FMO DATABASE

FMODB ID: 89JGY

Calculation Name: 3KHZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5HF23

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7154712.203096
FMO2-HF: Nuclear repulsion	6982368.899698
FMO2-HF: Total energy	-172343.303398
FMO2-MP2: Total energy	-172843.975951

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-9.258	-3.921	2.046	-2.487	-4.894	0.003

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	2	TRP	0	0.021	-0.010	2.660	-0.760	1.830	0.560	-1.154	-1.996	-0.003
4	A	3	LYS	1	0.864	0.935	2.772	-6.099	-4.769	1.464	-0.950	-1.844	0.006
5	A	4	GLU	-1	-0.962	-0.965	4.494	-1.794	-1.554	0.001	-0.049	-0.192	0.000
6	A	5	LYS	1	0.900	0.921	6.332	0.998	0.998	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.028	0.020	7.964	0.011	0.011	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.048	-0.027	8.325	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.030	-0.016	10.141	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.101	-0.080	12.738	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.908	-0.930	11.986	0.222	0.222	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.884	-0.957	14.784	0.050	0.050	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.047	-0.021	17.807	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.042	0.041	13.762	0.005	0.005	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.001	-0.003	17.485	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.080	-0.045	19.837	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.686	-0.777	21.118	0.019	0.019	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.014	0.017	19.668	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.859	0.924	22.602	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.008	0.007	25.205	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.042	0.024	24.044	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.046	-0.036	23.583	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.053	-0.019	27.675	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.049	-0.001	30.312	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.930	-0.958	32.065	0.038	0.038	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.088	-0.063	30.771	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.027	-0.026	33.512	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.845	0.907	35.876	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.930	-0.999	37.995	0.021	0.021	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.773	-0.871	41.588	0.018	0.018	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.101	-0.038	43.753	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.860	0.930	44.049	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.000	0.020	43.212	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.104	-0.078	43.685	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.939	-0.976	43.702	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.878	-0.912	42.413	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.030	-0.023	39.803	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.054	0.055	39.012	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.048	0.027	36.268	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.020	0.018	39.234	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.017	-0.044	38.694	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.001	0.003	36.413	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.057	0.017	33.358	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.797	0.898	33.336	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.935	0.961	34.450	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.012	0.005	29.686	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.013	0.013	29.475	0.001	0.001	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.804	-0.896	30.159	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.060	-0.034	25.346	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.004	-0.007	22.477	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	TYR	0	0.017	-0.022	26.616	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.973	-0.971	28.941	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.042	-0.012	22.789	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.070	0.033	24.450	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.007	0.017	25.490	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.628	0.771	22.513	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.842	-0.885	22.118	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.051	-0.024	23.840	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.053	-0.025	19.610	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.010	-0.009	25.804	0.006	0.006	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.042	-0.029	27.487	0.001	0.001	0.000	0.000	0.000	0.000
62	A	61	HIS	0	-0.029	-0.015	29.590	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.788	-0.859	31.714	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.013	-0.009	33.665	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.795	-0.872	36.099	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	HIS	0	-0.077	-0.048	36.320	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.026	-0.007	35.816	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.001	0.016	31.450	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.040	0.023	30.296	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.720	0.841	26.832	0.030	0.030	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.009	0.006	23.532	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.885	-0.920	24.208	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.028	0.008	20.746	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.023	0.017	21.426	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.808	0.878	22.056	0.139	0.139	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.007	0.003	23.714	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.011	-0.001	26.131	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.770	-0.852	23.573	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	78	VAL	0	0.001	0.012	24.139	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.012	0.011	17.137	0.001	0.001	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.007	0.004	21.681	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.055	-0.038	16.800	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.008	0.003	21.065	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	CYS	0	-0.049	-0.016	22.070	0.005	0.005	0.000	0.000	0.000	0.000
85	A	84	HIS	1	0.856	0.901	24.196	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.018	0.000	26.037	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.874	-0.896	28.171	0.039	0.039	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.032	-0.014	28.868	0.006	0.006	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.076	0.040	31.387	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.060	0.010	33.785	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.001	0.019	34.388	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.005	-0.010	35.377	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.861	-0.924	38.160	0.052	0.052	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.003	-0.002	36.976	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	TRP	0	0.002	0.016	29.846	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.965	-0.967	32.871	0.061	0.061	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.014	-0.030	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.014	-0.019	33.396	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	PRO	0	-0.009	0.007	31.630	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.050	0.000	31.032	0.004	0.004	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.919	-0.936	31.733	0.035	0.035	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.007	0.006	26.237	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.007	0.004	27.041	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.025	-0.014	21.287	0.012	0.012	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.050	-0.031	22.143	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.938	-0.971	19.691	0.111	0.111	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.783	-0.893	16.282	0.274	0.274	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.002	0.008	17.713	0.032	0.032	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.004	0.011	19.422	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.007	-0.008	22.196	0.007	0.007	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.045	0.017	25.556	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.757	0.895	26.860	-0.059	-0.059	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.031	0.008	26.876	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.091	-0.063	22.487	0.008	0.008	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.094	-0.065	20.486	0.019	0.019	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.824	-0.882	22.225	0.079	0.079	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.713	-0.877	22.121	0.070	0.070	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.832	0.918	22.033	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.017	0.011	20.061	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.020	-0.019	17.424	0.018	0.018	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.013	0.026	17.902	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.016	-0.003	17.994	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.028	-0.012	13.940	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.022	0.004	14.414	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	124	TYR	0	0.001	-0.030	16.009	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.015	-0.053	14.395	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.060	-0.009	12.061	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.011	-0.001	12.973	-0.059	-0.059	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.882	0.946	16.028	0.046	0.046	0.000	0.000	0.000	0.000
130	A	129	ILE	0	-0.012	-0.009	10.763	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.082	-0.051	11.105	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.794	-0.892	14.177	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.721	-0.813	16.241	-0.104	-0.104	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.147	-0.043	10.541	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	134	ASN	0	-0.078	-0.051	16.028	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.054	-0.008	14.036	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.828	-0.913	17.477	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.034	-0.024	15.918	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.791	0.890	19.510	0.182	0.182	0.000	0.000	0.000	0.000
140	A	139	LYS	1	0.853	0.935	19.178	0.155	0.155	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.753	0.840	21.376	0.053	0.053	0.000	0.000	0.000	0.000
142	A	141	ILE	0	0.003	-0.011	17.342	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	142	HIS	0	0.008	0.004	21.606	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.024	-0.001	20.945	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.039	-0.018	22.860	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.005	0.002	24.637	0.007	0.007	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.043	0.002	27.184	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.102	-0.087	29.760	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.789	-0.901	32.485	0.019	0.019	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.916	-0.955	33.127	0.034	0.034	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.994	-0.992	34.170	0.023	0.023	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.141	-0.047	34.035	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.803	-0.945	31.826	0.021	0.021	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.005	0.014	27.799	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.979	0.999	31.687	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.071	-0.012	29.729	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.021	-0.021	35.471	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.793	-0.903	35.086	0.009	0.009	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.746	0.819	37.030	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.059	0.029	29.605	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	PHE	0	0.058	0.003	28.742	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.859	0.953	34.711	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.065	-0.050	37.051	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.847	-0.871	32.287	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.807	-0.862	29.657	-0.046	-0.046	0.000	0.000	0.000	0.000
166	A	165	MET	0	-0.001	-0.001	30.096	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.025	-0.013	24.849	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.043	-0.046	25.294	0.003	0.003	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.013	-0.009	20.069	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	169	GLY	0	0.016	-0.012	20.597	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	PHE	0	-0.044	-0.011	17.865	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.067	0.016	20.700	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	PRO	0	-0.055	-0.014	20.818	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.937	-0.968	22.790	0.046	0.046	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.028	0.032	26.317	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.987	-0.990	27.555	0.022	0.022	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.115	-0.062	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.032	0.026	26.660	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.042	-0.026	24.345	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.010	-0.007	28.081	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.020	-0.022	26.827	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.990	-0.986	28.115	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.829	0.919	30.928	0.026	0.026	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.069	0.044	34.179	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.049	-0.034	37.164	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.050	-0.035	39.651	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.021	0.003	43.255	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.010	-0.003	46.134	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.755	-0.825	49.820	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.038	-0.011	53.019	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.013	-0.026	55.758	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.030	0.027	58.925	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.114	-0.077	62.340	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.884	0.958	65.455	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.015	0.005	67.968	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.065	-0.022	71.182	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.897	-0.944	74.109	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.949	-0.981	76.724	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.043	-0.012	73.766	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.917	-0.946	79.197	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.948	-0.987	78.569	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.011	0.008	74.402	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.871	-0.946	74.751	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.020	-0.025	70.795	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.865	-0.922	71.223	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.057	-0.015	63.535	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.012	-0.011	67.934	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.015	-0.028	62.932	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.006	0.003	56.610	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.790	0.892	56.919	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.009	-0.024	53.255	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.046	0.027	49.866	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.864	-0.928	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.749	0.836	47.782	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.035	-0.032	42.732	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.019	-0.012	39.012	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.015	0.001	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.033	0.033	43.122	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.020	-0.003	45.420	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.925	-0.965	47.149	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.011	-0.022	49.351	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.021	0.007	52.747	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.798	-0.884	55.883	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.007	-0.003	59.455	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.862	0.940	62.685	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.043	0.015	65.994	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.001	0.005	68.887	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.018	-0.016	72.016	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.838	0.949	74.517	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.880	-0.929	77.758	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.041	-0.038	77.367	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	MET	0	0.047	0.005	72.020	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.028	-0.009	73.017	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.907	-0.954	72.815	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.068	0.047	69.231	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.030	-0.012	68.458	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.010	0.010	67.811	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.915	-0.963	67.868	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.058	-0.029	60.688	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.921	-0.963	63.231	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	TYR	0	-0.043	-0.013	63.058	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.011	-0.016	58.529	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	0.005	58.284	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.915	-0.957	58.253	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.068	-0.024	58.703	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.121	-0.075	55.900	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.099	-0.034	53.515	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.029	-0.012	52.933	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.009	-0.003	53.579	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.053	0.007	55.899	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.921	-0.970	58.508	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.036	-0.002	61.836	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.001	0.007	65.096	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.021	-0.009	67.241	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.909	-0.978	70.661	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.053	-0.021	72.717	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.016	0.026	74.888	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.042	-0.019	69.055	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.004	-0.002	67.697	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.033	-0.030	63.291	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.018	-0.003	62.868	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.043	0.023	57.709	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.007	-0.002	54.855	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.850	-0.916	52.320	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.033	-0.024	50.274	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.879	0.935	41.621	0.022	0.022	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.035	0.039	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.059	-0.040	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.024	0.001	35.871	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.048	0.011	39.277	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.062	-0.037	35.555	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.861	-0.933	37.342	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.039	-0.007	39.320	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.012	0.004	41.196	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.035	-0.012	38.647	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.046	-0.033	42.046	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.006	0.008	44.554	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.034	0.002	48.308	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.065	0.042	50.095	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.052	0.024	52.649	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.033	-0.025	51.073	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.020	-0.017	51.579	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.002	0.014	56.030	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.012	-0.007	57.191	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.846	0.944	57.876	0.011	0.011	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.020	0.012	59.862	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.044	0.019	62.121	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.034	-0.019	62.873	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.141	-0.066	64.890	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.034	-0.006	67.415	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.053	-0.030	69.758	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.020	-0.014	66.699	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.758	-0.888	70.262	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.039	-0.054	70.424	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.022	-0.014	67.878	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.068	0.043	66.034	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.027	0.016	65.463	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.017	-0.015	65.909	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.010	0.005	59.003	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.050	0.030	61.223	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.015	-0.007	61.283	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.046	-0.013	56.475	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	SER	0	0.037	0.020	56.880	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.027	-0.025	56.676	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.888	0.965	58.136	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.050	-0.060	55.086	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.003	-0.003	52.509	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.005	0.003	52.282	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.021	-0.014	51.158	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.037	0.011	49.793	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.846	-0.909	44.588	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.005	-0.004	40.761	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.064	0.031	45.291	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.858	-0.914	47.820	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.822	0.907	50.026	0.013	0.013	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.001	0.011	50.216	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.014	-0.001	51.998	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.097	-0.062	47.113	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.895	0.955	45.437	0.021	0.021	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.007	-0.013	39.485	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.061	-0.041	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.008	-0.006	35.023	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.963	-0.974	34.124	-0.044	-0.044	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.000	-0.008	30.087	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.058	-0.010	30.628	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.033	0.029	32.946	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.819	-0.913	35.678	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.002	-0.002	39.256	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.045	-0.022	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.032	-0.018	42.424	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.019	-0.020	43.665	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.015	-0.009	45.629	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.036	0.025	47.288	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.015	-0.006	48.003	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.021	0.002	51.369	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.014	-0.015	54.910	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	TYR	0	0.042	0.005	57.949	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.848	-0.894	61.665	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.048	0.021	64.859	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.970	-1.000	67.685	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.119	-0.091	62.784	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.021	0.008	63.715	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.052	0.036	61.059	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.104	-0.047	54.289	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.038	0.009	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.017	0.001	50.683	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.032	-0.021	47.411	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.005	-0.009	42.980	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.005	0.008	42.887	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.006	-0.007	38.531	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.022	-0.024	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.013	0.031	35.855	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.866	-0.928	34.684	-0.009	-0.009	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.052	0.003	36.413	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.077	-0.029	39.117	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.793	-0.897	42.069	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.023	0.010	43.598	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.844	-0.939	45.540	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.802	0.897	48.580	0.009	0.009	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.018	-0.011	48.386	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	MET	0	-0.006	0.006	48.379	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.851	-0.921	51.334	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.815	0.914	51.496	0.009	0.009	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.014	0.000	53.421	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.003	-0.017	55.055	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ASN	0	-0.070	-0.047	56.619	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.891	-0.927	57.227	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.012	-0.008	57.162	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLN	0	-0.003	0.020	60.304	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.116	-0.061	62.986	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	TYR	0	-0.076	-0.050	61.778	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.013	0.021	64.930	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	PHE	0	0.011	0.001	59.091	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.844	-0.896	59.411	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.019	0.004	52.906	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.892	0.951	54.407	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	LEU	0	0.036	0.011	49.775	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.021	0.012	47.730	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.863	0.925	38.877	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.037	0.009	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.023	-0.008	35.259	0.004	0.004	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.042	0.026	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.044	0.032	34.716	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.082	-0.033	30.663	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	TYR	0	0.043	0.027	22.042	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	VAL	0	-0.013	-0.015	25.457	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.766	-0.872	22.262	0.011	0.011	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.887	0.928	20.829	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.054	-0.035	21.029	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.707	-0.831	20.074	-0.072	-0.072	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.019	0.001	18.653	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.013	-0.011	13.891	-0.036	-0.036	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.038	0.026	15.357	-0.013	-0.013	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.051	-0.031	15.380	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.921	0.967	11.935	0.273	0.273	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.044	0.041	10.679	-0.095	-0.095	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.001	0.009	11.083	0.032	0.032	0.000	0.000	0.000	0.000
398	A	398	THR	0	-0.140	-0.079	8.691	0.063	0.063	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.044	0.022	6.631	-0.099	-0.099	0.000	0.000	0.000	0.000
400	A	400	TYR	0	0.006	-0.004	6.305	0.027	0.027	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.918	0.959	7.799	0.169	0.169	0.000	0.000	0.000	0.000
402	A	402	ASN	0	-0.082	-0.034	3.495	0.333	0.465	0.001	-0.025	-0.107	0.000
403	A	403	GLN	0	-0.090	-0.054	3.285	2.081	2.956	0.021	-0.282	-0.613	0.000
404	A	404	THR	0	-0.007	0.004	5.451	-0.286	-0.286	0.000	0.000	0.000	0.000
405	A	440	HIS	0	0.055	0.023	30.147	0.005	0.005	0.000	0.000	0.000	0.000
406	A	441	GLN	0	-0.038	-0.014	25.962	0.002	0.002	0.000	0.000	0.000	0.000
407	A	442	LYS	1	0.842	0.901	31.011	-0.065	-0.065	0.000	0.000	0.000	0.000
408	A	443	ASN	0	-0.013	-0.029	29.622	0.003	0.003	0.000	0.000	0.000	0.000
409	A	444	GLU	-1	-0.766	-0.864	25.530	0.101	0.101	0.000	0.000	0.000	0.000
410	A	445	TYR	0	-0.049	-0.024	21.061	0.002	0.002	0.000	0.000	0.000	0.000
411	A	446	ILE	0	0.041	0.042	17.538	0.011	0.011	0.000	0.000	0.000	0.000
412	A	447	THR	0	-0.044	-0.038	15.665	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	448	LYS	1	0.913	0.944	14.928	-0.121	-0.121	0.000	0.000	0.000	0.000
414	A	449	LYS	1	0.877	0.910	10.827	-0.286	-0.286	0.000	0.000	0.000	0.000
415	A	450	GLN	0	0.018	0.015	11.556	0.109	0.109	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.050	0.045	13.209	0.045	0.045	0.000	0.000	0.000	0.000
417	A	452	PHE	0	0.067	0.022	10.151	0.002	0.002	0.000	0.000	0.000	0.000
418	A	453	ASN	0	0.030	0.021	7.716	0.552	0.552	0.000	0.000	0.000	0.000
419	A	454	ALA	0	0.028	0.025	9.037	0.032	0.032	0.000	0.000	0.000	0.000
420	A	455	THR	0	0.018	0.014	10.803	-0.108	-0.108	0.000	0.000	0.000	0.000
421	A	456	SER	0	0.000	-0.019	5.289	0.140	0.140	0.000	0.000	0.000	0.000
422	A	457	ILE	0	-0.057	-0.014	6.734	-0.350	-0.350	0.000	0.000	0.000	0.000
423	A	458	TYR	0	0.066	0.037	8.270	-0.207	-0.207	0.000	0.000	0.000	0.000
424	A	459	LEU	0	-0.025	-0.003	7.205	-0.113	-0.113	0.000	0.000	0.000	0.000
425	A	460	GLU	-1	-0.886	-0.942	4.436	-3.979	-3.809	-0.001	-0.027	-0.142	0.000
426	A	461	ALA	0	0.002	-0.003	7.442	-0.029	-0.029	0.000	0.000	0.000	0.000
427	A	462	ILE	0	0.062	0.023	10.748	0.001	0.001	0.000	0.000	0.000	0.000
428	A	463	TYR	0	0.007	0.004	9.564	-0.019	-0.019	0.000	0.000	0.000	0.000
429	A	464	SER	0	-0.130	-0.073	10.149	0.045	0.045	0.000	0.000	0.000	0.000
430	A	465	LEU	0	-0.021	-0.005	12.014	0.040	0.040	0.000	0.000	0.000	0.000
431	A	466	CYS	0	0.015	0.028	15.011	0.045	0.045	0.000	0.000	0.000	0.000
432	A	467	VAL	0	-0.029	0.000	14.025	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)