FMO DATABASE

FMODB ID: VR321

Calculation Name: 3NJT-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3NJT

Chain ID: A

ChEMBL ID:
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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	OptAll
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	-7632790.415114
FMO2-HF: Nuclear repulsion	7456781.700708
FMO2-HF: Total energy	-176008.714406
FMO2-MP2: Total energy	-176528.033553

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.
-9.069	-6.072	1.303	-1.533	-2.765	0.009

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 : -0.035 / q_NPA : -0.031

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	0.103	0.053	3.882	-2.211	-0.486	-0.006	-0.803	-0.915	0.001
4	A	6	PRO	0	-0.023	0.009	2.839	-1.894	-0.676	1.310	-0.728	-1.800	0.008
5	A	7	GLY	0	0.040	0.018	5.412	-1.246	-1.192	-0.001	-0.002	-0.050	0.000
6	A	8	ALA	0	0.053	0.017	8.462	-0.323	-0.323	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.830	0.908	8.667	-1.074	-1.074	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.818	-0.920	10.441	0.149	0.149	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.008	0.020	12.244	-0.114	-0.114	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.010	0.005	13.686	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.834	0.931	13.999	-0.421	-0.421	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.004	-0.013	15.900	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.833	-0.904	17.867	0.472	0.472	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.875	-0.953	18.664	0.367	0.367	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.864	0.939	15.919	-0.280	-0.280	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.022	0.005	21.282	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.793	0.895	20.096	-0.395	-0.395	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.790	0.889	24.094	-0.151	-0.151	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.803	-0.899	24.673	0.125	0.125	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.042	-0.034	27.067	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.039	0.028	27.960	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	GLN	0	0.008	0.005	28.622	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.769	0.879	31.450	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.834	-0.911	34.072	0.114	0.114	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.063	-0.026	34.079	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.781	-0.864	34.631	0.061	0.061	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.751	0.862	37.893	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.021	0.021	40.197	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	62	HIS	0	-0.051	-0.025	77.969	0.000	0.000	0.000	0.000	0.000	0.000
30	A	63	ALA	0	-0.036	-0.020	73.011	0.000	0.000	0.000	0.000	0.000	0.000
31	A	64	VAL	0	0.034	0.002	71.942	0.000	0.000	0.000	0.000	0.000	0.000
32	A	65	ASP	-1	-0.858	-0.902	69.054	0.023	0.023	0.000	0.000	0.000	0.000
33	A	66	LEU	0	0.009	0.000	65.517	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	ASP	-1	-0.860	-0.943	66.568	0.031	0.031	0.000	0.000	0.000	0.000
35	A	68	PHE	0	-0.001	-0.016	61.918	0.001	0.001	0.000	0.000	0.000	0.000
36	A	69	GLY	0	0.052	0.031	63.518	0.000	0.000	0.000	0.000	0.000	0.000
37	A	70	VAL	0	0.001	-0.038	60.550	0.001	0.001	0.000	0.000	0.000	0.000
38	A	71	GLU	-1	-0.808	-0.858	57.231	0.046	0.046	0.000	0.000	0.000	0.000
39	A	72	GLY	0	-0.019	-0.019	56.359	0.002	0.002	0.000	0.000	0.000	0.000
40	A	73	ARG	1	0.893	0.955	56.975	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	74	LEU	0	0.005	0.003	58.641	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.028	-0.001	54.856	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	ASP	-1	-0.831	-0.903	57.611	0.032	0.032	0.000	0.000	0.000	0.000
44	A	77	PRO	0	-0.026	-0.006	59.562	0.000	0.000	0.000	0.000	0.000	0.000
45	A	78	ALA	0	0.114	0.038	62.628	0.000	0.000	0.000	0.000	0.000	0.000
46	A	79	PRO	0	-0.016	-0.007	63.304	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	80	LEU	0	-0.001	0.006	63.197	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	81	VAL	0	0.021	0.001	66.783	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	82	GLN	0	-0.038	-0.024	66.991	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	83	ASP	-1	-0.869	-0.917	70.932	0.015	0.015	0.000	0.000	0.000	0.000
51	A	84	TYR	0	0.033	-0.003	71.471	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	85	LEU	0	-0.062	-0.010	71.552	0.000	0.000	0.000	0.000	0.000	0.000
53	A	86	ASN	0	0.006	0.002	75.690	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	ARG	1	0.808	0.903	75.939	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	88	PRO	0	-0.012	-0.016	80.896	0.001	0.001	0.000	0.000	0.000	0.000
56	A	89	LEU	0	0.013	0.018	81.201	0.000	0.000	0.000	0.000	0.000	0.000
57	A	90	ASP	-1	-0.753	-0.892	81.469	0.016	0.016	0.000	0.000	0.000	0.000
58	A	91	ASN	0	-0.029	-0.004	80.976	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	GLU	-1	-0.864	-0.931	79.383	0.019	0.019	0.000	0.000	0.000	0.000
60	A	93	GLN	0	-0.041	-0.026	77.617	0.001	0.001	0.000	0.000	0.000	0.000
61	A	94	LEU	0	0.005	0.004	76.182	0.001	0.001	0.000	0.000	0.000	0.000
62	A	95	PHE	0	0.006	0.000	75.386	0.001	0.001	0.000	0.000	0.000	0.000
63	A	96	LEU	0	-0.029	-0.015	73.566	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	LEU	0	0.004	0.016	70.930	0.001	0.001	0.000	0.000	0.000	0.000
65	A	98	VAL	0	0.008	-0.001	70.600	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	LYS	1	0.968	0.993	69.736	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.002	0.007	67.701	0.001	0.001	0.000	0.000	0.000	0.000
68	A	101	LEU	0	0.007	0.003	65.994	0.001	0.001	0.000	0.000	0.000	0.000
69	A	102	SER	0	-0.060	-0.038	65.006	0.001	0.001	0.000	0.000	0.000	0.000
70	A	103	ALA	0	-0.015	-0.014	64.149	0.001	0.001	0.000	0.000	0.000	0.000
71	A	104	ALA	0	0.013	0.011	61.537	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	LEU	0	-0.022	-0.011	60.169	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	TYR	0	0.009	0.010	59.619	0.002	0.002	0.000	0.000	0.000	0.000
74	A	107	ASP	-1	-0.838	-0.917	57.558	0.033	0.033	0.000	0.000	0.000	0.000
75	A	108	ARG	1	0.687	0.832	54.716	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	109	GLY	0	0.025	0.018	54.313	0.003	0.003	0.000	0.000	0.000	0.000
77	A	110	TYR	0	-0.016	0.005	54.693	0.002	0.002	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.003	-0.017	58.392	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	112	THR	0	0.003	0.003	60.322	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	113	SER	0	0.015	0.026	61.307	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ILE	0	-0.020	-0.005	63.809	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	115	VAL	0	-0.002	0.005	66.499	0.000	0.000	0.000	0.000	0.000	0.000
83	A	116	THR	0	-0.004	-0.002	68.904	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	117	PHE	0	0.067	0.023	72.447	0.000	0.000	0.000	0.000	0.000	0.000
85	A	118	VAL	0	0.013	0.017	73.824	0.001	0.001	0.000	0.000	0.000	0.000
86	A	119	PRO	0	0.009	-0.016	76.403	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	PRO	0	0.002	0.002	78.961	0.000	0.000	0.000	0.000	0.000	0.000
88	A	121	GLY	0	0.004	0.029	79.675	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	VAL	0	-0.056	-0.060	78.990	0.000	0.000	0.000	0.000	0.000	0.000
90	A	123	VAL	0	-0.054	-0.016	77.983	0.000	0.000	0.000	0.000	0.000	0.000
91	A	124	ASP	-1	-0.908	-0.962	79.931	0.016	0.016	0.000	0.000	0.000	0.000
92	A	125	GLY	0	0.002	0.009	79.965	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	VAL	0	0.001	-0.004	74.927	0.000	0.000	0.000	0.000	0.000	0.000
94	A	127	LEU	0	-0.005	0.011	75.589	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	LYS	1	0.803	0.887	72.349	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	129	LEU	0	0.013	0.007	70.941	0.000	0.000	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.843	0.917	68.649	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	131	VAL	0	0.004	0.002	63.221	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	GLU	-1	-0.860	-0.889	66.594	0.032	0.032	0.000	0.000	0.000	0.000
100	A	133	TRP	0	-0.013	-0.023	59.786	0.001	0.001	0.000	0.000	0.000	0.000
101	A	134	GLY	0	0.055	0.035	62.882	0.000	0.000	0.000	0.000	0.000	0.000
102	A	135	ARG	1	0.725	0.820	59.279	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	136	ILE	0	-0.039	-0.019	55.322	0.000	0.000	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.860	0.914	59.390	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	138	GLY	0	-0.040	-0.020	58.369	0.001	0.001	0.000	0.000	0.000	0.000
106	A	139	TRP	0	-0.024	-0.027	51.528	0.001	0.001	0.000	0.000	0.000	0.000
107	A	140	LEU	0	-0.019	0.000	57.492	0.000	0.000	0.000	0.000	0.000	0.000
108	A	141	ILE	0	-0.022	-0.019	52.365	0.002	0.002	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.838	-0.927	54.465	0.066	0.066	0.000	0.000	0.000	0.000
110	A	143	GLY	0	0.035	0.036	57.312	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	144	LYS	1	0.829	0.909	58.913	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	145	PRO	0	0.035	0.019	59.066	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	LEU	0	0.014	0.001	53.341	0.002	0.002	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.873	-0.918	56.623	0.056	0.056	0.000	0.000	0.000	0.000
115	A	148	GLY	0	0.031	0.020	54.614	0.002	0.002	0.000	0.000	0.000	0.000
116	A	149	THR	0	0.001	-0.018	50.113	0.000	0.000	0.000	0.000	0.000	0.000
117	A	150	ARG	1	0.897	0.936	43.170	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	151	ASP	-1	-0.730	-0.871	48.111	0.081	0.081	0.000	0.000	0.000	0.000
119	A	152	ARG	1	0.875	0.935	50.344	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	153	MET	0	-0.051	-0.014	44.755	0.001	0.001	0.000	0.000	0.000	0.000
121	A	154	MET	0	0.050	0.066	45.575	0.002	0.002	0.000	0.000	0.000	0.000
122	A	155	VAL	0	0.044	0.013	46.706	0.001	0.001	0.000	0.000	0.000	0.000
123	A	156	PHE	0	-0.043	-0.014	44.815	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	157	SER	0	-0.038	-0.021	42.018	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ALA	0	-0.005	0.000	44.357	0.001	0.001	0.000	0.000	0.000	0.000
126	A	159	MET	0	0.008	-0.003	46.243	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	160	PRO	0	-0.017	0.019	45.000	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	GLY	0	0.003	-0.017	48.156	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	162	TRP	0	0.006	-0.001	51.150	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	163	GLN	0	-0.017	-0.014	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	164	ASP	-1	-0.785	-0.860	56.338	0.048	0.048	0.000	0.000	0.000	0.000
132	A	165	LYS	1	0.836	0.934	49.836	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	166	VAL	0	0.022	0.017	56.729	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	LEU	0	-0.037	-0.005	56.107	0.003	0.003	0.000	0.000	0.000	0.000
135	A	168	ASN	0	-0.022	-0.045	53.054	0.000	0.000	0.000	0.000	0.000	0.000
136	A	169	VAL	0	0.048	0.014	52.633	0.003	0.003	0.000	0.000	0.000	0.000
137	A	170	PHE	0	0.003	-0.001	48.714	0.003	0.003	0.000	0.000	0.000	0.000
138	A	171	ASP	-1	-0.816	-0.887	48.379	0.069	0.069	0.000	0.000	0.000	0.000
139	A	172	ILE	0	0.008	0.010	49.296	0.003	0.003	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.824	-0.905	46.920	0.069	0.069	0.000	0.000	0.000	0.000
141	A	174	GLN	0	-0.062	-0.046	42.052	0.005	0.005	0.000	0.000	0.000	0.000
142	A	175	ALA	0	0.014	0.020	45.113	0.005	0.005	0.000	0.000	0.000	0.000
143	A	176	ILE	0	0.040	0.012	46.590	0.004	0.004	0.000	0.000	0.000	0.000
144	A	177	TYR	0	-0.039	-0.020	38.782	0.004	0.004	0.000	0.000	0.000	0.000
145	A	178	ASN	0	-0.076	-0.033	41.632	0.009	0.009	0.000	0.000	0.000	0.000
146	A	179	ILE	0	0.003	0.005	42.275	0.005	0.005	0.000	0.000	0.000	0.000
147	A	180	ASN	0	-0.066	-0.042	43.505	0.002	0.002	0.000	0.000	0.000	0.000
148	A	181	ASN	0	0.009	-0.006	38.752	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	182	GLY	0	0.027	0.011	38.472	0.007	0.007	0.000	0.000	0.000	0.000
150	A	183	GLY	0	-0.090	-0.050	39.847	0.005	0.005	0.000	0.000	0.000	0.000
151	A	184	LYS	1	0.702	0.816	41.089	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	185	THR	0	-0.009	-0.007	43.968	0.001	0.001	0.000	0.000	0.000	0.000
153	A	186	GLY	0	0.027	0.005	46.637	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ASN	0	-0.037	-0.009	49.261	0.000	0.000	0.000	0.000	0.000	0.000
155	A	188	ILE	0	0.010	0.001	50.397	0.001	0.001	0.000	0.000	0.000	0.000
156	A	189	THR	0	-0.032	0.000	54.045	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	190	ILE	0	0.031	0.009	56.837	0.001	0.001	0.000	0.000	0.000	0.000
158	A	191	VAL	0	0.000	0.007	59.826	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.001	-0.007	63.182	0.001	0.001	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.006	0.003	64.772	0.001	0.001	0.000	0.000	0.000	0.000
161	A	194	ASP	-1	-0.833	-0.894	66.612	0.040	0.040	0.000	0.000	0.000	0.000
162	A	195	GLU	-1	-0.894	-0.931	68.190	0.038	0.038	0.000	0.000	0.000	0.000
163	A	196	TYR	0	-0.045	-0.051	68.603	0.001	0.001	0.000	0.000	0.000	0.000
164	A	197	GLY	0	0.044	0.024	66.965	0.000	0.000	0.000	0.000	0.000	0.000
165	A	198	TYR	0	-0.047	-0.039	62.571	0.001	0.001	0.000	0.000	0.000	0.000
166	A	199	SER	0	-0.048	-0.034	61.590	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	200	TYR	0	-0.036	-0.028	60.340	0.002	0.002	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.018	-0.013	54.232	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	202	ASP	-1	-0.841	-0.927	57.264	0.056	0.056	0.000	0.000	0.000	0.000
170	A	203	LEU	0	-0.016	-0.014	50.279	0.001	0.001	0.000	0.000	0.000	0.000
171	A	204	GLN	0	0.022	0.028	54.367	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.048	-0.044	47.791	0.003	0.003	0.000	0.000	0.000	0.000
173	A	206	GLN	0	0.003	0.003	49.251	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.850	0.914	47.067	-0.073	-0.073	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.856	0.924	40.588	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.029	0.013	45.766	0.002	0.002	0.000	0.000	0.000	0.000
177	A	210	LEU	0	0.022	0.010	41.526	0.002	0.002	0.000	0.000	0.000	0.000
178	A	211	PRO	0	0.018	0.011	37.291	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.867	0.947	35.614	-0.137	-0.137	0.000	0.000	0.000	0.000
180	A	213	VAL	0	0.039	0.024	33.173	0.012	0.012	0.000	0.000	0.000	0.000
181	A	214	SER	0	-0.042	-0.035	31.278	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.016	0.018	29.829	0.017	0.017	0.000	0.000	0.000	0.000
183	A	216	GLY	0	0.038	0.012	28.465	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	217	MET	0	-0.029	-0.014	25.900	0.018	0.018	0.000	0.000	0.000	0.000
185	A	218	ASP	-1	-0.755	-0.865	21.148	0.210	0.210	0.000	0.000	0.000	0.000
186	A	219	ASN	0	-0.048	-0.026	21.801	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	220	SER	0	0.066	0.056	16.175	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	229	ARG	1	0.973	0.982	18.870	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	230	TYR	0	0.021	0.004	19.465	0.024	0.024	0.000	0.000	0.000	0.000
190	A	231	LYS	1	0.871	0.932	18.092	-0.287	-0.287	0.000	0.000	0.000	0.000
191	A	232	TYR	0	-0.008	0.019	21.319	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	233	ASN	0	0.006	-0.016	22.821	0.050	0.050	0.000	0.000	0.000	0.000
193	A	234	ALA	0	-0.010	0.004	24.734	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	235	SER	0	0.015	0.007	26.597	0.025	0.025	0.000	0.000	0.000	0.000
195	A	236	VAL	0	-0.005	0.003	28.966	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	237	THR	0	-0.034	-0.025	31.166	0.012	0.012	0.000	0.000	0.000	0.000
197	A	238	ALA	0	0.005	0.010	33.653	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	239	ASN	0	0.028	0.013	36.034	0.007	0.007	0.000	0.000	0.000	0.000
199	A	240	ASP	-1	-0.765	-0.861	38.733	0.106	0.106	0.000	0.000	0.000	0.000
200	A	241	LEU	0	-0.016	0.007	36.067	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	242	LEU	0	-0.010	-0.010	37.989	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	243	GLY	0	-0.026	-0.007	41.248	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	244	LEU	0	-0.037	-0.028	40.250	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	245	ASN	0	0.047	0.006	40.980	0.000	0.000	0.000	0.000	0.000	0.000
205	A	246	ASP	-1	-0.773	-0.833	37.005	0.140	0.140	0.000	0.000	0.000	0.000
206	A	247	THR	0	0.031	-0.001	33.527	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.044	-0.012	31.037	0.010	0.010	0.000	0.000	0.000	0.000
208	A	249	GLY	0	0.021	0.013	29.996	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.017	-0.011	26.977	0.019	0.019	0.000	0.000	0.000	0.000
210	A	251	TYR	0	0.022	0.001	23.948	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	252	ILE	0	0.001	-0.003	22.508	0.035	0.035	0.000	0.000	0.000	0.000
212	A	253	GLY	0	0.035	0.009	21.337	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	254	ASN	0	-0.053	-0.026	18.777	0.054	0.054	0.000	0.000	0.000	0.000
214	A	255	ARG	1	0.784	0.873	15.014	-0.488	-0.488	0.000	0.000	0.000	0.000
215	A	256	TYR	0	-0.021	0.000	18.927	0.007	0.007	0.000	0.000	0.000	0.000
216	A	257	TYR	0	0.013	0.001	13.897	0.022	0.022	0.000	0.000	0.000	0.000
217	A	258	ARG	1	0.972	0.994	20.669	-0.124	-0.124	0.000	0.000	0.000	0.000
218	A	259	ASP	-1	-0.773	-0.896	18.555	0.268	0.268	0.000	0.000	0.000	0.000
219	A	260	ALA	0	0.014	-0.002	19.446	0.020	0.020	0.000	0.000	0.000	0.000
220	A	261	GLY	0	0.000	0.016	19.898	0.023	0.023	0.000	0.000	0.000	0.000
221	A	262	HIS	0	-0.041	-0.049	14.761	0.102	0.102	0.000	0.000	0.000	0.000
222	A	263	ASP	-1	-0.786	-0.864	13.572	0.523	0.523	0.000	0.000	0.000	0.000
223	A	264	ALA	0	-0.041	-0.032	14.057	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.806	-0.884	13.153	0.782	0.782	0.000	0.000	0.000	0.000
225	A	266	ARG	1	0.951	0.959	14.871	-0.637	-0.637	0.000	0.000	0.000	0.000
226	A	267	ASN	0	-0.068	-0.036	16.310	0.063	0.063	0.000	0.000	0.000	0.000
227	A	268	TYR	0	0.076	0.043	18.111	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	269	ASP	-1	-0.829	-0.922	20.138	0.450	0.450	0.000	0.000	0.000	0.000
229	A	270	LEU	0	0.021	0.022	22.391	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	271	MET	0	-0.006	0.010	25.288	0.016	0.016	0.000	0.000	0.000	0.000
231	A	272	TYR	0	-0.026	-0.044	27.540	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	273	SER	0	-0.022	-0.028	30.817	0.001	0.001	0.000	0.000	0.000	0.000
233	A	274	VAL	0	0.057	0.019	33.322	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	275	PRO	0	0.001	0.017	36.712	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	LEU	0	0.027	0.012	39.036	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	277	GLY	0	0.073	0.029	41.895	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	278	ARG	1	0.870	0.931	42.038	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	279	THR	0	-0.060	-0.025	37.735	0.001	0.001	0.000	0.000	0.000	0.000
239	A	280	ARG	1	0.841	0.892	31.893	-0.149	-0.149	0.000	0.000	0.000	0.000
240	A	281	LEU	0	-0.007	0.006	33.319	0.003	0.003	0.000	0.000	0.000	0.000
241	A	282	ASP	-1	-0.784	-0.835	29.261	0.171	0.171	0.000	0.000	0.000	0.000
242	A	283	LEU	0	0.021	-0.004	27.788	0.008	0.008	0.000	0.000	0.000	0.000
243	A	284	GLN	0	-0.024	-0.021	23.081	0.023	0.023	0.000	0.000	0.000	0.000
244	A	285	THR	0	-0.023	-0.022	22.224	0.003	0.003	0.000	0.000	0.000	0.000
245	A	286	GLY	0	0.063	0.061	19.674	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	287	TYR	0	-0.102	-0.072	15.916	0.044	0.044	0.000	0.000	0.000	0.000
247	A	288	SER	0	0.006	-0.004	13.606	0.024	0.024	0.000	0.000	0.000	0.000
248	A	289	THR	0	-0.041	-0.025	12.986	0.075	0.075	0.000	0.000	0.000	0.000
249	A	290	TYR	0	-0.032	-0.026	5.595	0.205	0.205	0.000	0.000	0.000	0.000
250	A	291	ARG	1	0.822	0.902	10.990	-0.512	-0.512	0.000	0.000	0.000	0.000
251	A	292	ASN	0	-0.004	-0.011	9.188	0.168	0.168	0.000	0.000	0.000	0.000
252	A	293	LEU	0	0.025	0.023	10.559	0.113	0.113	0.000	0.000	0.000	0.000
253	A	294	LEU	0	-0.041	0.002	9.296	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	302	GLN	0	0.045	0.029	12.499	0.002	0.002	0.000	0.000	0.000	0.000
255	A	303	SER	0	-0.069	-0.053	7.315	0.192	0.192	0.000	0.000	0.000	0.000
256	A	304	ALA	0	0.020	0.004	8.780	-0.165	-0.165	0.000	0.000	0.000	0.000
257	A	305	GLY	0	0.003	0.004	8.390	0.408	0.408	0.000	0.000	0.000	0.000
258	A	306	ASN	0	-0.008	0.006	9.495	-0.410	-0.410	0.000	0.000	0.000	0.000
259	A	307	SER	0	-0.042	-0.024	10.756	0.116	0.116	0.000	0.000	0.000	0.000
260	A	308	ARG	1	0.929	0.964	12.773	-0.672	-0.672	0.000	0.000	0.000	0.000
261	A	309	SER	0	-0.049	-0.034	15.916	0.027	0.027	0.000	0.000	0.000	0.000
262	A	310	PHE	0	0.061	0.023	18.205	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.021	-0.007	21.306	0.017	0.017	0.000	0.000	0.000	0.000
264	A	312	LEU	0	0.029	0.029	23.696	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.862	0.938	27.090	-0.167	-0.167	0.000	0.000	0.000	0.000
266	A	314	ALA	0	0.043	0.041	29.040	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	315	THR	0	-0.011	-0.031	32.406	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	316	ARG	1	0.937	0.981	34.253	-0.085	-0.085	0.000	0.000	0.000	0.000
269	A	317	LEU	0	0.037	0.010	37.896	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	318	LEU	0	-0.090	-0.038	39.418	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	319	TYR	0	0.008	0.001	42.282	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	320	ARG	1	0.806	0.885	41.755	-0.071	-0.071	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.732	-0.817	45.199	0.042	0.042	0.000	0.000	0.000	0.000
274	A	322	THR	0	0.026	0.013	47.192	0.002	0.002	0.000	0.000	0.000	0.000
275	A	323	ARG	1	0.852	0.910	46.222	-0.041	-0.041	0.000	0.000	0.000	0.000
276	A	324	SER	0	-0.058	-0.058	43.110	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	325	GLN	0	0.022	0.024	38.827	0.002	0.002	0.000	0.000	0.000	0.000
278	A	326	PHE	0	0.032	0.011	37.472	0.000	0.000	0.000	0.000	0.000	0.000
279	A	327	SER	0	-0.009	-0.001	36.117	0.003	0.003	0.000	0.000	0.000	0.000
280	A	328	VAL	0	0.038	0.018	34.651	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	329	TYR	0	-0.042	-0.061	27.553	0.013	0.013	0.000	0.000	0.000	0.000
282	A	330	GLY	0	0.023	0.016	29.787	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	331	GLY	0	0.015	0.001	27.132	0.003	0.003	0.000	0.000	0.000	0.000
284	A	332	LEU	0	-0.028	0.001	23.537	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	333	LYS	1	0.873	0.939	18.505	-0.393	-0.393	0.000	0.000	0.000	0.000
286	A	334	LEU	0	0.023	0.020	18.826	0.002	0.002	0.000	0.000	0.000	0.000
287	A	335	ARG	1	0.788	0.846	13.139	-0.601	-0.601	0.000	0.000	0.000	0.000
288	A	336	GLN	0	0.059	0.035	14.095	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	337	ASN	0	-0.048	-0.022	9.028	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	338	LYS	1	0.929	0.966	10.368	-0.902	-0.902	0.000	0.000	0.000	0.000
291	A	339	ASN	0	0.010	-0.001	6.134	0.671	0.671	0.000	0.000	0.000	0.000
292	A	340	TYR	0	0.029	0.022	8.139	-0.314	-0.314	0.000	0.000	0.000	0.000
293	A	341	LEU	0	0.077	0.052	6.438	0.228	0.228	0.000	0.000	0.000	0.000
294	A	351	LYS	1	0.975	0.993	5.463	-1.624	-1.624	0.000	0.000	0.000	0.000
295	A	352	HIS	0	0.031	0.004	12.048	0.128	0.128	0.000	0.000	0.000	0.000
296	A	353	TYR	0	-0.025	-0.014	9.673	0.047	0.047	0.000	0.000	0.000	0.000
297	A	354	SER	0	0.013	-0.006	15.526	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	355	ASP	-1	-0.791	-0.857	17.326	0.403	0.403	0.000	0.000	0.000	0.000
299	A	356	VAL	0	0.032	0.017	20.380	0.002	0.002	0.000	0.000	0.000	0.000
300	A	357	THR	0	-0.060	-0.041	23.221	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	358	VAL	0	0.033	0.019	25.571	0.001	0.001	0.000	0.000	0.000	0.000
302	A	359	GLY	0	0.003	-0.005	28.655	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	360	MET	0	-0.012	0.010	30.501	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	361	GLN	0	-0.037	-0.037	30.755	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	362	TYR	0	-0.001	0.000	33.914	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	363	SER	0	-0.008	-0.006	36.047	0.001	0.001	0.000	0.000	0.000	0.000
307	A	364	THR	0	-0.028	-0.028	38.453	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	365	GLN	0	0.041	0.042	41.230	0.003	0.003	0.000	0.000	0.000	0.000
309	A	366	ARG	1	0.970	0.978	41.936	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	367	GLY	0	0.051	0.028	45.990	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	368	ALA	0	0.004	0.003	45.763	0.003	0.003	0.000	0.000	0.000	0.000
312	A	369	ASN	0	0.008	0.019	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	370	ALA	0	0.024	0.032	39.332	0.001	0.001	0.000	0.000	0.000	0.000
314	A	371	TYR	0	-0.004	-0.020	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	372	PHE	0	0.025	0.011	30.179	0.004	0.004	0.000	0.000	0.000	0.000
316	A	373	GLY	0	0.015	-0.001	32.361	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	374	ASP	-1	-0.824	-0.865	28.875	0.131	0.131	0.000	0.000	0.000	0.000
318	A	375	LEU	0	0.004	0.008	29.004	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	376	SER	0	0.021	0.005	25.836	0.008	0.008	0.000	0.000	0.000	0.000
320	A	377	PHE	0	0.016	0.004	25.609	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	378	THR	0	-0.011	0.011	21.102	0.021	0.021	0.000	0.000	0.000	0.000
322	A	379	ARG	1	0.875	0.916	22.023	-0.125	-0.125	0.000	0.000	0.000	0.000
323	A	380	GLY	0	0.036	0.029	19.987	0.029	0.029	0.000	0.000	0.000	0.000
324	A	381	VAL	0	0.028	0.000	20.620	-0.028	-0.028	0.000	0.000	0.000	0.000
325	A	382	GLY	0	-0.032	-0.002	23.410	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	383	VAL	0	0.012	0.014	22.691	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	398	GLY	0	0.092	0.046	15.852	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	399	ASN	0	-0.004	-0.005	17.787	0.044	0.044	0.000	0.000	0.000	0.000
329	A	400	VAL	0	0.011	0.018	16.256	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	401	SER	0	0.009	0.004	19.102	0.010	0.010	0.000	0.000	0.000	0.000
331	A	402	ARG	1	0.829	0.898	17.646	-0.241	-0.241	0.000	0.000	0.000	0.000
332	A	403	PHE	0	0.063	0.046	21.846	0.018	0.018	0.000	0.000	0.000	0.000
333	A	404	ASN	0	-0.047	-0.057	20.902	0.022	0.022	0.000	0.000	0.000	0.000
334	A	405	GLY	0	0.056	0.032	24.054	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	406	SER	0	-0.071	-0.026	25.468	0.004	0.004	0.000	0.000	0.000	0.000
336	A	407	LEU	0	0.015	0.014	27.735	0.000	0.000	0.000	0.000	0.000	0.000
337	A	408	ALA	0	0.017	0.006	30.507	0.001	0.001	0.000	0.000	0.000	0.000
338	A	409	TRP	0	-0.022	-0.013	32.951	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	410	THR	0	-0.019	-0.005	35.485	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	411	ARG	1	0.888	0.937	37.893	-0.023	-0.023	0.000	0.000	0.000	0.000
341	A	412	TYR	0	-0.038	-0.017	41.203	0.001	0.001	0.000	0.000	0.000	0.000
342	A	413	MET	0	0.024	0.010	43.696	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	414	ALA	0	0.051	0.016	46.385	0.002	0.002	0.000	0.000	0.000	0.000
344	A	415	LEU	0	0.006	0.003	47.081	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	416	ALA	0	-0.011	-0.013	50.475	0.001	0.001	0.000	0.000	0.000	0.000
346	A	417	GLY	0	0.046	0.032	52.080	0.000	0.000	0.000	0.000	0.000	0.000
347	A	418	GLN	0	-0.004	0.008	47.588	0.004	0.004	0.000	0.000	0.000	0.000
348	A	419	PRO	0	-0.015	0.006	44.887	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	420	ILE	0	-0.008	-0.011	41.608	0.001	0.001	0.000	0.000	0.000	0.000
350	A	421	GLN	0	-0.024	-0.023	39.528	0.005	0.005	0.000	0.000	0.000	0.000
351	A	422	TRP	0	0.016	0.018	36.058	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	423	ALA	0	0.000	-0.012	33.695	0.003	0.003	0.000	0.000	0.000	0.000
353	A	424	SER	0	0.035	0.021	32.594	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	425	GLN	0	-0.011	-0.008	27.126	0.006	0.006	0.000	0.000	0.000	0.000
355	A	426	LEU	0	0.012	0.020	27.530	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	427	GLY	0	0.021	0.004	24.325	0.015	0.015	0.000	0.000	0.000	0.000
357	A	428	PHE	0	0.009	0.007	23.179	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	429	GLN	0	-0.016	0.001	16.099	0.057	0.057	0.000	0.000	0.000	0.000
359	A	430	TYR	0	0.030	0.008	21.508	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	431	SER	0	-0.011	-0.017	18.522	0.033	0.033	0.000	0.000	0.000	0.000
361	A	432	ARG	1	0.951	0.975	18.982	-0.042	-0.042	0.000	0.000	0.000	0.000
362	A	433	GLN	0	0.044	0.016	14.813	0.015	0.015	0.000	0.000	0.000	0.000
363	A	434	GLN	0	-0.038	-0.027	13.230	0.096	0.096	0.000	0.000	0.000	0.000
364	A	435	LEU	0	0.009	0.010	7.299	-0.067	-0.067	0.000	0.000	0.000	0.000
365	A	436	LEU	0	0.040	-0.001	5.654	0.039	0.039	0.000	0.000	0.000	0.000
366	A	437	ASN	0	-0.007	0.010	9.575	0.100	0.100	0.000	0.000	0.000	0.000
367	A	438	SER	0	0.002	0.015	10.590	-0.053	-0.053	0.000	0.000	0.000	0.000
368	A	439	TYR	0	0.029	0.033	12.934	0.097	0.097	0.000	0.000	0.000	0.000
369	A	440	GLN	0	-0.050	-0.047	12.084	-0.117	-0.117	0.000	0.000	0.000	0.000
370	A	441	ILE	0	0.033	0.023	15.312	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	464	VAL	0	-0.015	-0.016	15.878	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	465	TYR	0	0.001	0.006	8.044	0.030	0.030	0.000	0.000	0.000	0.000
373	A	466	LEU	0	0.021	0.008	12.623	-0.094	-0.094	0.000	0.000	0.000	0.000
374	A	467	SER	0	0.044	0.025	10.159	0.088	0.088	0.000	0.000	0.000	0.000
375	A	468	ASN	0	-0.049	-0.051	11.447	-0.067	-0.067	0.000	0.000	0.000	0.000
376	A	469	THR	0	-0.029	-0.004	13.409	0.049	0.049	0.000	0.000	0.000	0.000
377	A	470	LEU	0	-0.025	0.014	15.793	0.049	0.049	0.000	0.000	0.000	0.000
378	A	471	THR	0	-0.062	-0.060	17.879	-0.024	-0.024	0.000	0.000	0.000	0.000
379	A	472	VAL	0	0.059	0.022	20.793	0.022	0.022	0.000	0.000	0.000	0.000
380	A	473	PRO	0	-0.041	-0.005	21.682	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	474	VAL	0	-0.015	-0.029	24.054	0.011	0.011	0.000	0.000	0.000	0.000
382	A	475	GLN	0	-0.015	-0.003	26.631	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	476	PHE	0	-0.006	-0.012	28.333	0.002	0.002	0.000	0.000	0.000	0.000
384	A	477	SER	0	-0.017	-0.009	31.310	0.002	0.002	0.000	0.000	0.000	0.000
385	A	478	LEU	0	-0.007	0.016	33.591	0.002	0.002	0.000	0.000	0.000	0.000
386	A	479	LEU	0	-0.003	-0.014	35.454	0.001	0.001	0.000	0.000	0.000	0.000
387	A	480	GLY	0	0.051	0.035	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	481	LYS	1	0.851	0.909	39.400	-0.051	-0.051	0.000	0.000	0.000	0.000
389	A	482	GLN	0	0.036	0.013	42.716	0.000	0.000	0.000	0.000	0.000	0.000
390	A	483	ALA	0	0.055	0.022	45.214	0.000	0.000	0.000	0.000	0.000	0.000
391	A	484	SER	0	-0.013	-0.024	42.441	0.000	0.000	0.000	0.000	0.000	0.000
392	A	485	VAL	0	-0.016	0.005	40.022	0.003	0.003	0.000	0.000	0.000	0.000
393	A	486	ALA	0	0.022	0.002	37.961	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	487	PRO	0	-0.005	0.017	37.458	0.003	0.003	0.000	0.000	0.000	0.000
395	A	488	PHE	0	-0.030	-0.033	30.966	0.001	0.001	0.000	0.000	0.000	0.000
396	A	489	VAL	0	0.006	0.003	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	490	GLY	0	0.013	0.009	31.091	0.006	0.006	0.000	0.000	0.000	0.000
398	A	491	ALA	0	-0.002	-0.005	30.782	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	492	ASP	-1	-0.842	-0.906	26.426	0.022	0.022	0.000	0.000	0.000	0.000
400	A	493	VAL	0	0.004	-0.014	26.056	-0.014	-0.014	0.000	0.000	0.000	0.000
401	A	494	GLY	0	0.023	0.011	23.221	0.017	0.017	0.000	0.000	0.000	0.000
402	A	495	ALA	0	-0.021	-0.001	22.228	-0.021	-0.021	0.000	0.000	0.000	0.000
403	A	496	LEU	0	0.005	0.028	15.659	0.021	0.021	0.000	0.000	0.000	0.000
404	A	497	LYS	1	0.912	0.964	18.999	0.171	0.171	0.000	0.000	0.000	0.000
405	A	498	SER	0	0.067	0.038	14.811	0.027	0.027	0.000	0.000	0.000	0.000
406	A	499	ASN	0	-0.096	-0.054	15.942	0.033	0.033	0.000	0.000	0.000	0.000
407	A	500	HIS	0	0.041	0.003	10.381	-0.025	-0.025	0.000	0.000	0.000	0.000
408	A	501	PRO	0	0.022	0.032	14.382	0.049	0.049	0.000	0.000	0.000	0.000
409	A	502	ASP	-1	-0.762	-0.847	15.738	-0.471	-0.471	0.000	0.000	0.000	0.000
410	A	503	ALA	0	-0.019	-0.021	18.584	0.022	0.022	0.000	0.000	0.000	0.000
411	A	504	ARG	1	0.866	0.899	12.361	0.650	0.650	0.000	0.000	0.000	0.000
412	A	505	THR	0	-0.059	-0.041	18.967	0.025	0.025	0.000	0.000	0.000	0.000
413	A	506	ILE	0	0.015	0.009	16.240	-0.013	-0.013	0.000	0.000	0.000	0.000
414	A	507	ARG	1	0.949	0.966	20.248	0.134	0.134	0.000	0.000	0.000	0.000
415	A	508	MET	0	0.020	0.017	17.127	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	509	ALA	0	0.010	-0.004	22.520	0.012	0.012	0.000	0.000	0.000	0.000
417	A	510	GLY	0	0.002	0.009	25.151	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	511	LEU	0	-0.012	0.009	27.174	0.006	0.006	0.000	0.000	0.000	0.000
419	A	512	ALA	0	0.001	-0.008	28.328	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	513	ALA	0	0.010	0.005	30.377	0.001	0.001	0.000	0.000	0.000	0.000
421	A	514	GLY	0	0.015	0.002	32.260	0.001	0.001	0.000	0.000	0.000	0.000
422	A	515	VAL	0	-0.010	0.010	33.535	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	516	ARG	1	0.810	0.898	33.781	-0.066	-0.066	0.000	0.000	0.000	0.000
424	A	517	PHE	0	0.042	0.020	35.549	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	518	ASP	-1	-0.834	-0.915	36.498	0.086	0.086	0.000	0.000	0.000	0.000
426	A	519	LEU	0	0.058	0.057	38.525	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	520	PRO	0	0.028	0.026	41.147	0.002	0.002	0.000	0.000	0.000	0.000
428	A	521	TYR	0	0.013	0.008	39.502	0.003	0.003	0.000	0.000	0.000	0.000
429	A	522	ALA	0	-0.018	-0.007	36.247	0.009	0.009	0.000	0.000	0.000	0.000
430	A	523	ARG	1	0.887	0.917	28.806	-0.124	-0.124	0.000	0.000	0.000	0.000
431	A	524	MET	0	-0.064	-0.008	32.281	0.010	0.010	0.000	0.000	0.000	0.000
432	A	525	SER	0	-0.011	-0.007	29.449	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	526	PHE	0	0.038	0.008	30.076	0.008	0.008	0.000	0.000	0.000	0.000
434	A	527	THR	0	-0.006	-0.011	27.411	0.000	0.000	0.000	0.000	0.000	0.000
435	A	528	TYR	0	0.051	0.032	28.240	0.000	0.000	0.000	0.000	0.000	0.000
436	A	529	SER	0	-0.007	-0.017	25.419	0.006	0.006	0.000	0.000	0.000	0.000
437	A	530	LYS	1	0.930	0.964	26.595	0.029	0.029	0.000	0.000	0.000	0.000
438	A	531	PRO	0	0.049	0.032	23.154	0.004	0.004	0.000	0.000	0.000	0.000
439	A	543	PRO	0	-0.023	-0.015	23.835	0.003	0.003	0.000	0.000	0.000	0.000
440	A	544	VAL	0	-0.013	-0.025	25.685	0.006	0.006	0.000	0.000	0.000	0.000
441	A	545	TRP	0	0.019	0.032	22.103	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	546	LEU	0	0.009	0.001	25.547	0.004	0.004	0.000	0.000	0.000	0.000
443	A	547	TYR	0	-0.088	-0.035	22.285	0.004	0.004	0.000	0.000	0.000	0.000
444	A	548	ILE	0	0.033	-0.002	25.788	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	549	ASN	0	-0.022	-0.004	25.084	0.010	0.010	0.000	0.000	0.000	0.000
446	A	550	ALA	0	0.030	0.015	27.589	-0.013	-0.013	0.000	0.000	0.000	0.000
447	A	551	GLY	0	0.013	0.015	29.461	0.017	0.017	0.000	0.000	0.000	0.000
448	A	552	LEU	0	-0.010	-0.010	31.226	-0.013	-0.013	0.000	0.000	0.000	0.000
449	A	553	SER	0	-0.035	-0.016	33.723	0.011	0.011	0.000	0.000	0.000	0.000
450	A	554	PHE	0	0.075	0.034	35.884	-0.004	-0.004	0.000	0.000	0.000	0.000

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