FMO DATABASE

FMODB ID: N992Q

Calculation Name: 4KMA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KMA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VG38

Base Structure: X-ray

Registration Date: 2023-06-21

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	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7902465.365628
FMO2-HF: Nuclear repulsion	7726683.988091
FMO2-HF: Total energy	-175781.377537
FMO2-MP2: Total energy	-176289.381859

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:-5:ALA)

Summations of interaction energy for fragment #1(A:-5: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.
-6.236	-2.509	5.879	-4.159	-5.447	-0.01

Interaction energy analysis for fragmet #1(A:-5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-3	ASP	-1	-0.819	-0.918	3.838	-3.792	-1.701	-0.007	-1.094	-0.991	0.004
4	A	-2	PRO	0	-0.041	-0.032	5.281	0.610	0.610	0.000	0.000	0.000	0.000
5	A	-1	GLU	-1	-0.977	-0.969	7.668	-0.512	-0.512	0.000	0.000	0.000	0.000
6	A	0	PHE	0	-0.002	0.003	10.000	0.213	0.213	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.048	-0.008	7.949	0.306	0.306	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.009	-0.004	8.216	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	3	GLU	-1	-0.958	-0.978	9.286	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.928	0.965	30.534	0.071	0.071	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.003	-0.017	25.747	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.024	0.020	25.134	0.010	0.010	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.021	0.005	27.344	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.053	0.041	26.602	0.008	0.008	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.007	-0.009	20.314	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.744	0.846	23.905	0.027	0.027	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.057	0.034	26.468	0.011	0.011	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.057	0.033	21.243	0.014	0.014	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.014	-0.010	19.582	0.014	0.014	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.801	-0.869	22.939	0.008	0.008	0.000	0.000	0.000	0.000
21	A	24	HIS	0	-0.035	-0.019	24.740	0.013	0.013	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.038	0.001	19.047	0.012	0.012	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.005	0.006	22.721	0.019	0.019	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.074	-0.040	24.617	0.015	0.015	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.012	0.006	22.426	0.008	0.008	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.062	-0.046	18.547	0.035	0.035	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.031	0.024	22.858	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.055	-0.038	23.077	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.074	-0.046	17.331	0.035	0.035	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.055	0.032	20.455	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.054	-0.029	18.972	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.009	0.026	14.939	0.035	0.035	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.022	-0.018	7.915	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	37	GLN	0	-0.012	-0.016	12.215	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.022	-0.002	7.610	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.027	0.003	10.834	0.036	0.036	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.036	0.017	11.776	-0.094	-0.094	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.055	-0.030	11.714	0.119	0.119	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.038	-0.017	14.875	0.073	0.073	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.885	0.937	16.506	0.317	0.317	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.097	0.042	19.266	0.015	0.015	0.000	0.000	0.000	0.000
42	A	45	TRP	0	-0.007	-0.009	21.200	0.012	0.012	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.094	-0.049	21.672	0.025	0.025	0.000	0.000	0.000	0.000
44	A	47	GLY	0	-0.001	0.000	23.678	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.028	0.007	19.331	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.022	-0.006	14.914	0.093	0.093	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.875	-0.946	14.274	-0.802	-0.802	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.009	0.004	16.451	0.026	0.026	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.047	-0.012	13.503	0.046	0.046	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.805	-0.910	15.191	-0.340	-0.340	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.016	-0.012	14.508	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.005	0.005	10.167	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.000	0.010	11.876	0.011	0.011	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.060	-0.013	6.801	0.108	0.108	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.028	0.006	11.927	0.034	0.034	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.009	0.006	13.733	0.093	0.093	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.044	0.039	15.392	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.002	0.000	17.778	0.042	0.042	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.045	0.005	19.891	0.026	0.026	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.939	-0.986	21.697	0.147	0.147	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.008	-0.016	24.772	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.918	-0.913	26.766	0.111	0.111	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.903	0.952	27.235	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	67	ASN	0	0.034	0.005	26.736	0.018	0.018	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.030	0.016	21.427	0.000	0.000	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.046	0.030	19.159	0.007	0.007	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.012	-0.001	17.599	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	71	HIS	0	-0.057	-0.020	14.637	0.017	0.017	0.000	0.000	0.000	0.000
69	A	72	TRP	0	-0.030	-0.031	10.244	-0.096	-0.096	0.000	0.000	0.000	0.000
70	A	73	HIS	0	0.007	0.015	12.794	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.045	-0.047	7.071	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.046	0.016	12.886	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.045	-0.017	14.740	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.037	-0.023	15.847	0.043	0.043	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.007	-0.028	17.894	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.008	0.026	19.074	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.044	-0.035	21.749	0.019	0.019	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.775	-0.912	23.958	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.037	0.000	20.696	0.018	0.018	0.000	0.000	0.000	0.000
80	A	83	HIS	0	-0.075	-0.063	22.999	0.028	0.028	0.000	0.000	0.000	0.000
81	A	84	GLY	0	-0.006	0.000	27.944	0.010	0.010	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.856	-0.895	29.855	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.871	-0.935	31.527	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.762	0.866	25.584	0.146	0.146	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.053	-0.033	23.611	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.010	0.001	23.864	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.025	0.019	28.892	0.008	0.008	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.815	0.899	32.636	0.086	0.086	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.896	-0.948	35.035	-0.081	-0.081	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.944	-0.967	37.609	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.029	-0.011	39.431	0.005	0.005	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.018	0.001	33.915	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.002	-0.010	35.279	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.815	0.915	28.295	0.082	0.082	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.025	0.030	28.063	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.000	-0.004	26.854	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	100	MET	0	0.022	0.006	24.324	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.021	-0.019	26.878	0.008	0.008	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.016	0.000	21.357	0.012	0.012	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.691	-0.807	19.431	-0.213	-0.213	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.017	0.002	15.661	0.022	0.022	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.044	-0.048	15.989	0.001	0.001	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.009	0.007	9.949	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.826	0.883	13.936	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.022	0.006	8.457	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.023	-0.004	12.710	0.065	0.065	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.773	0.893	12.568	-0.509	-0.509	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.051	-0.007	11.099	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.853	-0.949	13.867	0.539	0.539	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.050	-0.027	12.676	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.790	-0.871	9.901	1.581	1.581	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.016	-0.009	13.553	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.815	0.898	17.197	-0.524	-0.524	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.053	-0.032	13.065	-0.143	-0.143	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.019	0.009	16.917	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.002	-0.002	18.182	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.851	-0.910	20.989	0.368	0.368	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.024	-0.020	18.688	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.142	-0.045	16.782	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.800	-0.913	18.742	0.378	0.378	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.856	0.943	17.036	-0.374	-0.374	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.016	-0.012	15.134	0.024	0.024	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.053	0.024	13.031	0.072	0.072	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.924	0.959	8.323	-0.611	-0.611	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.060	0.036	8.355	0.229	0.229	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.027	0.032	4.810	0.366	0.366	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.060	0.018	2.705	-2.579	-0.904	1.282	-1.244	-1.713	-0.011
128	A	131	TRP	0	0.058	0.032	1.832	-3.114	-3.329	4.518	-1.844	-2.460	-0.002
129	A	132	PRO	0	0.014	0.012	3.489	-0.420	-0.326	0.087	0.065	-0.245	-0.001
130	A	133	ALA	0	0.031	0.018	6.001	0.082	0.082	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.003	-0.007	4.420	0.756	0.838	-0.001	-0.042	-0.038	0.000
132	A	135	LEU	0	-0.010	0.012	7.894	0.255	0.255	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.015	-0.006	9.834	0.126	0.126	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.046	-0.001	11.324	0.162	0.162	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.067	-0.021	12.023	0.100	0.100	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.033	0.007	13.805	0.070	0.070	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.065	0.039	15.773	0.060	0.060	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.864	0.914	12.687	0.836	0.836	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.005	0.014	18.139	0.038	0.038	0.000	0.000	0.000	0.000
140	A	143	CYS	0	-0.023	0.008	20.079	0.029	0.029	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.043	0.017	21.565	0.018	0.018	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.084	-0.049	20.619	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.050	-0.036	23.796	0.020	0.020	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.059	0.039	25.682	0.016	0.016	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.036	-0.017	25.044	0.021	0.021	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.043	0.020	24.648	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.051	-0.022	20.463	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	CYS	0	0.008	0.008	25.129	0.009	0.009	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.007	-0.028	25.241	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.038	-0.017	26.182	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.788	-0.886	25.260	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.041	-0.040	23.326	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.011	-0.003	18.861	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.001	0.000	20.063	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.044	-0.012	12.994	-0.044	-0.044	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.826	0.883	18.232	0.145	0.145	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.948	0.970	11.231	0.740	0.740	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.028	0.031	11.307	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.008	-0.022	10.448	-0.126	-0.126	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.812	-0.895	5.932	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.062	-0.017	5.918	-0.519	-0.519	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.073	-0.041	8.307	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.018	-0.022	9.455	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.003	-0.011	11.854	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.033	-0.009	11.548	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.882	0.920	13.549	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.061	0.000	14.521	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.024	-0.016	14.522	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.004	0.002	16.514	-0.069	-0.069	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.002	0.006	14.547	0.022	0.022	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.001	0.006	18.634	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.023	0.014	20.316	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.007	0.001	22.178	0.010	0.010	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.019	-0.008	23.338	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.735	-0.829	20.121	0.075	0.075	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.025	0.000	22.130	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.024	0.005	21.040	0.012	0.012	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.060	-0.012	20.241	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.040	0.018	24.587	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.050	-0.038	26.685	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.059	-0.022	27.080	0.007	0.007	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.918	-0.954	29.491	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.045	-0.047	27.487	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.039	-0.034	30.762	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.039	-0.028	28.533	0.003	0.003	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.057	0.040	31.748	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.020	-0.005	30.724	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.004	-0.001	24.200	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.774	-0.881	25.998	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	193	PHE	0	0.012	-0.012	20.890	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	194	CYS	0	-0.040	-0.010	21.654	0.020	0.020	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.025	0.006	18.327	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.020	-0.017	14.932	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.006	-0.009	16.858	0.039	0.039	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.019	0.009	15.643	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.018	-0.020	16.533	0.036	0.036	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.026	-0.008	18.907	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.824	-0.913	21.188	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.770	-0.861	23.350	0.013	0.013	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.676	-0.811	22.286	0.058	0.058	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.017	0.001	22.300	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.825	-0.903	24.793	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	206	GLN	0	0.003	-0.003	28.191	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.004	0.008	26.585	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.070	-0.021	28.133	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.889	0.920	29.763	0.036	0.036	0.000	0.000	0.000	0.000
207	A	210	TRP	0	0.023	0.051	31.963	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	ASN	0	0.030	0.004	31.637	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.084	0.043	27.891	0.005	0.005	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.814	0.879	28.034	0.029	0.029	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.025	0.018	29.880	0.009	0.009	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.008	0.001	25.923	0.008	0.008	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.027	-0.021	23.330	0.012	0.012	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.023	-0.025	26.686	0.015	0.015	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.011	0.008	28.836	0.007	0.007	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.022	-0.006	22.606	0.009	0.009	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.935	0.979	25.288	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.072	-0.022	27.068	0.009	0.009	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.801	-0.881	27.456	0.141	0.141	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.007	0.001	24.654	0.010	0.010	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.120	-0.071	22.981	0.021	0.021	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.046	-0.035	22.392	0.008	0.008	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.011	0.016	20.560	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	227	GLY	0	-0.029	-0.003	21.528	0.014	0.014	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.906	-0.975	24.510	0.084	0.084	0.000	0.000	0.000	0.000
226	A	229	TRP	0	-0.065	-0.044	21.303	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.025	0.001	21.163	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.010	-0.002	16.513	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.022	0.010	13.637	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	233	ASN	0	0.041	0.015	14.469	0.122	0.122	0.000	0.000	0.000	0.000
231	A	234	MET	0	0.021	0.005	9.411	-0.100	-0.100	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.862	-0.922	13.022	0.565	0.565	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.756	0.865	15.541	-0.159	-0.159	0.000	0.000	0.000	0.000
234	A	237	GLN	0	-0.006	-0.006	18.233	-0.056	-0.056	0.000	0.000	0.000	0.000
235	A	238	MET	0	-0.017	0.003	20.960	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.025	-0.033	23.208	0.013	0.013	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.048	-0.006	24.622	0.007	0.007	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.038	-0.022	26.902	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.929	-0.965	26.058	0.069	0.069	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.045	-0.023	24.632	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	PHE	0	-0.010	-0.008	28.091	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.031	0.020	31.910	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.922	-0.963	34.250	0.042	0.042	0.000	0.000	0.000	0.000
244	A	247	THR	0	-0.008	-0.016	31.193	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.010	-0.002	32.442	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.012	-0.006	35.094	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.020	-0.012	36.103	0.001	0.001	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.008	0.015	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	GLN	0	-0.020	-0.005	36.213	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.926	-0.960	39.532	0.014	0.014	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.859	-0.943	37.792	0.010	0.010	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.024	0.012	36.832	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.757	-0.855	39.092	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.805	0.899	41.854	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.060	-0.031	36.953	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.052	0.051	39.993	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.041	-0.048	35.422	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.808	-0.904	32.943	-0.031	-0.031	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.047	-0.007	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.009	-0.005	34.107	0.004	0.004	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.032	0.006	34.686	0.002	0.002	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.047	-0.014	33.266	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	266	ASN	0	-0.017	-0.013	30.749	0.005	0.005	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.025	-0.033	34.475	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.858	-0.926	37.488	-0.072	-0.072	0.000	0.000	0.000	0.000
266	A	269	PHE	0	-0.027	-0.019	39.765	0.005	0.005	0.000	0.000	0.000	0.000
267	A	270	THR	0	0.002	0.008	43.235	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	271	PHE	0	-0.006	0.000	46.698	0.002	0.002	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.918	0.942	49.714	0.037	0.037	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.750	-0.868	53.445	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.110	-0.041	56.471	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.865	0.920	58.941	0.035	0.035	0.000	0.000	0.000	0.000
273	A	276	PRO	0	-0.024	-0.009	62.078	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	THR	0	-0.051	-0.022	65.690	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.918	0.940	65.904	0.027	0.027	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.932	-0.953	64.056	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.003	0.003	57.670	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.846	0.913	59.258	0.040	0.040	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.757	-0.891	55.757	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.910	-0.952	52.386	-0.056	-0.056	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.020	-0.010	53.295	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.874	-0.925	53.215	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.018	0.010	44.102	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.057	0.015	48.348	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.017	-0.011	49.414	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.058	-0.036	48.453	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	290	SER	0	0.020	0.008	44.599	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.921	-0.961	45.249	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.762	0.880	47.295	0.053	0.053	0.000	0.000	0.000	0.000
290	A	293	CYS	0	-0.025	0.002	42.271	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	ALA	0	-0.008	0.011	42.322	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.135	-0.066	43.020	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.980	-0.983	42.456	-0.089	-0.089	0.000	0.000	0.000	0.000
294	A	308	LYS	1	0.928	0.950	25.178	0.257	0.257	0.000	0.000	0.000	0.000
295	A	309	ARG	1	0.825	0.904	27.141	0.164	0.164	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.912	-0.955	28.836	-0.129	-0.129	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.875	-0.926	31.595	-0.096	-0.096	0.000	0.000	0.000	0.000
298	A	312	PRO	0	-0.003	0.019	29.763	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	313	SER	0	-0.050	-0.033	28.623	0.004	0.004	0.000	0.000	0.000	0.000
300	A	314	PHE	0	-0.029	0.009	31.072	0.005	0.005	0.000	0.000	0.000	0.000
301	A	315	PRO	0	0.010	-0.006	29.782	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	316	GLN	0	0.032	-0.004	26.932	0.001	0.001	0.000	0.000	0.000	0.000
303	A	317	SER	0	-0.005	0.000	31.260	0.007	0.007	0.000	0.000	0.000	0.000
304	A	318	MET	0	-0.024	-0.006	34.217	0.005	0.005	0.000	0.000	0.000	0.000
305	A	319	SER	0	-0.038	-0.044	32.564	0.006	0.006	0.000	0.000	0.000	0.000
306	A	320	MET	0	-0.024	0.010	33.565	0.003	0.003	0.000	0.000	0.000	0.000
307	A	321	SER	0	-0.023	-0.008	36.075	0.007	0.007	0.000	0.000	0.000	0.000
308	A	322	SER	0	0.018	0.010	38.540	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	323	ASN	0	0.023	0.006	40.150	0.003	0.003	0.000	0.000	0.000	0.000
310	A	324	SER	0	0.012	-0.007	42.851	0.001	0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.052	0.025	42.572	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	326	HIS	0	-0.002	-0.002	44.271	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	327	LYS	1	0.898	0.938	41.793	0.062	0.062	0.000	0.000	0.000	0.000
314	A	328	SER	0	0.000	0.027	39.378	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	329	CYS	0	-0.010	-0.009	39.440	0.004	0.004	0.000	0.000	0.000	0.000
316	A	330	PRO	0	-0.005	0.001	37.798	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	331	LEU	0	-0.036	-0.021	37.780	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	332	ASP	-1	-0.875	-0.911	34.917	-0.115	-0.115	0.000	0.000	0.000	0.000
319	A	333	PHE	0	-0.003	-0.005	37.412	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	GLN	0	0.033	0.000	40.866	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	ALA	0	0.028	0.032	44.208	0.000	0.000	0.000	0.000	0.000	0.000
322	A	336	GLN	0	-0.043	-0.035	47.728	0.003	0.003	0.000	0.000	0.000	0.000
323	A	337	ALA	0	0.032	0.014	50.625	0.001	0.001	0.000	0.000	0.000	0.000
324	A	338	PRO	0	-0.062	-0.024	52.499	0.001	0.001	0.000	0.000	0.000	0.000
325	A	339	ASN	0	-0.028	-0.025	55.518	0.002	0.002	0.000	0.000	0.000	0.000
326	A	340	CYS	0	-0.014	0.011	53.626	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	341	ILE	0	-0.042	-0.019	54.679	0.002	0.002	0.000	0.000	0.000	0.000
328	A	342	SER	0	-0.020	-0.039	55.577	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	343	LEU	0	-0.054	-0.032	53.256	0.000	0.000	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.898	-0.956	57.532	-0.029	-0.029	0.000	0.000	0.000	0.000
331	A	345	GLY	0	0.041	-0.006	57.757	0.002	0.002	0.000	0.000	0.000	0.000
332	A	346	ILE	0	-0.062	-0.007	50.453	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	GLU	-1	-0.816	-0.904	52.485	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	348	ILE	0	0.006	-0.004	46.728	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	349	THR	0	-0.015	-0.004	46.503	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	LEU	0	-0.010	-0.016	41.155	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	351	ALA	0	0.087	0.046	40.018	0.002	0.002	0.000	0.000	0.000	0.000
338	A	352	PRO	0	0.053	0.017	40.850	0.000	0.000	0.000	0.000	0.000	0.000
339	A	353	GLY	0	-0.031	-0.003	37.036	0.002	0.002	0.000	0.000	0.000	0.000
340	A	354	VAL	0	-0.025	-0.022	35.774	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	355	ALA	0	0.067	0.031	38.043	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	LYS	1	0.793	0.901	34.580	0.056	0.056	0.000	0.000	0.000	0.000
343	A	357	TYR	0	0.000	-0.015	31.913	0.000	0.000	0.000	0.000	0.000	0.000
344	A	358	LEU	0	0.009	0.026	38.743	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	LEU	0	0.024	0.033	39.429	0.001	0.001	0.000	0.000	0.000	0.000
346	A	360	LEU	0	-0.026	-0.003	36.123	0.001	0.001	0.000	0.000	0.000	0.000
347	A	361	ALA	0	0.001	0.000	39.937	0.001	0.001	0.000	0.000	0.000	0.000
348	A	362	ILE	0	0.000	-0.006	41.783	0.001	0.001	0.000	0.000	0.000	0.000
349	A	363	LYS	1	0.866	0.922	43.056	0.011	0.011	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.854	-0.937	39.458	-0.018	-0.018	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.798	0.915	36.742	0.045	0.045	0.000	0.000	0.000	0.000
352	A	366	ILE	0	0.005	0.000	42.073	0.001	0.001	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.809	0.892	44.014	0.015	0.015	0.000	0.000	0.000	0.000
354	A	368	HIS	0	-0.074	-0.031	42.912	0.000	0.000	0.000	0.000	0.000	0.000
355	A	369	GLY	0	-0.004	0.007	45.357	0.000	0.000	0.000	0.000	0.000	0.000
356	A	370	ARG	1	0.764	0.876	39.019	0.023	0.023	0.000	0.000	0.000	0.000
357	A	371	HIS	0	-0.017	-0.007	39.500	0.000	0.000	0.000	0.000	0.000	0.000
358	A	372	PHE	0	0.023	0.010	36.586	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	373	THR	0	-0.031	-0.025	38.437	0.001	0.001	0.000	0.000	0.000	0.000
360	A	374	PHE	0	0.007	-0.004	38.190	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	375	LYS	1	0.886	0.929	34.873	0.109	0.109	0.000	0.000	0.000	0.000
362	A	376	ALA	0	0.038	0.039	37.353	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	377	GLN	0	-0.063	-0.039	37.451	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	378	HIS	0	0.021	0.001	38.185	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	379	LEU	0	0.010	0.023	40.812	0.001	0.001	0.000	0.000	0.000	0.000
366	A	380	ALA	0	-0.001	-0.008	40.510	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	LEU	0	0.025	0.035	42.116	0.003	0.003	0.000	0.000	0.000	0.000
368	A	382	THR	0	-0.003	0.007	42.455	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	383	LEU	0	-0.005	0.007	43.764	0.002	0.002	0.000	0.000	0.000	0.000
370	A	384	VAL	0	0.005	-0.017	44.803	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	385	ALA	0	0.073	0.051	47.245	0.002	0.002	0.000	0.000	0.000	0.000
372	A	386	GLU	-1	-0.819	-0.915	48.936	-0.022	-0.022	0.000	0.000	0.000	0.000
373	A	387	SER	0	-0.056	-0.023	48.561	0.000	0.000	0.000	0.000	0.000	0.000
374	A	388	VAL	0	-0.035	0.002	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	389	THR	0	-0.029	-0.016	47.406	0.001	0.001	0.000	0.000	0.000	0.000
376	A	390	GLY	0	-0.021	-0.029	47.410	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	391	SER	0	0.017	0.027	48.262	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	392	ALA	0	-0.034	-0.026	49.638	0.001	0.001	0.000	0.000	0.000	0.000
379	A	393	VAL	0	0.005	0.019	51.442	0.001	0.001	0.000	0.000	0.000	0.000
380	A	394	THR	0	-0.020	-0.013	53.499	0.002	0.002	0.000	0.000	0.000	0.000
381	A	395	VAL	0	0.058	0.014	56.206	0.000	0.000	0.000	0.000	0.000	0.000
382	A	396	ASN	0	-0.075	-0.044	57.884	0.000	0.000	0.000	0.000	0.000	0.000
383	A	397	GLU	-1	-0.898	-0.912	58.494	-0.030	-0.030	0.000	0.000	0.000	0.000
384	A	398	PRO	0	0.047	0.032	54.809	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	399	TYR	0	-0.012	-0.033	52.900	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.073	0.035	52.283	0.001	0.001	0.000	0.000	0.000	0.000
387	A	401	VAL	0	-0.025	-0.003	49.751	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	402	LEU	0	0.001	-0.007	48.195	0.001	0.001	0.000	0.000	0.000	0.000
389	A	403	GLY	0	0.019	0.011	48.156	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	404	TYR	0	0.027	0.008	44.330	0.002	0.002	0.000	0.000	0.000	0.000
391	A	405	TRP	0	0.007	-0.020	43.410	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	406	ILE	0	-0.008	0.004	45.889	0.003	0.003	0.000	0.000	0.000	0.000
393	A	407	GLN	0	-0.003	0.000	46.389	0.001	0.001	0.000	0.000	0.000	0.000
394	A	408	VAL	0	0.043	0.010	48.249	0.002	0.002	0.000	0.000	0.000	0.000
395	A	409	LEU	0	-0.027	-0.002	49.105	0.000	0.000	0.000	0.000	0.000	0.000
396	A	410	ILE	0	-0.041	-0.026	47.663	0.001	0.001	0.000	0.000	0.000	0.000
397	A	411	PRO	0	0.001	-0.010	51.459	0.000	0.000	0.000	0.000	0.000	0.000
398	A	412	ASP	-1	-0.864	-0.940	52.597	-0.020	-0.020	0.000	0.000	0.000	0.000
399	A	413	GLU	-1	-0.936	-0.976	53.825	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	414	LEU	0	-0.025	-0.015	53.462	0.001	0.001	0.000	0.000	0.000	0.000
401	A	415	VAL	0	0.043	0.025	49.045	0.000	0.000	0.000	0.000	0.000	0.000
402	A	416	PRO	0	-0.042	-0.029	51.034	0.000	0.000	0.000	0.000	0.000	0.000
403	A	417	ARG	1	0.878	0.911	53.085	0.019	0.019	0.000	0.000	0.000	0.000
404	A	418	LEU	0	0.023	0.024	49.528	0.000	0.000	0.000	0.000	0.000	0.000
405	A	419	MET	0	-0.041	-0.023	47.388	0.000	0.000	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.972	-0.975	49.395	-0.012	-0.012	0.000	0.000	0.000	0.000
407	A	421	ASP	-1	-0.850	-0.931	52.128	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.044	-0.033	45.904	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	423	CYS	0	0.014	0.011	47.760	0.000	0.000	0.000	0.000	0.000	0.000
410	A	424	SER	0	-0.038	-0.007	48.935	0.001	0.001	0.000	0.000	0.000	0.000
411	A	425	ALA	0	-0.041	-0.015	48.987	0.000	0.000	0.000	0.000	0.000	0.000
412	A	426	GLY	0	-0.035	0.001	47.060	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	427	LEU	0	-0.045	-0.045	43.838	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	428	ASP	-1	-0.856	-0.931	40.797	-0.016	-0.016	0.000	0.000	0.000	0.000
415	A	429	GLU	-1	-0.892	-0.964	36.482	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.809	0.875	31.448	0.020	0.020	0.000	0.000	0.000	0.000
417	A	431	CYS	0	-0.088	0.015	37.281	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	GLU	-1	-0.810	-0.930	36.497	-0.059	-0.059	0.000	0.000	0.000	0.000
419	A	433	PRO	0	0.009	0.007	40.257	0.001	0.001	0.000	0.000	0.000	0.000
420	A	434	LYS	1	0.837	0.913	39.171	0.042	0.042	0.000	0.000	0.000	0.000
421	A	435	GLU	-1	-0.930	-0.952	44.714	-0.029	-0.029	0.000	0.000	0.000	0.000
422	A	436	ARG	1	0.818	0.901	47.435	0.035	0.035	0.000	0.000	0.000	0.000
423	A	437	LEU	0	-0.009	-0.009	48.241	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	GLU	-1	-0.854	-0.898	50.381	-0.032	-0.032	0.000	0.000	0.000	0.000
425	A	439	LEU	0	-0.003	0.004	50.089	0.002	0.002	0.000	0.000	0.000	0.000
426	A	440	GLU	-1	-0.879	-0.932	53.521	-0.027	-0.027	0.000	0.000	0.000	0.000
427	A	441	TRP	0	-0.013	-0.016	51.080	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	PRO	0	0.004	-0.014	57.873	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	443	ASP	-1	-0.832	-0.884	60.588	-0.020	-0.020	0.000	0.000	0.000	0.000
430	A	444	LYS	1	0.838	0.917	57.222	0.020	0.020	0.000	0.000	0.000	0.000
431	A	445	ASN	0	-0.055	0.002	58.005	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	LEU	0	0.008	0.018	51.540	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	447	LYS	1	0.827	0.891	54.290	0.030	0.030	0.000	0.000	0.000	0.000
434	A	448	LEU	0	-0.014	-0.007	46.769	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	449	ILE	0	0.009	-0.005	49.584	0.002	0.002	0.000	0.000	0.000	0.000
436	A	450	ILE	0	-0.027	-0.009	44.215	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	451	ASP	-1	-0.807	-0.916	45.780	-0.041	-0.041	0.000	0.000	0.000	0.000
438	A	452	GLN	0	-0.086	-0.051	40.137	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	453	PRO	0	-0.028	-0.009	43.371	0.003	0.003	0.000	0.000	0.000	0.000
440	A	454	GLU	-1	-0.955	-0.957	46.302	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ALA)