FMO DATABASE

FMODB ID: YZ592

Calculation Name: 2R5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R5J

Chain ID: A

ChEMBL ID:

UniProt ID: P27232

Base Structure: X-ray

Registration Date: 2023-09-20

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	423
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7001493.721108
FMO2-HF: Nuclear repulsion	6833822.944355
FMO2-HF: Total energy	-167670.776753
FMO2-MP2: Total energy	-168152.851546

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:20:ALA)

Summations of interaction energy for fragment #1(A:20:ALA)

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.
-2.035	-0.145	-0.008	-0.965	-0.918	0.004

Interaction energy analysis for fragmet #1(A:20:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.005

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	22	VAL	0	0.016	0.008	3.877	-0.327	1.563	-0.008	-0.965	-0.918	0.004
4	A	23	SER	0	0.022	-0.010	6.050	0.097	0.097	0.000	0.000	0.000	0.000
5	A	24	THR	0	0.005	0.000	9.843	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	25	ASP	-1	-0.821	-0.904	12.598	-0.514	-0.514	0.000	0.000	0.000	0.000
7	A	26	GLU	-1	-0.930	-0.952	9.228	-0.544	-0.544	0.000	0.000	0.000	0.000
8	A	27	TYR	0	-0.020	-0.010	10.030	0.065	0.065	0.000	0.000	0.000	0.000
9	A	28	VAL	0	-0.055	-0.022	13.493	0.062	0.062	0.000	0.000	0.000	0.000
10	A	29	THR	0	-0.029	0.001	16.577	0.044	0.044	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.852	0.911	17.533	0.419	0.419	0.000	0.000	0.000	0.000
12	A	31	THR	0	-0.002	-0.020	21.982	0.022	0.022	0.000	0.000	0.000	0.000
13	A	32	ASN	0	0.010	0.004	25.809	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	33	ILE	0	-0.008	0.015	28.553	0.014	0.014	0.000	0.000	0.000	0.000
15	A	34	TYR	0	0.027	0.003	26.176	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	35	TYR	0	0.022	0.009	30.505	0.011	0.011	0.000	0.000	0.000	0.000
17	A	36	HIS	1	0.857	0.934	31.530	0.121	0.121	0.000	0.000	0.000	0.000
18	A	37	ALA	0	0.014	0.014	32.357	0.001	0.001	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.013	-0.011	34.314	0.001	0.001	0.000	0.000	0.000	0.000
20	A	39	SER	0	0.007	0.017	35.755	0.002	0.002	0.000	0.000	0.000	0.000
21	A	40	SER	0	-0.015	-0.008	37.448	0.003	0.003	0.000	0.000	0.000	0.000
22	A	41	ARG	1	0.842	0.890	40.449	0.070	0.070	0.000	0.000	0.000	0.000
23	A	42	LEU	0	0.009	0.024	36.178	0.002	0.002	0.000	0.000	0.000	0.000
24	A	43	LEU	0	-0.005	-0.006	40.556	0.001	0.001	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.012	0.010	41.545	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	45	VAL	0	-0.010	-0.017	43.571	0.002	0.002	0.000	0.000	0.000	0.000
27	A	46	GLY	0	0.004	-0.006	46.152	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	47	HIS	0	0.016	0.017	47.155	0.001	0.001	0.000	0.000	0.000	0.000
29	A	48	PRO	0	0.058	0.034	45.374	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	49	TYR	0	-0.063	-0.064	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	50	TYR	0	0.036	-0.003	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	51	ALA	0	-0.008	0.009	44.536	0.000	0.000	0.000	0.000	0.000	0.000
33	A	52	ILE	0	0.008	0.015	46.610	0.002	0.002	0.000	0.000	0.000	0.000
34	A	53	LYS	1	0.922	0.963	46.884	0.042	0.042	0.000	0.000	0.000	0.000
35	A	54	LYN	0	-0.036	-0.018	50.771	0.001	0.001	0.000	0.000	0.000	0.000
36	A	55	GLN	0	-0.017	-0.010	53.782	0.000	0.000	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.805	-0.891	56.446	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	57	SER	0	-0.043	-0.026	51.807	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	58	ASN	0	-0.001	-0.009	46.493	0.000	0.000	0.000	0.000	0.000	0.000
40	A	59	LYS	1	0.973	0.985	47.297	0.051	0.051	0.000	0.000	0.000	0.000
41	A	60	ILE	0	0.013	-0.004	44.218	0.002	0.002	0.000	0.000	0.000	0.000
42	A	61	ALA	0	-0.045	-0.022	47.563	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	62	VAL	0	-0.024	-0.008	48.724	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	63	PRO	0	0.026	0.017	43.386	0.002	0.002	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.828	0.919	41.373	0.056	0.056	0.000	0.000	0.000	0.000
46	A	65	VAL	0	-0.035	-0.011	41.932	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	66	SER	0	0.029	0.009	41.278	0.004	0.004	0.000	0.000	0.000	0.000
48	A	67	GLY	0	0.037	0.019	39.934	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	68	LEU	0	-0.041	-0.019	38.525	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	69	GLN	0	-0.019	-0.023	36.451	0.002	0.002	0.000	0.000	0.000	0.000
51	A	70	TYR	0	-0.063	-0.053	29.053	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	71	ARG	1	0.828	0.924	32.829	0.094	0.094	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.008	-0.005	27.882	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	73	PHE	0	0.021	0.002	30.558	0.002	0.002	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.845	0.925	26.795	0.174	0.174	0.000	0.000	0.000	0.000
56	A	75	VAL	0	-0.011	-0.006	28.070	0.011	0.011	0.000	0.000	0.000	0.000
57	A	76	LYS	1	0.858	0.933	26.001	0.221	0.221	0.000	0.000	0.000	0.000
58	A	77	LEU	0	0.004	0.005	25.748	0.012	0.012	0.000	0.000	0.000	0.000
59	A	78	PRO	0	0.008	0.019	29.569	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	79	ASP	-1	-0.771	-0.873	26.774	-0.264	-0.264	0.000	0.000	0.000	0.000
61	A	80	PRO	0	-0.008	0.005	25.795	0.016	0.016	0.000	0.000	0.000	0.000
62	A	81	ASN	0	-0.020	-0.033	24.247	0.002	0.002	0.000	0.000	0.000	0.000
63	A	82	LYS	1	0.848	0.915	28.140	0.217	0.217	0.000	0.000	0.000	0.000
64	A	83	PHE	0	-0.026	-0.002	31.489	0.012	0.012	0.000	0.000	0.000	0.000
65	A	84	GLY	0	0.034	0.026	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	85	PHE	0	-0.017	-0.014	29.886	0.006	0.006	0.000	0.000	0.000	0.000
67	A	86	PRO	0	0.010	0.006	33.920	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	87	ASP	-1	-0.859	-0.941	29.996	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	88	THR	0	-0.065	-0.033	28.359	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	89	SER	0	0.011	0.001	30.698	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	90	PHE	0	-0.029	-0.005	27.763	0.002	0.002	0.000	0.000	0.000	0.000
72	A	91	TYR	0	-0.009	-0.020	24.486	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	92	ASP	-1	-0.745	-0.827	26.004	-0.192	-0.192	0.000	0.000	0.000	0.000
74	A	93	PRO	0	-0.026	-0.012	25.872	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	94	ALA	0	-0.036	-0.005	26.781	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	95	SER	0	-0.062	-0.060	22.577	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	96	GLN	0	0.000	-0.017	21.446	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	97	ARG	1	0.816	0.923	20.901	0.305	0.305	0.000	0.000	0.000	0.000
79	A	98	LEU	0	-0.019	-0.013	22.291	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	99	VAL	0	0.002	-0.002	19.472	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	100	TRP	0	-0.012	-0.006	22.721	0.009	0.009	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.035	0.020	21.089	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	102	CYS	0	-0.039	-0.015	22.477	0.043	0.043	0.000	0.000	0.000	0.000
84	A	103	THR	0	-0.028	-0.008	23.145	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	104	GLY	0	-0.006	-0.014	25.568	0.011	0.011	0.000	0.000	0.000	0.000
86	A	105	VAL	0	-0.007	0.002	27.268	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.784	-0.876	30.100	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	107	VAL	0	0.025	0.022	31.345	0.000	0.000	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.001	0.005	34.136	0.007	0.007	0.000	0.000	0.000	0.000
90	A	109	ARG	1	0.720	0.829	36.871	0.081	0.081	0.000	0.000	0.000	0.000
91	A	110	GLY	0	0.017	0.012	40.185	0.002	0.002	0.000	0.000	0.000	0.000
92	A	111	GLN	0	-0.037	-0.047	43.577	0.003	0.003	0.000	0.000	0.000	0.000
93	A	112	PRO	0	-0.014	0.006	45.626	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.018	-0.013	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	114	GLY	0	-0.023	-0.012	45.620	0.003	0.003	0.000	0.000	0.000	0.000
96	A	115	VAL	0	-0.015	-0.009	44.794	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	116	GLY	0	0.032	0.029	45.405	0.001	0.001	0.000	0.000	0.000	0.000
98	A	117	ILE	0	-0.047	-0.024	46.879	0.002	0.002	0.000	0.000	0.000	0.000
99	A	118	SER	0	-0.009	-0.021	45.040	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	GLY	0	0.080	0.017	47.919	0.002	0.002	0.000	0.000	0.000	0.000
101	A	120	HIS	0	-0.020	-0.010	49.041	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	121	PRO	0	0.001	-0.010	51.646	0.001	0.001	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.017	-0.006	53.950	0.001	0.001	0.000	0.000	0.000	0.000
104	A	123	LEU	0	0.049	0.032	48.576	0.000	0.000	0.000	0.000	0.000	0.000
105	A	124	ASN	0	-0.050	-0.051	49.967	0.002	0.002	0.000	0.000	0.000	0.000
106	A	125	LYS	1	0.794	0.899	50.850	0.013	0.013	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.040	-0.007	53.419	0.000	0.000	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.859	-0.943	55.556	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.883	-0.953	55.034	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	129	THR	0	-0.049	-0.042	52.416	0.001	0.001	0.000	0.000	0.000	0.000
111	A	130	GLU	-1	-0.881	-0.925	52.324	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	131	ASN	0	-0.044	-0.037	54.863	0.001	0.001	0.000	0.000	0.000	0.000
113	A	132	SER	0	0.031	0.038	58.567	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	133	ASN	0	0.005	0.006	60.393	0.001	0.001	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.847	0.903	63.684	0.003	0.003	0.000	0.000	0.000	0.000
116	A	135	TYR	0	-0.004	-0.004	62.063	0.000	0.000	0.000	0.000	0.000	0.000
117	A	136	VAL	0	-0.007	-0.005	63.646	0.000	0.000	0.000	0.000	0.000	0.000
118	A	137	GLY	0	0.016	0.011	63.843	0.000	0.000	0.000	0.000	0.000	0.000
119	A	138	ASN	0	-0.017	-0.014	62.468	0.000	0.000	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.040	0.037	60.200	0.000	0.000	0.000	0.000	0.000	0.000
121	A	140	GLY	0	0.015	0.014	62.611	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	THR	0	-0.031	-0.023	60.147	0.000	0.000	0.000	0.000	0.000	0.000
123	A	142	ASP	-1	-0.845	-0.894	57.762	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	143	ASN	0	-0.005	-0.012	58.380	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	ARG	1	0.790	0.874	53.348	0.016	0.016	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.787	-0.881	55.842	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	146	CYS	0	-0.046	-0.016	55.319	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	147	ILE	0	-0.009	0.015	51.407	0.000	0.000	0.000	0.000	0.000	0.000
129	A	148	SER	0	-0.029	-0.032	50.641	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	149	MET	0	0.020	0.019	46.490	0.001	0.001	0.000	0.000	0.000	0.000
131	A	150	ASP	-1	-0.755	-0.831	46.260	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	151	TYR	0	-0.032	-0.057	41.210	0.002	0.002	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.800	0.888	33.225	0.051	0.051	0.000	0.000	0.000	0.000
134	A	153	GLN	0	-0.062	-0.020	38.949	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	154	THR	0	0.040	-0.007	33.199	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	GLN	0	-0.015	0.005	34.424	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	156	LEU	0	-0.021	-0.010	28.177	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	CYS	0	-0.013	-0.006	28.732	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	158	LEU	0	0.029	0.018	23.533	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	159	ILE	0	0.010	-0.003	23.289	0.008	0.008	0.000	0.000	0.000	0.000
141	A	160	GLY	0	0.090	0.058	20.178	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	161	CYS	0	-0.099	-0.028	18.109	0.019	0.019	0.000	0.000	0.000	0.000
143	A	162	ARG	1	0.868	0.915	15.589	0.427	0.427	0.000	0.000	0.000	0.000
144	A	163	PRO	0	-0.013	0.004	20.362	0.011	0.011	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.025	0.009	21.270	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	165	ILE	0	0.000	-0.028	19.118	0.014	0.014	0.000	0.000	0.000	0.000
147	A	166	GLY	0	0.003	-0.006	22.979	0.001	0.001	0.000	0.000	0.000	0.000
148	A	167	GLU	-1	-0.950	-0.970	24.886	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	168	HIS	0	0.031	-0.009	26.572	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	169	TRP	0	0.031	0.015	29.339	0.005	0.005	0.000	0.000	0.000	0.000
151	A	170	GLY	0	0.024	0.006	31.566	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	171	LYS	1	0.879	0.933	33.302	0.017	0.017	0.000	0.000	0.000	0.000
153	A	172	GLY	0	0.048	0.027	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	173	THR	0	-0.057	-0.023	32.417	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	174	PRO	0	-0.026	-0.009	33.814	0.005	0.005	0.000	0.000	0.000	0.000
156	A	175	SER	0	0.017	0.005	34.812	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	ASN	0	-0.025	-0.022	35.760	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	177	ALA	0	0.022	0.014	37.830	0.004	0.004	0.000	0.000	0.000	0.000
159	A	178	ASN	0	-0.021	-0.014	40.913	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	179	GLN	0	0.022	0.010	42.520	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	VAL	0	0.018	0.017	40.287	0.000	0.000	0.000	0.000	0.000	0.000
162	A	181	LYS	1	0.858	0.921	43.519	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	182	ALA	0	0.000	-0.014	46.656	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLY	0	-0.009	-0.008	47.596	0.001	0.001	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.873	-0.920	44.493	0.013	0.013	0.000	0.000	0.000	0.000
166	A	185	CYS	0	-0.022	-0.004	41.927	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	186	PRO	0	-0.057	-0.019	38.990	0.002	0.002	0.000	0.000	0.000	0.000
168	A	187	PRO	0	0.038	0.015	34.936	0.000	0.000	0.000	0.000	0.000	0.000
169	A	188	LEU	0	-0.009	-0.005	33.885	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	189	GLU	-1	-0.900	-0.962	28.510	0.008	0.008	0.000	0.000	0.000	0.000
171	A	190	LEU	0	-0.037	-0.010	25.403	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	191	LEU	0	-0.004	0.013	25.948	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	192	ASN	0	-0.013	-0.019	21.398	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	193	THR	0	-0.026	-0.020	24.566	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	194	VAL	0	0.020	0.014	23.446	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	195	LEU	0	-0.015	0.004	25.431	0.016	0.016	0.000	0.000	0.000	0.000
177	A	196	GLN	0	0.007	-0.025	27.584	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	197	ASP	-1	-0.850	-0.931	30.400	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	198	GLY	0	0.000	0.002	33.440	0.004	0.004	0.000	0.000	0.000	0.000
180	A	199	ASP	-1	-0.776	-0.863	30.947	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	200	MET	0	-0.008	0.005	34.376	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	201	VAL	0	0.021	0.015	32.423	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	202	ASP	-1	-0.832	-0.908	33.439	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	203	THR	0	0.028	0.001	35.291	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	204	GLY	0	0.018	0.005	37.813	0.002	0.002	0.000	0.000	0.000	0.000
186	A	205	PHE	0	-0.012	-0.007	39.370	0.003	0.003	0.000	0.000	0.000	0.000
187	A	206	GLY	0	0.029	0.028	35.706	0.003	0.003	0.000	0.000	0.000	0.000
188	A	207	ALA	0	-0.013	-0.007	31.254	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	208	MET	0	0.008	0.007	32.615	0.004	0.004	0.000	0.000	0.000	0.000
190	A	209	ASP	-1	-0.792	-0.873	34.539	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.081	0.029	36.311	0.005	0.005	0.000	0.000	0.000	0.000
192	A	211	THR	0	-0.063	-0.044	38.412	0.002	0.002	0.000	0.000	0.000	0.000
193	A	212	THR	0	-0.102	-0.056	37.726	0.004	0.004	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.012	0.000	36.360	0.004	0.004	0.000	0.000	0.000	0.000
195	A	214	GLN	0	-0.016	-0.019	40.461	0.002	0.002	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.025	0.013	43.920	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	ASN	0	0.013	0.002	46.260	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	217	LYS	1	0.953	0.988	46.259	0.028	0.028	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.007	-0.025	47.255	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	219	ASP	-1	-0.847	-0.899	45.160	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	220	VAL	0	0.009	0.029	42.693	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.021	0.010	45.035	0.000	0.000	0.000	0.000	0.000	0.000
203	A	222	LEU	0	0.016	-0.009	45.447	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	223	ASP	-1	-0.846	-0.880	43.504	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	224	ILE	0	0.044	0.016	39.862	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	225	CYS	0	-0.084	-0.006	41.319	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	SER	0	-0.016	-0.030	42.399	0.003	0.003	0.000	0.000	0.000	0.000
208	A	227	SER	0	-0.070	-0.035	38.264	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	228	ILE	0	0.014	0.020	32.273	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	CYS	0	-0.080	-0.013	34.805	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.843	0.909	29.078	0.099	0.099	0.000	0.000	0.000	0.000
212	A	231	TYR	0	-0.024	-0.025	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	232	PRO	0	0.010	0.001	25.172	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	233	ASP	-1	-0.768	-0.863	21.039	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	234	TYR	0	0.023	-0.019	20.556	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	235	LEU	0	0.024	0.026	19.266	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	236	LYS	1	0.927	0.964	16.650	0.069	0.069	0.000	0.000	0.000	0.000
218	A	237	MET	0	-0.058	-0.010	15.604	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	238	VAL	0	-0.040	-0.014	15.586	-0.051	-0.051	0.000	0.000	0.000	0.000
220	A	239	SER	0	-0.041	-0.024	12.961	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	240	GLU	-1	-0.820	-0.876	11.526	-0.528	-0.528	0.000	0.000	0.000	0.000
222	A	241	PRO	0	0.002	0.000	6.501	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	242	TYR	0	0.055	0.026	6.565	-0.333	-0.333	0.000	0.000	0.000	0.000
224	A	243	GLY	0	0.051	0.023	9.927	0.065	0.065	0.000	0.000	0.000	0.000
225	A	244	ASP	-1	-0.792	-0.915	13.321	-0.776	-0.776	0.000	0.000	0.000	0.000
226	A	245	MET	0	-0.098	-0.033	15.682	0.080	0.080	0.000	0.000	0.000	0.000
227	A	246	LEU	0	-0.017	-0.028	17.184	0.053	0.053	0.000	0.000	0.000	0.000
228	A	247	PHE	0	0.074	0.038	16.952	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	248	PHE	0	-0.003	-0.008	18.365	0.019	0.019	0.000	0.000	0.000	0.000
230	A	249	TYR	0	-0.011	-0.009	20.543	0.011	0.011	0.000	0.000	0.000	0.000
231	A	250	LEU	0	-0.012	0.009	24.165	0.009	0.009	0.000	0.000	0.000	0.000
232	A	251	ARG	1	0.916	0.966	24.115	0.089	0.089	0.000	0.000	0.000	0.000
233	A	252	ARG	1	0.890	0.927	29.819	0.079	0.079	0.000	0.000	0.000	0.000
234	A	253	GLU	-1	-0.806	-0.872	30.730	-0.064	-0.064	0.000	0.000	0.000	0.000
235	A	254	GLN	0	-0.040	-0.011	34.971	0.006	0.006	0.000	0.000	0.000	0.000
236	A	255	MET	0	-0.010	-0.008	38.262	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	256	PHE	0	-0.016	-0.001	40.726	0.002	0.002	0.000	0.000	0.000	0.000
238	A	257	VAL	0	0.031	0.001	43.641	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	ARG	1	0.827	0.910	46.070	0.026	0.026	0.000	0.000	0.000	0.000
240	A	259	HIS	0	0.055	0.022	48.869	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	LEU	0	-0.030	-0.003	48.035	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	PHE	0	0.029	0.010	50.039	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	ASN	0	-0.002	-0.013	50.508	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	ARG	1	0.836	0.928	45.250	0.014	0.014	0.000	0.000	0.000	0.000
245	A	264	ALA	0	0.007	0.011	51.358	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	GLY	0	0.009	-0.009	52.853	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	266	THR	0	-0.037	-0.011	52.320	0.000	0.000	0.000	0.000	0.000	0.000
248	A	267	VAL	0	0.027	0.012	49.269	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	268	GLY	0	0.016	0.017	48.319	0.000	0.000	0.000	0.000	0.000	0.000
250	A	269	GLU	-1	-0.859	-0.931	43.682	0.010	0.010	0.000	0.000	0.000	0.000
251	A	270	THR	0	-0.082	-0.040	47.847	0.000	0.000	0.000	0.000	0.000	0.000
252	A	271	VAL	0	0.026	0.006	50.634	0.002	0.002	0.000	0.000	0.000	0.000
253	A	272	PRO	0	0.031	0.020	49.068	0.000	0.000	0.000	0.000	0.000	0.000
254	A	273	ALA	0	-0.027	-0.015	52.198	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	ASP	-1	-0.859	-0.941	52.181	0.020	0.020	0.000	0.000	0.000	0.000
256	A	275	LEU	0	0.000	0.005	49.225	0.000	0.000	0.000	0.000	0.000	0.000
257	A	276	TYR	0	0.009	0.006	53.770	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	277	ILE	0	0.020	0.007	57.084	0.000	0.000	0.000	0.000	0.000	0.000
259	A	278	LYS	1	0.796	0.899	58.269	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	279	GLY	0	0.012	0.019	62.425	0.000	0.000	0.000	0.000	0.000	0.000
261	A	280	THR	0	0.008	-0.008	64.366	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	THR	0	-0.039	-0.016	66.636	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	282	GLY	0	0.069	0.031	63.751	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	THR	0	-0.044	-0.024	60.376	0.001	0.001	0.000	0.000	0.000	0.000
265	A	284	LEU	0	0.004	0.012	54.814	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	PRO	0	0.007	0.012	57.684	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	SER	0	-0.013	-0.010	53.302	0.001	0.001	0.000	0.000	0.000	0.000
268	A	287	THR	0	0.062	0.010	50.687	0.000	0.000	0.000	0.000	0.000	0.000
269	A	288	SER	0	-0.005	0.020	48.072	0.001	0.001	0.000	0.000	0.000	0.000
270	A	289	TYR	0	-0.011	-0.012	48.100	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	290	PHE	0	-0.035	-0.023	45.571	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	PRO	0	0.011	0.019	43.147	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	THR	0	-0.001	0.003	45.441	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	293	PRO	0	-0.038	-0.026	42.479	0.001	0.001	0.000	0.000	0.000	0.000
275	A	294	SER	0	0.006	-0.013	44.217	0.000	0.000	0.000	0.000	0.000	0.000
276	A	295	GLY	0	0.019	0.006	42.352	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	SER	0	-0.071	-0.038	43.252	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	297	MET	0	0.019	0.011	44.465	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	VAL	0	-0.013	0.017	42.312	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	299	THR	0	-0.019	-0.041	43.079	0.001	0.001	0.000	0.000	0.000	0.000
281	A	300	SER	0	0.041	-0.012	42.625	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	301	ASP	-1	-0.851	-0.901	41.830	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	302	ALA	0	-0.022	0.000	39.176	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	303	GLN	0	-0.009	0.026	37.723	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	304	ILE	0	0.008	0.004	31.167	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	305	PHE	0	-0.019	0.021	32.571	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	306	ASN	0	-0.068	-0.051	35.683	0.004	0.004	0.000	0.000	0.000	0.000
288	A	307	LYS	1	0.918	0.961	34.870	0.088	0.088	0.000	0.000	0.000	0.000
289	A	308	PRO	0	-0.013	-0.002	32.416	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	309	TYR	0	-0.062	-0.062	27.790	0.002	0.002	0.000	0.000	0.000	0.000
291	A	310	TRP	0	0.043	0.006	27.341	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.005	0.006	21.535	0.007	0.007	0.000	0.000	0.000	0.000
293	A	312	GLN	0	-0.001	-0.006	21.752	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	313	ARG	1	0.898	0.937	18.232	0.212	0.212	0.000	0.000	0.000	0.000
295	A	314	ALA	0	0.002	0.026	15.975	0.034	0.034	0.000	0.000	0.000	0.000
296	A	315	GLN	0	-0.076	-0.043	15.369	0.036	0.036	0.000	0.000	0.000	0.000
297	A	316	GLY	0	0.037	0.017	12.812	0.032	0.032	0.000	0.000	0.000	0.000
298	A	317	HIS	0	-0.041	-0.024	6.673	0.092	0.092	0.000	0.000	0.000	0.000
299	A	318	ASN	0	-0.044	-0.019	10.997	0.000	0.000	0.000	0.000	0.000	0.000
300	A	319	ASN	0	0.016	-0.015	13.968	0.142	0.142	0.000	0.000	0.000	0.000
301	A	320	GLY	0	0.042	0.018	16.301	0.040	0.040	0.000	0.000	0.000	0.000
302	A	321	ILE	0	0.005	0.009	16.474	0.058	0.058	0.000	0.000	0.000	0.000
303	A	322	CYS	0	-0.035	-0.014	18.618	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	323	TRP	0	0.062	0.004	13.955	0.072	0.072	0.000	0.000	0.000	0.000
305	A	324	SER	0	0.011	-0.012	19.623	0.019	0.019	0.000	0.000	0.000	0.000
306	A	325	ASN	0	-0.048	-0.021	22.189	0.030	0.030	0.000	0.000	0.000	0.000
307	A	326	GLN	0	0.019	-0.001	22.763	0.057	0.057	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.003	-0.001	22.870	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	328	PHE	0	0.003	0.005	23.130	0.022	0.022	0.000	0.000	0.000	0.000
310	A	329	VAL	0	-0.013	0.006	25.114	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	330	THR	0	-0.001	0.002	26.323	0.012	0.012	0.000	0.000	0.000	0.000
312	A	331	VAL	0	-0.025	-0.026	28.295	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	VAL	0	0.051	0.032	31.274	0.003	0.003	0.000	0.000	0.000	0.000
314	A	333	ASP	-1	-0.738	-0.834	33.962	-0.076	-0.076	0.000	0.000	0.000	0.000
315	A	334	THR	0	0.026	0.017	37.123	0.004	0.004	0.000	0.000	0.000	0.000
316	A	335	THR	0	-0.064	-0.045	39.234	0.004	0.004	0.000	0.000	0.000	0.000
317	A	336	ARG	1	0.912	0.936	39.951	0.074	0.074	0.000	0.000	0.000	0.000
318	A	337	SER	0	-0.043	-0.011	42.246	0.001	0.001	0.000	0.000	0.000	0.000
319	A	338	THR	0	-0.020	-0.012	44.088	0.003	0.003	0.000	0.000	0.000	0.000
320	A	339	ASN	0	0.006	-0.001	47.504	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	340	MET	0	-0.019	-0.002	49.669	0.002	0.002	0.000	0.000	0.000	0.000
322	A	341	SER	0	0.031	0.012	52.781	0.000	0.000	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.068	-0.039	55.569	0.000	0.000	0.000	0.000	0.000	0.000
324	A	343	CYS	0	-0.020	-0.024	58.029	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	SER	0	-0.055	-0.025	61.533	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	345	ALA	0	-0.007	0.004	63.993	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	VAL	0	-0.038	-0.014	67.067	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	347	SER	0	-0.007	-0.016	69.026	0.000	0.000	0.000	0.000	0.000	0.000
329	A	348	SER	0	-0.019	-0.008	71.230	0.001	0.001	0.000	0.000	0.000	0.000
330	A	349	SER	0	0.023	0.011	72.876	0.000	0.000	0.000	0.000	0.000	0.000
331	A	350	ASP	-1	-0.824	-0.888	74.562	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	351	SER	0	0.005	0.009	76.158	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	THR	0	-0.064	-0.053	76.835	0.001	0.001	0.000	0.000	0.000	0.000
334	A	353	TYR	0	0.009	0.015	66.620	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	LYS	1	0.901	0.940	72.105	0.020	0.020	0.000	0.000	0.000	0.000
336	A	355	ASN	0	0.030	0.007	66.662	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	ASP	-1	-0.879	-0.934	67.701	-0.021	-0.021	0.000	0.000	0.000	0.000
338	A	357	ASN	0	-0.067	-0.036	69.085	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	358	PHE	0	-0.020	-0.022	65.726	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	LYS	1	0.953	0.984	61.973	0.028	0.028	0.000	0.000	0.000	0.000
341	A	360	GLU	-1	-0.788	-0.887	59.313	-0.031	-0.031	0.000	0.000	0.000	0.000
342	A	361	TYR	0	-0.080	-0.037	55.601	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	LEU	0	0.016	0.016	51.325	0.000	0.000	0.000	0.000	0.000	0.000
344	A	363	ARG	1	0.886	0.934	50.375	0.045	0.045	0.000	0.000	0.000	0.000
345	A	364	HIS	0	0.090	0.054	43.458	0.002	0.002	0.000	0.000	0.000	0.000
346	A	365	GLY	0	-0.003	0.000	46.499	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	366	GLU	-1	-0.811	-0.891	40.210	-0.075	-0.075	0.000	0.000	0.000	0.000
348	A	367	GLU	-1	-0.771	-0.870	42.103	-0.071	-0.071	0.000	0.000	0.000	0.000
349	A	368	TYR	0	0.029	0.009	35.480	0.001	0.001	0.000	0.000	0.000	0.000
350	A	369	ASP	-1	-0.870	-0.925	38.190	-0.105	-0.105	0.000	0.000	0.000	0.000
351	A	370	LEU	0	-0.016	0.004	32.404	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	371	GLN	0	-0.004	0.001	34.447	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	372	PHE	0	0.029	-0.002	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	373	ILE	0	-0.008	-0.004	29.350	0.011	0.011	0.000	0.000	0.000	0.000
355	A	374	PHE	0	0.014	-0.001	25.716	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	375	GLN	0	0.048	0.021	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	376	LEU	0	0.007	0.003	24.932	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	377	CYS	0	-0.033	0.010	20.637	0.002	0.002	0.000	0.000	0.000	0.000
359	A	378	LYS	1	0.878	0.935	21.752	0.244	0.244	0.000	0.000	0.000	0.000
360	A	379	ILE	0	0.021	0.009	16.250	-0.025	-0.025	0.000	0.000	0.000	0.000
361	A	380	THR	0	0.034	0.011	17.955	0.041	0.041	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.004	0.001	16.902	-0.067	-0.067	0.000	0.000	0.000	0.000
363	A	382	THR	0	-0.003	-0.021	14.160	0.049	0.049	0.000	0.000	0.000	0.000
364	A	383	ALA	0	0.017	-0.001	14.875	-0.055	-0.055	0.000	0.000	0.000	0.000
365	A	384	ASP	-1	-0.809	-0.871	10.253	-0.615	-0.615	0.000	0.000	0.000	0.000
366	A	385	VAL	0	0.011	0.003	10.106	-0.237	-0.237	0.000	0.000	0.000	0.000
367	A	386	MET	0	-0.026	-0.007	11.728	-0.083	-0.083	0.000	0.000	0.000	0.000
368	A	387	THR	0	-0.011	-0.014	8.806	0.017	0.017	0.000	0.000	0.000	0.000
369	A	388	TYR	0	-0.029	-0.001	4.937	-0.213	-0.213	0.000	0.000	0.000	0.000
370	A	389	ILE	0	0.026	-0.001	8.337	-0.097	-0.097	0.000	0.000	0.000	0.000
371	A	390	HIS	0	-0.036	-0.017	11.524	0.028	0.028	0.000	0.000	0.000	0.000
372	A	391	SER	0	-0.045	-0.032	7.391	0.146	0.146	0.000	0.000	0.000	0.000
373	A	392	MET	0	-0.092	-0.011	9.043	-0.069	-0.069	0.000	0.000	0.000	0.000
374	A	393	ASN	0	-0.024	-0.038	9.812	0.215	0.215	0.000	0.000	0.000	0.000
375	A	394	PRO	0	0.024	0.038	13.572	0.003	0.003	0.000	0.000	0.000	0.000
376	A	395	SER	0	0.028	-0.017	15.547	0.023	0.023	0.000	0.000	0.000	0.000
377	A	396	ILE	0	-0.055	-0.009	14.330	0.044	0.044	0.000	0.000	0.000	0.000
378	A	397	LEU	0	-0.002	-0.007	14.514	0.035	0.035	0.000	0.000	0.000	0.000
379	A	398	GLU	-1	-0.904	-0.938	18.731	-0.290	-0.290	0.000	0.000	0.000	0.000
380	A	399	ASP	-1	-0.843	-0.901	21.460	-0.280	-0.280	0.000	0.000	0.000	0.000
381	A	400	TRP	0	-0.061	-0.023	17.206	0.013	0.013	0.000	0.000	0.000	0.000
382	A	401	ASN	0	-0.037	-0.038	22.645	0.034	0.034	0.000	0.000	0.000	0.000
383	A	402	GLY	0	0.008	0.013	25.669	0.002	0.002	0.000	0.000	0.000	0.000
384	A	403	GLY	0	-0.009	-0.013	26.825	0.015	0.015	0.000	0.000	0.000	0.000
385	A	404	SER	0	-0.032	-0.014	23.802	0.009	0.009	0.000	0.000	0.000	0.000
386	A	405	GLY	0	0.003	-0.006	25.734	0.016	0.016	0.000	0.000	0.000	0.000
387	A	406	GLY	0	0.000	0.006	26.673	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	407	ASP	-1	-0.884	-0.957	27.609	-0.132	-0.132	0.000	0.000	0.000	0.000
389	A	440	PRO	0	-0.003	0.002	23.344	0.007	0.007	0.000	0.000	0.000	0.000
390	A	441	LEU	0	-0.020	-0.022	23.054	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	442	LYS	1	0.860	0.942	26.517	0.123	0.123	0.000	0.000	0.000	0.000
392	A	443	ASN	0	-0.036	-0.018	28.188	0.012	0.012	0.000	0.000	0.000	0.000
393	A	444	TYR	0	0.011	0.014	24.183	0.009	0.009	0.000	0.000	0.000	0.000
394	A	445	THR	0	0.007	0.019	29.998	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	446	PHE	0	0.013	-0.014	26.327	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	447	TRP	0	-0.005	0.005	31.871	0.007	0.007	0.000	0.000	0.000	0.000
397	A	448	GLU	-1	-0.835	-0.911	31.519	-0.167	-0.167	0.000	0.000	0.000	0.000
398	A	449	VAL	0	-0.036	-0.022	32.452	0.010	0.010	0.000	0.000	0.000	0.000
399	A	450	ASP	-1	-0.785	-0.881	32.557	-0.166	-0.166	0.000	0.000	0.000	0.000
400	A	451	LEU	0	-0.041	-0.029	31.346	0.010	0.010	0.000	0.000	0.000	0.000
401	A	452	LYS	1	0.849	0.903	32.341	0.160	0.160	0.000	0.000	0.000	0.000
402	A	453	GLU	-1	-0.875	-0.942	34.767	-0.130	-0.130	0.000	0.000	0.000	0.000
403	A	454	LYS	1	0.824	0.914	35.740	0.119	0.119	0.000	0.000	0.000	0.000
404	A	455	PHE	0	-0.024	-0.006	29.346	0.000	0.000	0.000	0.000	0.000	0.000
405	A	456	SER	0	-0.047	-0.034	35.443	0.007	0.007	0.000	0.000	0.000	0.000
406	A	457	ALA	0	0.073	0.030	35.519	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	458	ASP	-1	-0.860	-0.898	36.575	-0.109	-0.109	0.000	0.000	0.000	0.000
408	A	459	LEU	0	-0.040	-0.036	33.410	0.004	0.004	0.000	0.000	0.000	0.000
409	A	460	ASP	-1	-0.766	-0.867	37.522	-0.085	-0.085	0.000	0.000	0.000	0.000
410	A	461	GLN	0	-0.080	-0.043	40.708	0.005	0.005	0.000	0.000	0.000	0.000
411	A	462	PHE	0	0.015	0.002	38.353	0.001	0.001	0.000	0.000	0.000	0.000
412	A	463	PRO	0	-0.010	0.003	39.468	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	464	LEU	0	0.025	0.009	32.288	0.000	0.000	0.000	0.000	0.000	0.000
414	A	465	GLY	0	0.032	0.008	35.097	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	466	ARG	1	0.866	0.917	36.153	0.084	0.084	0.000	0.000	0.000	0.000
416	A	467	LYS	1	0.782	0.875	35.904	0.102	0.102	0.000	0.000	0.000	0.000
417	A	468	PHE	0	-0.012	-0.008	28.702	0.001	0.001	0.000	0.000	0.000	0.000
418	A	469	LEU	0	-0.010	-0.005	33.463	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	470	LEU	0	-0.007	0.011	35.710	0.002	0.002	0.000	0.000	0.000	0.000
420	A	471	GLN	0	-0.068	-0.037	29.667	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	472	ALA	0	0.012	0.007	30.802	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	473	GLY	0	-0.032	0.004	31.731	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	474	LEU	0	-0.051	-0.030	32.113	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ALA)