A	62	HIS	0	-0.051	-0.033	77.038	0.000	0.000	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.023	-0.011	72.220	0.000	0.000	0.000	0.000	0.000	0.000
31	A	64	VAL	0	0.047	-0.016	71.140	0.000	0.000	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.897	-0.921	69.077	0.023	0.023	0.000	0.000	0.000	0.000
33	A	66	LEU	0	-0.001	0.003	64.815	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	ASP	-1	-0.911	-0.948	66.124	0.031	0.031	0.000	0.000	0.000	0.000
35	A	68	PHE	0	-0.009	-0.018	61.082	0.001	0.001	0.000	0.000	0.000	0.000
36	A	69	GLY	0	0.059	0.032	62.615	0.000	0.000	0.000	0.000	0.000	0.000
37	A	70	VAL	0	0.013	-0.025	59.903	0.000	0.000	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.948	-0.968	56.726	0.048	0.048	0.000	0.000	0.000	0.000
39	A	72	GLY	0	0.040	-0.017	56.372	0.002	0.002	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.894	0.967	56.475	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	74	LEU	0	-0.025	-0.035	57.762	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.057	0.028	55.523	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	ASP	-1	-0.926	-0.966	57.250	0.032	0.032	0.000	0.000	0.000	0.000
44	A	77	PRO	0	-0.056	-0.041	59.244	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.129	0.056	62.434	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	PRO	0	0.006	0.004	62.838	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	80	LEU	0	0.020	0.023	63.101	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.037	-0.008	66.866	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	82	GLN	0	-0.066	-0.016	67.491	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.925	-0.960	70.523	0.015	0.015	0.000	0.000	0.000	0.000
51	A	84	TYR	0	-0.020	-0.016	71.569	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	85	LEU	0	-0.037	-0.012	71.576	0.000	0.000	0.000	0.000	0.000	0.000
53	A	86	ASN	0	-0.042	-0.029	75.669	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.929	0.990	76.142	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	88	PRO	0	-0.025	-0.033	80.899	0.000	0.000	0.000	0.000	0.000	0.000
56	A	89	LEU	0	0.040	0.036	81.056	0.000	0.000	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.797	-0.892	81.173	0.016	0.016	0.000	0.000	0.000	0.000
58	A	91	ASN	0	-0.001	-0.008	80.779	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.925	-0.962	79.236	0.019	0.019	0.000	0.000	0.000	0.000
60	A	93	GLN	0	0.095	0.012	77.452	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	LEU	0	-0.070	-0.021	76.109	0.001	0.001	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.001	0.016	74.881	0.001	0.001	0.000	0.000	0.000	0.000
63	A	96	LEU	0	-0.012	-0.012	73.184	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	LEU	0	0.019	0.015	71.389	0.001	0.001	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.028	-0.015	70.672	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.949	0.975	69.586	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.000	-0.006	67.867	0.001	0.001	0.000	0.000	0.000	0.000
68	A	101	LEU	0	0.011	0.010	65.784	0.001	0.001	0.000	0.000	0.000	0.000
69	A	102	SER	0	-0.071	-0.036	64.617	0.001	0.001	0.000	0.000	0.000	0.000
70	A	103	ALA	0	0.024	0.009	64.045	0.002	0.002	0.000	0.000	0.000	0.000
71	A	104	ALA	0	0.042	0.025	60.935	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	LEU	0	0.005	0.000	59.624	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	TYR	0	0.003	-0.003	59.491	0.002	0.002	0.000	0.000	0.000	0.000
74	A	107	ASP	-1	-0.920	-0.954	57.417	0.034	0.034	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.830	0.919	54.927	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	109	GLY	0	0.010	0.006	54.605	0.002	0.002	0.000	0.000	0.000	0.000
77	A	110	TYR	0	-0.028	-0.011	54.601	0.002	0.002	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.011	-0.022	58.163	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	THR	0	-0.004	0.004	60.093	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	113	SER	0	0.020	0.022	61.174	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ILE	0	0.007	0.006	63.575	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.002	0.018	66.650	0.000	0.000	0.000	0.000	0.000	0.000
83	A	116	THR	0	-0.016	-0.005	68.723	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	117	PHE	0	0.057	0.008	72.240	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.022	-0.020	73.668	0.001	0.001	0.000	0.000	0.000	0.000
86	A	119	PRO	0	0.002	-0.001	76.354	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.019	0.028	77.958	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	121	GLY	0	-0.014	0.017	79.212	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	VAL	0	-0.040	-0.051	78.433	0.000	0.000	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.044	-0.026	78.154	0.000	0.000	0.000	0.000	0.000	0.000
91	A	124	ASP	-1	-0.853	-0.930	79.302	0.016	0.016	0.000	0.000	0.000	0.000
92	A	125	GLY	0	-0.074	-0.021	79.927	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	VAL	0	-0.016	0.008	74.629	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	LEU	0	-0.011	0.018	74.078	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	LYS	1	0.871	0.918	72.781	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	129	LEU	0	0.009	0.007	70.442	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.960	0.971	68.741	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	131	VAL	0	-0.006	0.018	63.136	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	GLU	-1	-0.927	-0.949	66.352	0.031	0.031	0.000	0.000	0.000	0.000
100	A	133	TRP	0	-0.020	-0.030	59.518	0.001	0.001	0.000	0.000	0.000	0.000
101	A	134	GLY	0	0.065	0.045	62.284	0.000	0.000	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.870	0.962	59.681	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	136	ILE	0	-0.017	-0.015	55.204	0.000	0.000	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.935	0.993	59.322	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.023	-0.024	57.971	0.001	0.001	0.000	0.000	0.000	0.000
106	A	139	TRP	0	-0.044	-0.032	51.139	0.001	0.001	0.000	0.000	0.000	0.000
107	A	140	LEU	0	-0.039	-0.003	57.173	0.000	0.000	0.000	0.000	0.000	0.000
108	A	141	ILE	0	0.037	0.010	53.326	0.002	0.002	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.884	-0.953	55.107	0.067	0.067	0.000	0.000	0.000	0.000
110	A	143	GLY	0	0.001	0.004	57.649	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.949	0.980	58.130	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	145	PRO	0	0.002	0.015	58.959	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.033	-0.018	52.847	0.002	0.002	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.951	-0.988	56.139	0.057	0.057	0.000	0.000	0.000	0.000
115	A	148	GLY	0	0.007	0.021	54.783	0.001	0.001	0.000	0.000	0.000	0.000
116	A	149	THR	0	0.007	-0.032	49.739	0.001	0.001	0.000	0.000	0.000	0.000
117	A	150	ARG	1	0.912	0.959	43.254	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	151	ASP	-1	-0.798	-0.901	48.011	0.084	0.084	0.000	0.000	0.000	0.000
119	A	152	ARG	1	0.933	0.976	50.291	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	153	MET	0	-0.039	-0.018	44.664	0.000	0.000	0.000	0.000	0.000	0.000
121	A	154	MET	0	0.022	0.025	45.686	0.003	0.003	0.000	0.000	0.000	0.000
122	A	155	VAL	0	0.065	0.017	46.514	0.002	0.002	0.000	0.000	0.000	0.000
123	A	156	PHE	0	-0.052	0.000	44.110	0.000	0.000	0.000	0.000	0.000	0.000
124	A	157	SER	0	-0.026	-0.051	41.882	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ALA	0	-0.010	-0.008	44.189	0.001	0.001	0.000	0.000	0.000	0.000
126	A	159	MET	0	-0.047	-0.022	46.203	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	160	PRO	0	-0.038	-0.003	44.687	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	161	GLY	0	0.013	-0.006	47.880	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	162	TRP	0	-0.028	-0.016	50.562	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	163	GLN	0	-0.019	-0.015	52.982	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	164	ASP	-1	-0.827	-0.904	55.891	0.049	0.049	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.863	0.942	50.123	-0.064	-0.064	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.020	0.003	56.336	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	LEU	0	-0.049	-0.026	55.811	0.002	0.002	0.000	0.000	0.000	0.000
135	A	168	ASN	0	0.012	-0.009	52.781	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	VAL	0	0.058	0.029	52.506	0.003	0.003	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.013	0.015	48.729	0.003	0.003	0.000	0.000	0.000	0.000
138	A	171	ASP	-1	-0.915	-0.959	48.440	0.067	0.067	0.000	0.000	0.000	0.000
139	A	172	ILE	0	-0.001	-0.012	48.925	0.004	0.004	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.942	-0.984	46.961	0.071	0.071	0.000	0.000	0.000	0.000
141	A	174	GLN	0	-0.113	-0.095	42.174	0.005	0.005	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.003	0.021	44.795	0.006	0.006	0.000	0.000	0.000	0.000
143	A	176	ILE	0	0.051	0.024	46.349	0.004	0.004	0.000	0.000	0.000	0.000
144	A	177	TYR	0	-0.103	-0.034	38.055	0.005	0.005	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.005	0.006	41.283	0.007	0.007	0.000	0.000	0.000	0.000
146	A	179	ILE	0	-0.007	-0.002	41.841	0.006	0.006	0.000	0.000	0.000	0.000
147	A	180	ASN	0	0.004	0.001	43.256	0.003	0.003	0.000	0.000	0.000	0.000
148	A	181	ASN	0	0.041	0.032	38.475	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	182	GLY	0	-0.034	-0.018	38.081	0.009	0.009	0.000	0.000	0.000	0.000
150	A	183	GLY	0	-0.098	-0.057	39.749	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	LYS	1	0.781	0.880	41.107	-0.108	-0.108	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.040	-0.039	43.884	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	GLY	0	0.019	0.007	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ASN	0	-0.019	0.004	49.402	0.001	0.001	0.000	0.000	0.000	0.000
155	A	188	ILE	0	0.047	0.016	51.143	0.001	0.001	0.000	0.000	0.000	0.000
156	A	189	THR	0	-0.073	-0.026	54.131	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	190	ILE	0	0.030	0.005	57.143	0.001	0.001	0.000	0.000	0.000	0.000
158	A	191	VAL	0	-0.007	0.009	59.712	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	192	PRO	0	-0.004	-0.001	62.932	0.001	0.001	0.000	0.000	0.000	0.000
160	A	193	ALA	0	0.005	-0.012	64.379	0.001	0.001	0.000	0.000	0.000	0.000
161	A	194	ASP	-1	-0.834	-0.919	66.331	0.041	0.041	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-1.001	-1.011	67.894	0.038	0.038	0.000	0.000	0.000	0.000
163	A	196	TYR	0	-0.027	-0.029	68.639	0.000	0.000	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.026	0.014	66.841	0.001	0.001	0.000	0.000	0.000	0.000
165	A	198	TYR	0	-0.021	-0.013	62.079	0.001	0.001	0.000	0.000	0.000	0.000
166	A	199	SER	0	-0.007	0.000	61.044	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	200	TYR	0	-0.005	-0.020	60.336	0.002	0.002	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.046	-0.013	53.899	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	202	ASP	-1	-0.833	-0.940	57.230	0.057	0.057	0.000	0.000	0.000	0.000
170	A	203	LEU	0	-0.055	-0.022	50.013	0.001	0.001	0.000	0.000	0.000	0.000
171	A	204	GLN	0	0.044	0.027	53.449	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.044	-0.018	48.355	0.004	0.004	0.000	0.000	0.000	0.000
173	A	206	GLN	0	-0.023	0.018	49.291	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.980	0.968	46.031	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.884	0.930	40.089	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.022	0.020	45.653	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	LEU	0	0.019	0.000	41.706	0.003	0.003	0.000	0.000	0.000	0.000
178	A	211	PRO	0	0.038	0.021	37.213	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.903	0.956	35.729	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	213	VAL	0	0.012	0.015	33.301	0.012	0.012	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.002	-0.010	31.044	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	215	LEU	0	-0.001	-0.007	29.593	0.019	0.019	0.000	0.000	0.000	0.000
183	A	216	GLY	0	0.033	0.016	28.438	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	217	MET	0	-0.025	-0.005	26.019	0.017	0.017	0.000	0.000	0.000	0.000
185	A	218	ASP	-1	-0.802	-0.916	21.964	0.199	0.199	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.036	0.000	22.094	0.009	0.009	0.000	0.000	0.000	0.000
187	A	220	SER	0	0.043	0.033	16.388	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	229	ARG	1	0.998	0.985	19.160	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	230	TYR	0	-0.007	-0.008	20.010	0.024	0.024	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.984	0.996	18.604	-0.310	-0.310	0.000	0.000	0.000	0.000
191	A	232	TYR	0	-0.010	0.003	21.570	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	233	ASN	0	-0.042	-0.024	23.133	0.033	0.033	0.000	0.000	0.000	0.000
193	A	234	ALA	0	0.018	0.007	25.008	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	235	SER	0	-0.058	-0.025	26.779	0.021	0.021	0.000	0.000	0.000	0.000
195	A	236	VAL	0	0.060	0.037	28.994	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.038	-0.022	31.227	0.010	0.010	0.000	0.000	0.000	0.000
197	A	238	ALA	0	0.003	0.001	33.587	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	239	ASN	0	-0.011	-0.017	35.944	0.007	0.007	0.000	0.000	0.000	0.000
199	A	240	ASP	-1	-0.791	-0.877	38.594	0.112	0.112	0.000	0.000	0.000	0.000
200	A	241	LEU	0	-0.022	0.003	36.236	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	242	LEU	0	0.003	-0.019	37.640	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	243	GLY	0	-0.010	0.012	40.825	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	244	LEU	0	-0.026	-0.021	40.560	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	245	ASN	0	0.032	0.003	40.527	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	ASP	-1	-0.761	-0.867	36.495	0.144	0.144	0.000	0.000	0.000	0.000
206	A	247	THR	0	-0.029	-0.023	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.013	-0.009	31.069	0.010	0.010	0.000	0.000	0.000	0.000
208	A	249	GLY	0	-0.002	-0.005	29.889	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	250	LEU	0	0.009	-0.005	26.881	0.020	0.020	0.000	0.000	0.000	0.000
210	A	251	TYR	0	-0.006	-0.010	23.836	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	252	ILE	0	0.028	0.014	22.493	0.038	0.038	0.000	0.000	0.000	0.000
212	A	253	GLY	0	0.001	-0.021	21.254	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	254	ASN	0	-0.030	-0.014	18.822	0.055	0.055	0.000	0.000	0.000	0.000
214	A	255	ARG	1	0.831	0.925	15.058	-0.530	-0.530	0.000	0.000	0.000	0.000
215	A	256	TYR	0	-0.023	-0.001	19.126	0.016	0.016	0.000	0.000	0.000	0.000
216	A	257	TYR	0	-0.023	-0.022	14.716	0.040	0.040	0.000	0.000	0.000	0.000
217	A	258	ARG	1	0.971	1.003	21.005	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	259	ASP	-1	-0.875	-0.965	18.916	0.213	0.213	0.000	0.000	0.000	0.000
219	A	260	ALA	0	-0.007	0.031	19.012	0.047	0.047	0.000	0.000	0.000	0.000
220	A	261	GLY	0	0.014	-0.022	19.126	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	262	HIS	0	-0.058	-0.078	15.218	0.075	0.075	0.000	0.000	0.000	0.000
222	A	263	ASP	-1	-0.735	-0.843	14.065	0.499	0.499	0.000	0.000	0.000	0.000
223	A	264	ALA	0	-0.085	-0.064	14.140	-0.076	-0.076	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.793	-0.878	13.070	0.922	0.922	0.000	0.000	0.000	0.000
225	A	266	ARG	1	0.967	0.955	15.133	-0.625	-0.625	0.000	0.000	0.000	0.000
226	A	267	ASN	0	-0.083	-0.032	16.226	0.076	0.076	0.000	0.000	0.000	0.000
227	A	268	TYR	0	0.040	0.027	18.179	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	269	ASP	-1	-0.851	-0.928	20.193	0.514	0.514	0.000	0.000	0.000	0.000
229	A	270	LEU	0	-0.022	0.017	22.544	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	271	MET	0	0.001	0.001	25.206	0.015	0.015	0.000	0.000	0.000	0.000
231	A	272	TYR	0	-0.061	-0.044	27.543	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	273	SER	0	0.001	-0.015	30.845	0.000	0.000	0.000	0.000	0.000	0.000
233	A	274	VAL	0	0.043	0.018	33.196	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	275	PRO	0	-0.012	0.017	36.517	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	LEU	0	0.027	0.042	38.848	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	277	GLY	0	0.046	0.023	41.577	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	278	ARG	1	0.949	0.971	41.575	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	279	THR	0	-0.126	-0.047	38.255	0.004	0.004	0.000	0.000	0.000	0.000
239	A	280	ARG	1	0.970	0.983	31.671	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	281	LEU	0	0.003	0.007	33.123	0.005	0.005	0.000	0.000	0.000	0.000
241	A	282	ASP	-1	-0.838	-0.904	28.803	0.185	0.185	0.000	0.000	0.000	0.000
242	A	283	LEU	0	0.029	-0.002	27.505	0.009	0.009	0.000	0.000	0.000	0.000
243	A	284	GLN	0	0.004	-0.012	23.232	0.022	0.022	0.000	0.000	0.000	0.000
244	A	285	THR	0	-0.031	-0.023	22.080	0.003	0.003	0.000	0.000	0.000	0.000
245	A	286	GLY	0	0.043	0.045	19.588	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	287	TYR	0	-0.127	-0.127	16.500	0.058	0.058	0.000	0.000	0.000	0.000
247	A	288	SER	0	0.039	0.011	13.595	0.019	0.019	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.059	-0.038	12.877	0.062	0.062	0.000	0.000	0.000	0.000
249	A	290	TYR	0	-0.011	0.026	6.030	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	291	ARG	1	0.880	0.936	11.438	-0.527	-0.527	0.000	0.000	0.000	0.000
251	A	292	ASN	0	-0.022	0.014	9.139	0.131	0.131	0.000	0.000	0.000	0.000
252	A	293	LEU	0	0.049	0.033	10.885	0.089	0.089	0.000	0.000	0.000	0.000
253	A	294	LEU	0	-0.002	0.021	9.517	-0.034	-0.034	0.000	0.000	0.000	0.000
254	A	302	GLN	0	0.008	-0.007	12.389	0.030	0.030	0.000	0.000	0.000	0.000
255	A	303	SER	0	-0.033	-0.017	7.857	0.200	0.200	0.000	0.000	0.000	0.000
256	A	304	ALA	0	0.034	0.020	9.580	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	305	GLY	0	0.016	-0.022	8.667	0.344	0.344	0.000	0.000	0.000	0.000
258	A	306	ASN	0	0.013	0.050	9.536	-0.422	-0.422	0.000	0.000	0.000	0.000
259	A	307	SER	0	-0.072	-0.035	11.192	0.073	0.073	0.000	0.000	0.000	0.000
260	A	308	ARG	1	1.013	0.991	13.124	-0.688	-0.688	0.000	0.000	0.000	0.000
261	A	309	SER	0	-0.068	-0.030	16.250	0.012	0.012	0.000	0.000	0.000	0.000
262	A	310	PHE	0	0.080	0.036	18.364	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.044	-0.007	21.492	0.013	0.013	0.000	0.000	0.000	0.000
264	A	312	LEU	0	0.043	0.021	23.578	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.913	0.957	26.794	-0.187	-0.187	0.000	0.000	0.000	0.000
266	A	314	ALA	0	0.076	0.063	28.938	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	315	THR	0	-0.055	-0.032	31.810	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	316	ARG	1	1.013	0.997	33.958	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	317	LEU	0	-0.028	-0.005	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	318	LEU	0	-0.036	-0.035	39.375	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	319	TYR	0	-0.026	-0.009	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	320	ARG	1	0.925	0.983	42.785	-0.072	-0.072	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.765	-0.874	45.091	0.043	0.043	0.000	0.000	0.000	0.000
274	A	322	THR	0	0.022	0.010	47.421	0.003	0.003	0.000	0.000	0.000	0.000
275	A	323	ARG	1	0.877	0.930	45.813	-0.042	-0.042	0.000	0.000	0.000	0.000
276	A	324	SER	0	-0.006	-0.035	42.702	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	325	GLN	0	0.028	0.054	38.133	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	326	PHE	0	0.041	0.021	37.680	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	327	SER	0	-0.033	-0.041	35.860	0.002	0.002	0.000	0.000	0.000	0.000
280	A	328	VAL	0	0.032	0.028	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	329	TYR	0	-0.117	-0.078	27.184	0.013	0.013	0.000	0.000	0.000	0.000
282	A	330	GLY	0	0.029	0.025	29.753	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	331	GLY	0	-0.030	-0.019	26.720	0.003	0.003	0.000	0.000	0.000	0.000
284	A	332	LEU	0	-0.003	0.007	23.855	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	333	LYS	1	0.932	0.956	18.052	-0.378	-0.378	0.000	0.000	0.000	0.000
286	A	334	LEU	0	0.037	0.023	18.847	0.001	0.001	0.000	0.000	0.000	0.000
287	A	335	ARG	1	0.860	0.916	12.989	-0.610	-0.610	0.000	0.000	0.000	0.000
288	A	336	GLN	0	0.031	0.010	14.213	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	337	ASN	0	-0.071	-0.040	9.031	-0.097	-0.097	0.000	0.000	0.000	0.000
290	A	338	LYS	1	0.981	0.992	10.482	-0.919	-0.919	0.000	0.000	0.000	0.000
291	A	339	ASN	0	-0.015	-0.014	6.120	0.995	0.995	0.000	0.000	0.000	0.000
292	A	340	TYR	0	0.005	0.014	8.101	-0.301	-0.301	0.000	0.000	0.000	0.000
293	A	341	LEU	0	0.092	0.061	6.402	0.211	0.211	0.000	0.000	0.000	0.000
294	A	351	LYS	1	0.963	0.991	4.959	-2.503	-2.503	0.000	0.000	0.000	0.000
295	A	352	HIS	0	0.042	0.012	11.996	0.090	0.090	0.000	0.000	0.000	0.000
296	A	353	TYR	0	-0.044	-0.032	9.462	0.079	0.079	0.000	0.000	0.000	0.000
297	A	354	SER	0	0.025	0.015	15.380	0.006	0.006	0.000	0.000	0.000	0.000
298	A	355	ASP	-1	-0.860	-0.916	17.584	0.393	0.393	0.000	0.000	0.000	0.000
299	A	356	VAL	0	0.045	0.021	20.498	0.002	0.002	0.000	0.000	0.000	0.000
300	A	357	THR	0	-0.087	-0.057	22.980	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	358	VAL	0	0.046	0.026	25.351	0.001	0.001	0.000	0.000	0.000	0.000
302	A	359	GLY	0	-0.010	-0.007	28.602	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	360	MET	0	0.007	0.019	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	361	GLN	0	0.005	-0.004	30.859	0.003	0.003	0.000	0.000	0.000	0.000
305	A	362	TYR	0	-0.006	-0.009	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	363	SER	0	0.012	0.019	35.958	0.001	0.001	0.000	0.000	0.000	0.000
307	A	364	THR	0	0.011	-0.012	38.177	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	365	GLN	0	0.062	0.064	41.240	0.003	0.003	0.000	0.000	0.000	0.000
309	A	366	ARG	1	0.928	0.960	41.854	-0.041	-0.041	0.000	0.000	0.000	0.000
310	A	367	GLY	0	0.013	0.017	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	368	ALA	0	0.029	0.009	45.094	0.003	0.003	0.000	0.000	0.000	0.000
312	A	369	ASN	0	-0.069	-0.050	41.758	0.001	0.001	0.000	0.000	0.000	0.000
313	A	370	ALA	0	0.005	0.018	39.109	0.000	0.000	0.000	0.000	0.000	0.000
314	A	371	TYR	0	0.008	-0.002	37.225	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	372	PHE	0	0.025	0.003	29.901	0.003	0.003	0.000	0.000	0.000	0.000
316	A	373	GLY	0	0.016	-0.002	32.127	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	374	ASP	-1	-0.859	-0.911	28.905	0.128	0.128	0.000	0.000	0.000	0.000
318	A	375	LEU	0	-0.002	0.007	28.807	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	376	SER	0	-0.004	-0.002	25.332	0.013	0.013	0.000	0.000	0.000	0.000
320	A	377	PHE	0	0.063	0.022	25.238	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	378	THR	0	-0.001	0.013	20.756	0.019	0.019	0.000	0.000	0.000	0.000
322	A	379	ARG	1	0.864	0.936	21.668	-0.103	-0.103	0.000	0.000	0.000	0.000
323	A	380	GLY	0	0.061	0.032	19.806	0.026	0.026	0.000	0.000	0.000	0.000
324	A	381	VAL	0	-0.023	-0.053	20.394	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	382	GLY	0	-0.054	-0.062	23.187	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	383	VAL	0	0.079	0.117	22.525	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	398	GLY	0	0.059	0.018	15.826	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	399	ASN	0	-0.041	-0.015	17.455	0.052	0.052	0.000	0.000	0.000	0.000
329	A	400	VAL	0	-0.003	-0.008	16.135	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	401	SER	0	-0.006	-0.014	19.019	0.015	0.015	0.000	0.000	0.000	0.000
331	A	402	ARG	1	0.889	0.948	16.621	-0.264	-0.264	0.000	0.000	0.000	0.000
332	A	403	PHE	0	0.042	0.026	21.411	0.018	0.018	0.000	0.000	0.000	0.000
333	A	404	ASN	0	-0.037	-0.049	20.912	0.015	0.015	0.000	0.000	0.000	0.000
334	A	405	GLY	0	0.041	0.031	24.118	0.002	0.002	0.000	0.000	0.000	0.000
335	A	406	SER	0	-0.019	-0.009	25.327	0.007	0.007	0.000	0.000	0.000	0.000
336	A	407	LEU	0	-0.022	0.009	27.566	0.004	0.004	0.000	0.000	0.000	0.000
337	A	408	ALA	0	0.036	0.018	30.318	0.001	0.001	0.000	0.000	0.000	0.000
338	A	409	TRP	0	0.015	0.006	32.684	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	410	THR	0	0.002	0.011	35.526	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	411	ARG	1	0.943	0.989	37.895	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	412	TYR	0	-0.033	-0.012	41.304	0.000	0.000	0.000	0.000	0.000	0.000
342	A	413	MET	0	0.004	-0.006	43.366	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	414	ALA	0	0.063	0.025	46.026	0.002	0.002	0.000	0.000	0.000	0.000
344	A	415	LEU	0	-0.018	-0.021	46.717	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	416	ALA	0	0.012	0.012	50.190	0.000	0.000	0.000	0.000	0.000	0.000
346	A	417	GLY	0	0.027	0.020	51.907	0.000	0.000	0.000	0.000	0.000	0.000
347	A	418	GLN	0	0.058	0.017	47.269	0.004	0.004	0.000	0.000	0.000	0.000
348	A	419	PRO	0	-0.067	-0.026	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	420	ILE	0	-0.003	0.015	41.332	0.002	0.002	0.000	0.000	0.000	0.000
350	A	421	GLN	0	-0.024	-0.030	39.160	0.005	0.005	0.000	0.000	0.000	0.000
351	A	422	TRP	0	0.019	0.021	35.784	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	423	ALA	0	-0.002	-0.006	33.576	0.002	0.002	0.000	0.000	0.000	0.000
353	A	424	SER	0	-0.010	-0.005	32.368	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	425	GLN	0	0.014	0.008	26.563	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	426	LEU	0	-0.013	-0.005	27.439	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	427	GLY	0	-0.006	-0.021	24.484	0.016	0.016	0.000	0.000	0.000	0.000
357	A	428	PHE	0	-0.019	-0.017	22.718	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	429	GLN	0	0.006	0.005	16.445	0.037	0.037	0.000	0.000	0.000	0.000
359	A	430	TYR	0	0.093	0.031	21.093	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	431	SER	0	-0.032	-0.035	18.551	0.030	0.030	0.000	0.000	0.000	0.000
361	A	432	ARG	1	0.963	0.989	17.956	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	433	GLN	0	0.046	0.056	14.225	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	434	GLN	0	-0.029	-0.037	13.125	0.093	0.093	0.000	0.000	0.000	0.000
364	A	435	LEU	0	0.020	0.006	7.366	-0.053	-0.053	0.000	0.000	0.000	0.000
365	A	436	LEU	0	0.076	0.033	5.448	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	437	ASN	0	-0.077	-0.052	8.980	0.110	0.110	0.000	0.000	0.000	0.000
367	A	438	SER	0	0.015	0.035	10.192	-0.041	-0.041	0.000	0.000	0.000	0.000
368	A	439	TYR	0	0.072	0.006	12.567	0.084	0.084	0.000	0.000	0.000	0.000
369	A	440	GLN	0	-0.061	-0.042	11.834	-0.106	-0.106	0.000	0.000	0.000	0.000
370	A	441	ILE	0	0.083	0.039	15.109	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	464	VAL	0	-0.031	-0.025	15.694	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	465	TYR	0	0.026	0.002	8.168	0.082	0.082	0.000	0.000	0.000	0.000
373	A	466	LEU	0	-0.045	-0.010	12.036	-0.087	-0.087	0.000	0.000	0.000	0.000
374	A	467	SER	0	0.040	0.018	10.359	0.112	0.112	0.000	0.000	0.000	0.000
375	A	468	ASN	0	0.031	-0.051	11.291	-0.084	-0.084	0.000	0.000	0.000	0.000
376	A	469	THR	0	-0.012	0.000	12.918	0.061	0.061	0.000	0.000	0.000	0.000
377	A	470	LEU	0	-0.063	0.027	15.207	0.046	0.046	0.000	0.000	0.000	0.000
378	A	471	THR	0	-0.093	-0.066	17.523	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	472	VAL	0	0.081	0.043	20.557	0.021	0.021	0.000	0.000	0.000	0.000
380	A	473	PRO	0	-0.034	0.015	22.104	-0.020	-0.020	0.000	0.000	0.000	0.000
381	A	474	VAL	0	0.014	-0.004	24.124	0.011	0.011	0.000	0.000	0.000	0.000
382	A	475	GLN	0	0.047	0.022	26.669	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	476	PHE	0	-0.040	-0.033	28.267	0.004	0.004	0.000	0.000	0.000	0.000
384	A	477	SER	0	0.012	0.008	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	478	LEU	0	-0.008	0.012	33.418	0.002	0.002	0.000	0.000	0.000	0.000
386	A	479	LEU	0	-0.021	-0.031	35.191	0.001	0.001	0.000	0.000	0.000	0.000
387	A	480	GLY	0	0.036	0.034	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	481	LYS	1	0.935	0.948	39.289	-0.060	-0.060	0.000	0.000	0.000	0.000
389	A	482	GLN	0	0.048	-0.004	42.247	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	483	ALA	0	0.072	0.042	44.934	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	484	SER	0	-0.074	-0.076	41.756	0.001	0.001	0.000	0.000	0.000	0.000
392	A	485	VAL	0	-0.010	0.039	40.415	0.004	0.004	0.000	0.000	0.000	0.000
393	A	486	ALA	0	0.010	-0.011	38.392	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	487	PRO	0	-0.006	0.016	37.291	0.004	0.004	0.000	0.000	0.000	0.000
395	A	488	PHE	0	-0.030	-0.022	30.960	0.002	0.002	0.000	0.000	0.000	0.000
396	A	489	VAL	0	0.003	0.005	34.260	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	490	GLY	0	0.022	0.005	31.464	0.006	0.006	0.000	0.000	0.000	0.000
398	A	491	ALA	0	-0.004	0.008	30.531	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	492	ASP	-1	-0.888	-0.942	25.879	0.021	0.021	0.000	0.000	0.000	0.000
400	A	493	VAL	0	0.001	-0.015	25.949	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	494	GLY	0	-0.025	-0.001	22.685	0.014	0.014	0.000	0.000	0.000	0.000
402	A	495	ALA	0	-0.039	-0.027	21.543	-0.021	-0.021	0.000	0.000	0.000	0.000
403	A	496	LEU	0	-0.026	-0.008	15.486	0.030	0.030	0.000	0.000	0.000	0.000
404	A	497	LYS	1	0.989	0.995	18.621	0.138	0.138	0.000	0.000	0.000	0.000
405	A	498	SER	0	0.007	0.012	14.117	0.038	0.038	0.000	0.000	0.000	0.000
406	A	499	ASN	0	-0.088	-0.007	15.813	0.030	0.030	0.000	0.000	0.000	0.000
407	A	500	HIS	0	0.131	-0.018	10.323	0.016	0.016	0.000	0.000	0.000	0.000
408	A	501	PRO	0	-0.081	-0.014	14.367	0.059	0.059	0.000	0.000	0.000	0.000
409	A	502	ASP	-1	-0.858	-0.924	15.926	-0.520	-0.520	0.000	0.000	0.000	0.000
410	A	503	ALA	0	-0.032	-0.016	18.142	0.019	0.019	0.000	0.000	0.000	0.000
411	A	504	ARG	1	0.982	0.990	11.784	0.657	0.657	0.000	0.000	0.000	0.000
412	A	505	THR	0	-0.034	-0.038	18.620	0.026	0.026	0.000	0.000	0.000	0.000
413	A	506	ILE	0	-0.005	0.022	15.192	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	507	ARG	1	0.988	0.984	19.518	0.142	0.142	0.000	0.000	0.000	0.000
415	A	508	MET	0	-0.052	-0.005	16.405	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	509	ALA	0	0.030	0.002	22.509	0.013	0.013	0.000	0.000	0.000	0.000
417	A	510	GLY	0	0.003	0.019	25.103	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	511	LEU	0	0.016	0.038	27.003	0.008	0.008	0.000	0.000	0.000	0.000
419	A	512	ALA	0	0.030	-0.011	28.175	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	513	ALA	0	-0.011	-0.006	30.189	0.000	0.000	0.000	0.000	0.000	0.000
421	A	514	GLY	0	0.012	-0.008	32.109	0.001	0.001	0.000	0.000	0.000	0.000
422	A	515	VAL	0	-0.014	-0.009	33.370	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	516	ARG	1	0.878	0.931	33.503	-0.071	-0.071	0.000	0.000	0.000	0.000
424	A	517	PHE	0	0.018	0.018	35.479	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	518	ASP	-1	-0.767	-0.950	36.657	0.091	0.091	0.000	0.000	0.000	0.000
426	A	519	LEU	0	-0.044	0.040	38.627	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	520	PRO	0	0.034	-0.009	40.689	0.000	0.000	0.000	0.000	0.000	0.000
428	A	521	TYR	0	0.037	0.034	39.489	0.002	0.002	0.000	0.000	0.000	0.000
429	A	522	ALA	0	-0.033	-0.011	36.296	0.009	0.009	0.000	0.000	0.000	0.000
430	A	523	ARG	1	1.000	1.036	29.034	-0.134	-0.134	0.000	0.000	0.000	0.000
431	A	524	MET	0	-0.113	-0.043	32.596	0.008	0.008	0.000	0.000	0.000	0.000
432	A	525	SER	0	-0.012	-0.026	29.253	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	526	PHE	0	-0.009	-0.023	30.394	0.005	0.005	0.000	0.000	0.000	0.000
434	A	527	THR	0	-0.060	0.004	27.150	-0.010	-0.010	0.000	0.000	0.000	0.000
435	A	528	TYR	0	0.083	0.040	28.179	0.000	0.000	0.000	0.000	0.000	0.000
436	A	529	SER	0	0.024	-0.006	25.779	0.001	0.001	0.000	0.000	0.000	0.000
437	A	530	LYS	1	0.921	0.979	26.203	0.031	0.031	0.000	0.000	0.000	0.000
438	A	531	PRO	0	0.038	0.026	23.109	0.003	0.003	0.000	0.000	0.000	0.000
439	A	543	PRO	0	-0.006	-0.010	23.384	0.002	0.002	0.000	0.000	0.000	0.000
440	A	544	VAL	0	-0.028	-0.029	25.265	0.007	0.007	0.000	0.000	0.000	0.000
441	A	545	TRP	0	0.025	0.029	22.231	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	546	LEU	0	-0.014	-0.008	25.610	0.004	0.004	0.000	0.000	0.000	0.000
443	A	547	TYR	0	-0.089	-0.048	22.236	0.002	0.002	0.000	0.000	0.000	0.000
444	A	548	ILE	0	0.001	-0.017	25.687	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	549	ASN	0	0.001	0.015	25.787	0.002	0.002	0.000	0.000	0.000	0.000
446	A	550	ALA	0	-0.012	0.019	27.804	-0.012	-0.012	0.000	0.000	0.000	0.000
447	A	551	GLY	0	-0.001	0.010	29.690	0.017	0.017	0.000	0.000	0.000	0.000
448	A	552	LEU	0	-0.019	-0.008	31.099	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	553	SER	0	-0.017	-0.014	33.330	0.011	0.011	0.000	0.000	0.000	0.000
450	A	554	PHE	0	0.083	0.040	35.545	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)