FMO DATABASE

FMODB ID: 855NY

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7897097.265124
FMO2-HF: Nuclear repulsion	7721318.490369
FMO2-HF: Total energy	-175778.774755
FMO2-MP2: Total energy	-176286.702392

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.
-8.14	-3.439	4.523	-3.823	-5.398	-0.009

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 : -0.010 / q_NPA : -0.019

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	-0.830	-0.922	3.838	-3.761	-2.034	-0.002	-0.880	-0.844	0.002
4	A	-2	PRO	0	-0.038	-0.027	5.284	0.654	0.654	0.000	0.000	0.000	0.000
5	A	-1	GLU	-1	-0.976	-0.969	7.611	-0.553	-0.553	0.000	0.000	0.000	0.000
6	A	0	PHE	0	-0.006	0.002	9.930	0.223	0.223	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.041	0.000	8.015	0.325	0.325	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.006	-0.003	8.134	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	3	GLU	-1	-0.998	-1.014	9.206	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.932	0.951	30.496	0.043	0.043	0.000	0.000	0.000	0.000
11	A	14	PRO	0	0.011	-0.001	25.721	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.028	0.023	25.140	0.008	0.008	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.010	-0.002	27.330	0.007	0.007	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.051	0.040	26.590	0.009	0.009	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.007	-0.009	20.354	0.008	0.008	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.813	0.904	23.893	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.063	0.036	26.456	0.011	0.011	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.045	0.031	21.300	0.014	0.014	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.018	-0.012	19.568	0.017	0.017	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.863	-0.923	22.929	0.041	0.041	0.000	0.000	0.000	0.000
21	A	24	HIS	0	-0.045	-0.025	24.546	0.016	0.016	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.039	0.001	18.944	0.013	0.013	0.000	0.000	0.000	0.000
23	A	26	GLY	0	-0.003	0.007	22.715	0.020	0.020	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.072	-0.039	24.610	0.012	0.012	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.003	0.010	22.330	0.007	0.007	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.067	-0.038	18.605	0.038	0.038	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.030	0.024	22.854	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.054	-0.038	23.028	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	32	GLN	0	-0.077	-0.047	17.412	0.036	0.036	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.057	0.036	20.450	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.049	-0.030	18.960	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	35	PRO	0	0.008	0.025	14.956	0.027	0.027	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.021	-0.019	7.871	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	37	GLN	0	0.014	0.006	12.206	0.021	0.021	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.012	0.028	7.574	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.019	0.000	10.746	0.050	0.050	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.041	0.021	11.683	-0.109	-0.109	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.073	-0.046	11.657	0.114	0.114	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.039	-0.022	14.790	0.073	0.073	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.890	0.954	16.521	0.311	0.311	0.000	0.000	0.000	0.000
41	A	44	TYR	0	0.091	0.043	19.173	0.025	0.025	0.000	0.000	0.000	0.000
42	A	45	TRP	0	-0.011	-0.011	21.144	0.011	0.011	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.096	-0.055	21.658	0.021	0.021	0.000	0.000	0.000	0.000
44	A	47	GLY	0	-0.009	-0.004	23.590	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.015	0.017	19.243	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.020	-0.008	14.620	0.112	0.112	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.935	-0.993	14.683	-0.612	-0.612	0.000	0.000	0.000	0.000
48	A	51	PRO	0	-0.012	0.003	16.215	0.023	0.023	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.053	-0.015	13.509	0.041	0.041	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.795	-0.902	15.175	-0.295	-0.295	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.023	-0.017	14.490	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	55	ILE	0	-0.006	0.003	10.150	0.014	0.014	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.003	0.006	11.864	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.065	-0.017	6.643	0.153	0.153	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.030	0.009	11.921	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.004	-0.004	13.732	0.134	0.134	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.053	0.034	15.393	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.012	-0.001	17.783	0.050	0.050	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.036	-0.005	19.896	0.024	0.024	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.958	-0.992	21.703	0.196	0.196	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.009	-0.016	24.835	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.958	-0.950	26.773	0.152	0.152	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.962	0.991	27.200	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	67	ASN	0	0.042	0.019	26.737	0.020	0.020	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.016	0.009	21.401	0.010	0.010	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.052	0.032	19.194	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.015	0.002	17.700	0.002	0.002	0.000	0.000	0.000	0.000
68	A	71	HIS	0	-0.058	-0.029	14.637	0.035	0.035	0.000	0.000	0.000	0.000
69	A	72	TRP	0	-0.002	-0.007	10.687	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	73	HIS	0	0.011	0.012	12.797	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.045	-0.052	7.000	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.039	0.017	12.881	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.022	-0.009	14.730	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.030	-0.025	15.836	0.027	0.027	0.000	0.000	0.000	0.000
75	A	78	GLY	0	-0.001	-0.030	17.879	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.011	0.025	19.204	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.048	-0.036	21.737	0.010	0.010	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.793	-0.916	23.944	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.039	0.001	20.676	0.016	0.016	0.000	0.000	0.000	0.000
80	A	83	HIS	0	-0.047	-0.044	23.225	0.020	0.020	0.000	0.000	0.000	0.000
81	A	84	GLY	0	-0.019	0.001	27.929	0.008	0.008	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.835	-0.905	29.917	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.916	-0.958	31.564	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.776	0.892	25.430	0.122	0.122	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.048	-0.029	23.627	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.007	-0.001	23.835	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.032	0.019	28.878	0.004	0.004	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.907	0.944	32.630	0.058	0.058	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.889	-0.947	35.021	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-1.012	-0.999	37.601	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	94	GLY	0	-0.033	-0.016	39.417	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	VAL	0	-0.027	-0.001	34.070	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.010	-0.007	34.808	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.916	0.957	28.298	0.024	0.024	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.012	0.010	28.038	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.006	0.001	26.841	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	100	MET	0	0.022	0.005	24.570	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.038	-0.013	26.878	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.007	0.003	21.301	0.011	0.011	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.691	-0.815	19.506	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.017	0.003	15.811	0.024	0.024	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.030	-0.025	15.997	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.021	0.001	10.206	0.005	0.005	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.826	0.903	13.935	-0.233	-0.233	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.014	0.011	8.548	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.022	-0.004	12.716	0.043	0.043	0.000	0.000	0.000	0.000
107	A	110	LYS	1	0.787	0.906	12.581	-0.558	-0.558	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.070	0.033	11.159	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.853	-0.951	13.958	0.550	0.550	0.000	0.000	0.000	0.000
110	A	113	ILE	0	-0.077	-0.037	12.801	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.862	-0.950	9.227	1.964	1.964	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.009	-0.007	13.593	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.964	0.990	17.210	-0.549	-0.549	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.017	-0.025	13.107	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.018	0.003	16.943	0.018	0.018	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.018	0.011	18.193	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.945	-0.968	21.028	0.328	0.328	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.064	-0.042	18.689	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.149	-0.047	16.709	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.806	-0.913	18.745	0.372	0.372	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.892	0.949	17.180	-0.305	-0.305	0.000	0.000	0.000	0.000
122	A	125	PRO	0	-0.055	0.003	14.370	0.012	0.012	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.063	0.021	13.031	0.034	0.034	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.916	0.952	8.359	-0.503	-0.503	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.051	0.030	8.371	0.194	0.194	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.034	0.040	4.813	0.323	0.323	0.000	0.000	0.000	0.000
127	A	130	THR	0	0.064	0.031	2.601	-2.613	-1.258	1.936	-1.378	-1.912	-0.013
128	A	131	TRP	0	0.059	0.035	2.414	-5.200	-3.730	2.510	-1.620	-2.359	0.002
129	A	132	PRO	0	0.018	0.009	3.486	-1.218	-1.187	0.080	0.078	-0.189	0.000
130	A	133	ALA	0	0.036	0.019	5.990	-0.155	-0.155	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.003	-0.004	4.402	0.759	0.877	-0.001	-0.023	-0.094	0.000
132	A	135	LEU	0	-0.013	0.009	8.056	0.150	0.150	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.018	-0.006	10.059	0.030	0.030	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.031	-0.009	11.275	0.094	0.094	0.000	0.000	0.000	0.000
135	A	138	ALA	0	-0.080	-0.028	12.076	0.054	0.054	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.038	0.014	13.850	0.036	0.036	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.067	0.040	15.908	0.037	0.037	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.955	0.966	12.623	0.638	0.638	0.000	0.000	0.000	0.000
139	A	142	TYR	0	0.002	0.013	18.205	0.022	0.022	0.000	0.000	0.000	0.000
140	A	143	CYS	0	-0.013	0.025	20.151	0.021	0.021	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.047	0.023	21.650	0.009	0.009	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.092	-0.056	20.764	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.040	-0.040	23.821	0.013	0.013	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.059	0.038	25.758	0.011	0.011	0.000	0.000	0.000	0.000
145	A	148	ASN	0	-0.052	-0.024	25.219	0.014	0.014	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.031	0.013	24.853	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.053	-0.030	20.630	0.005	0.005	0.000	0.000	0.000	0.000
148	A	151	CYS	0	0.008	0.007	25.257	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.015	-0.025	25.516	0.007	0.007	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.046	-0.021	26.460	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.786	-0.882	25.657	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.032	-0.034	23.681	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.005	-0.007	19.352	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.016	-0.006	20.326	0.008	0.008	0.000	0.000	0.000	0.000
155	A	158	TRP	0	-0.062	-0.018	13.215	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.933	0.966	18.349	0.045	0.045	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.934	0.960	11.708	0.457	0.457	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.030	0.029	11.335	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.004	-0.018	10.766	-0.094	-0.094	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.828	-0.921	6.198	0.693	0.693	0.000	0.000	0.000	0.000
161	A	164	GLY	0	-0.062	-0.015	6.006	-0.415	-0.415	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.055	-0.018	8.404	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.023	-0.024	9.506	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	167	THR	0	-0.006	-0.012	12.189	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.037	0.002	11.967	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.958	0.975	13.845	-0.289	-0.289	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.062	0.009	14.951	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.004	-0.010	14.841	0.028	0.028	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.015	-0.004	16.758	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.003	0.005	15.190	0.044	0.044	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.002	0.003	19.004	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.020	0.016	20.765	0.019	0.019	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.010	0.002	22.281	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.020	-0.011	23.335	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.733	-0.847	20.225	0.206	0.206	0.000	0.000	0.000	0.000
176	A	179	PRO	0	-0.030	-0.001	22.124	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	180	GLN	0	-0.043	-0.017	21.120	0.011	0.011	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.063	-0.017	20.124	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.053	0.030	24.582	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.057	-0.043	26.678	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.067	-0.025	27.160	0.003	0.003	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.911	-0.954	29.482	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.038	-0.039	27.473	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.038	-0.032	30.704	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	THR	0	-0.064	-0.040	28.488	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.057	0.041	31.735	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.011	-0.001	30.714	0.002	0.002	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.000	-0.004	24.191	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	192	ASP	-1	-0.829	-0.920	26.023	0.026	0.026	0.000	0.000	0.000	0.000
190	A	193	PHE	0	-0.008	-0.024	20.731	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	194	CYS	0	-0.050	-0.015	21.590	0.016	0.016	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.038	0.013	18.203	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	196	ILE	0	-0.033	-0.022	15.204	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.008	-0.013	17.042	0.060	0.060	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.012	0.006	16.114	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.023	-0.019	16.998	0.020	0.020	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.014	-0.030	19.281	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.848	-0.941	21.556	0.016	0.016	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.798	-0.887	23.644	0.094	0.094	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.704	-0.835	22.711	0.176	0.176	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.035	-0.008	22.398	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.912	-0.961	25.139	0.016	0.016	0.000	0.000	0.000	0.000
203	A	206	GLN	0	0.004	0.000	28.503	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.006	0.010	26.991	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.068	-0.028	28.426	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.889	0.933	30.090	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	210	TRP	0	0.036	0.050	32.639	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	ASN	0	0.038	0.004	32.040	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.091	0.045	28.324	0.007	0.007	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.876	0.930	28.508	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.016	0.017	30.337	0.009	0.009	0.000	0.000	0.000	0.000
212	A	215	VAL	0	0.011	0.008	26.501	0.007	0.007	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.029	-0.026	23.999	0.015	0.015	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.025	-0.024	27.209	0.019	0.019	0.000	0.000	0.000	0.000
215	A	218	PHE	0	0.024	0.015	29.359	0.005	0.005	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.027	-0.010	23.148	0.008	0.008	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.929	0.976	25.769	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	221	GLN	0	-0.072	-0.021	27.367	0.007	0.007	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.821	-0.901	27.947	0.200	0.200	0.000	0.000	0.000	0.000
220	A	223	MET	0	-0.013	-0.013	24.787	0.023	0.023	0.000	0.000	0.000	0.000
221	A	224	GLN	0	-0.073	-0.039	23.414	0.027	0.027	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.042	-0.036	22.949	0.014	0.014	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.011	0.016	20.935	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	227	GLY	0	-0.028	-0.002	21.911	0.019	0.019	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.904	-0.972	24.633	0.158	0.158	0.000	0.000	0.000	0.000
226	A	229	TRP	0	-0.073	-0.047	21.291	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.014	0.001	21.165	0.012	0.012	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.014	-0.003	16.428	0.016	0.016	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.017	0.006	14.268	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	233	ASN	0	0.059	0.016	14.854	0.190	0.190	0.000	0.000	0.000	0.000
231	A	234	MET	0	-0.016	-0.010	9.884	-0.125	-0.125	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.881	-0.940	13.529	0.711	0.711	0.000	0.000	0.000	0.000
233	A	236	ARG	1	0.745	0.863	16.007	-0.329	-0.329	0.000	0.000	0.000	0.000
234	A	237	GLN	0	-0.028	-0.023	18.826	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	238	MET	0	-0.022	0.006	21.371	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	239	SER	0	-0.007	-0.014	23.670	0.022	0.022	0.000	0.000	0.000	0.000
237	A	240	VAL	0	0.041	-0.006	25.060	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	PHE	0	-0.032	-0.017	27.389	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.941	-0.970	26.775	0.127	0.127	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.058	-0.032	25.125	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	244	PHE	0	0.002	0.002	28.587	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.023	0.017	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.936	-0.975	34.714	0.079	0.079	0.000	0.000	0.000	0.000
244	A	247	THR	0	0.006	-0.004	31.811	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	248	LEU	0	-0.016	-0.009	32.916	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.025	-0.009	35.544	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.013	-0.012	36.591	0.002	0.002	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.014	0.020	32.767	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	GLN	0	-0.005	-0.004	36.671	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.958	-0.968	39.968	0.048	0.048	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.967	-0.994	38.090	0.055	0.055	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.019	0.012	37.242	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.837	-0.912	39.514	0.021	0.021	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.891	0.940	42.585	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.051	-0.035	37.516	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	259	GLY	0	0.055	0.054	40.383	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.041	-0.036	35.707	0.002	0.002	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.862	-0.951	33.370	0.023	0.023	0.000	0.000	0.000	0.000
259	A	262	LEU	0	-0.070	-0.019	31.733	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.006	0.001	34.387	0.000	0.000	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.023	-0.002	34.919	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.045	-0.012	33.515	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ASN	0	-0.025	-0.017	30.847	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.024	-0.037	34.558	0.002	0.002	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.894	-0.942	37.558	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	269	PHE	0	-0.040	-0.024	39.787	0.004	0.004	0.000	0.000	0.000	0.000
267	A	270	THR	0	0.008	0.015	43.278	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	271	PHE	0	-0.011	-0.002	46.726	0.003	0.003	0.000	0.000	0.000	0.000
269	A	272	ARG	1	0.920	0.961	49.767	0.020	0.020	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.821	-0.928	53.489	-0.019	-0.019	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.127	-0.048	56.535	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	LYS	1	0.949	0.986	59.023	0.020	0.020	0.000	0.000	0.000	0.000
273	A	276	PRO	0	-0.005	0.001	62.153	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	THR	0	-0.032	-0.019	65.763	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.911	0.938	65.893	0.015	0.015	0.000	0.000	0.000	0.000
276	A	279	GLU	-1	-0.920	-0.955	64.012	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.009	0.001	57.620	0.000	0.000	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.928	0.969	59.049	0.026	0.026	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.876	-0.967	55.675	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	283	GLU	-1	-0.945	-0.982	52.213	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	284	VAL	0	-0.009	0.003	53.318	0.000	0.000	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.901	-0.944	53.216	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.027	0.010	44.003	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	GLN	0	0.066	0.025	47.917	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	288	ALA	0	-0.029	-0.009	49.336	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.041	-0.024	48.508	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	290	SER	0	0.017	0.001	44.292	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	GLU	-1	-0.933	-0.970	45.166	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.837	0.919	47.181	0.039	0.039	0.000	0.000	0.000	0.000
290	A	293	CYS	0	-0.048	-0.003	43.090	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	ALA	0	0.003	0.012	42.216	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.110	-0.054	42.881	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	296	ASP	-1	-0.959	-0.965	42.347	-0.068	-0.068	0.000	0.000	0.000	0.000
294	A	308	LYS	1	0.907	0.954	25.112	0.211	0.211	0.000	0.000	0.000	0.000
295	A	309	ARG	1	0.826	0.890	27.159	0.108	0.108	0.000	0.000	0.000	0.000
296	A	310	GLU	-1	-0.921	-0.960	28.899	-0.077	-0.077	0.000	0.000	0.000	0.000
297	A	311	GLU	-1	-0.850	-0.907	31.619	-0.057	-0.057	0.000	0.000	0.000	0.000
298	A	312	PRO	0	-0.002	0.012	29.883	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	313	SER	0	-0.048	-0.027	28.762	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	PHE	0	-0.043	0.006	31.218	0.007	0.007	0.000	0.000	0.000	0.000
301	A	315	PRO	0	0.011	-0.009	30.008	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	316	GLN	0	0.058	0.005	27.001	0.002	0.002	0.000	0.000	0.000	0.000
303	A	317	SER	0	-0.025	-0.005	31.476	0.006	0.006	0.000	0.000	0.000	0.000
304	A	318	MET	0	-0.034	-0.011	34.403	0.002	0.002	0.000	0.000	0.000	0.000
305	A	319	SER	0	-0.026	-0.034	32.864	0.006	0.006	0.000	0.000	0.000	0.000
306	A	320	MET	0	-0.027	0.011	34.046	0.005	0.005	0.000	0.000	0.000	0.000
307	A	321	SER	0	0.000	0.001	36.372	0.006	0.006	0.000	0.000	0.000	0.000
308	A	322	SER	0	0.009	0.014	38.880	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	323	ASN	0	0.040	0.007	40.466	0.000	0.000	0.000	0.000	0.000	0.000
310	A	324	SER	0	-0.045	-0.042	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	325	LEU	0	0.038	0.019	42.871	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	326	HIS	0	0.013	0.008	44.502	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	327	LYS	1	0.879	0.928	42.104	0.031	0.031	0.000	0.000	0.000	0.000
314	A	328	SER	0	0.000	0.025	39.512	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	329	CYS	0	0.003	0.006	39.597	0.001	0.001	0.000	0.000	0.000	0.000
316	A	330	PRO	0	-0.003	0.000	37.932	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	331	LEU	0	-0.048	-0.034	37.869	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	332	ASP	-1	-0.903	-0.948	35.568	-0.074	-0.074	0.000	0.000	0.000	0.000
319	A	333	PHE	0	-0.017	-0.014	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	334	GLN	0	0.053	0.014	40.864	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	ALA	0	0.012	0.026	44.233	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	336	GLN	0	-0.041	-0.035	47.732	0.003	0.003	0.000	0.000	0.000	0.000
323	A	337	ALA	0	0.041	0.017	50.646	0.001	0.001	0.000	0.000	0.000	0.000
324	A	338	PRO	0	-0.074	-0.023	52.547	0.001	0.001	0.000	0.000	0.000	0.000
325	A	339	ASN	0	-0.023	-0.026	55.577	0.002	0.002	0.000	0.000	0.000	0.000
326	A	340	CYS	0	-0.002	0.014	53.617	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	341	ILE	0	-0.055	-0.024	54.793	0.001	0.001	0.000	0.000	0.000	0.000
328	A	342	SER	0	0.002	-0.014	55.678	0.000	0.000	0.000	0.000	0.000	0.000
329	A	343	LEU	0	-0.054	-0.025	53.231	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	344	ASP	-1	-0.921	-0.965	57.641	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	345	GLY	0	0.026	-0.014	57.884	0.002	0.002	0.000	0.000	0.000	0.000
332	A	346	ILE	0	-0.048	0.003	50.393	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	347	GLU	-1	-0.846	-0.936	52.354	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	348	ILE	0	0.002	-0.007	46.834	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	349	THR	0	-0.014	-0.005	46.460	0.002	0.002	0.000	0.000	0.000	0.000
336	A	350	LEU	0	0.003	-0.017	41.994	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	351	ALA	0	0.073	0.038	40.053	0.002	0.002	0.000	0.000	0.000	0.000
338	A	352	PRO	0	0.047	0.016	40.936	0.002	0.002	0.000	0.000	0.000	0.000
339	A	353	GLY	0	0.005	0.017	37.103	0.003	0.003	0.000	0.000	0.000	0.000
340	A	354	VAL	0	-0.068	-0.047	36.030	0.002	0.002	0.000	0.000	0.000	0.000
341	A	355	ALA	0	0.068	0.028	38.170	0.002	0.002	0.000	0.000	0.000	0.000
342	A	356	LYS	1	0.906	0.969	33.550	0.012	0.012	0.000	0.000	0.000	0.000
343	A	357	TYR	0	-0.003	-0.020	32.138	0.002	0.002	0.000	0.000	0.000	0.000
344	A	358	LEU	0	0.010	0.029	38.957	0.000	0.000	0.000	0.000	0.000	0.000
345	A	359	LEU	0	0.017	0.034	39.486	0.001	0.001	0.000	0.000	0.000	0.000
346	A	360	LEU	0	-0.036	-0.005	36.173	0.001	0.001	0.000	0.000	0.000	0.000
347	A	361	ALA	0	-0.005	-0.002	40.220	0.001	0.001	0.000	0.000	0.000	0.000
348	A	362	ILE	0	0.012	-0.004	42.045	0.001	0.001	0.000	0.000	0.000	0.000
349	A	363	LYS	1	0.910	0.956	43.360	-0.020	-0.020	0.000	0.000	0.000	0.000
350	A	364	ASP	-1	-0.845	-0.933	39.601	0.022	0.022	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.798	0.901	37.505	0.001	0.001	0.000	0.000	0.000	0.000
352	A	366	ILE	0	0.018	0.005	42.390	0.001	0.001	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.848	0.926	45.806	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	368	HIS	0	-0.059	-0.023	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	369	GLY	0	-0.009	0.004	45.725	0.001	0.001	0.000	0.000	0.000	0.000
356	A	370	ARG	1	0.767	0.880	39.618	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	371	HIS	0	-0.019	-0.013	39.528	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	372	PHE	0	0.028	0.011	36.842	0.001	0.001	0.000	0.000	0.000	0.000
359	A	373	THR	0	0.002	0.023	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	374	PHE	0	0.020	0.005	38.357	0.000	0.000	0.000	0.000	0.000	0.000
361	A	375	LYS	1	0.936	0.980	34.592	0.066	0.066	0.000	0.000	0.000	0.000
362	A	376	ALA	0	0.045	0.040	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	GLN	0	-0.081	-0.056	37.417	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	378	HIS	0	0.033	0.020	38.149	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	379	LEU	0	0.020	0.027	40.787	0.001	0.001	0.000	0.000	0.000	0.000
366	A	380	ALA	0	-0.004	-0.010	40.531	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	381	LEU	0	0.023	0.033	42.196	0.002	0.002	0.000	0.000	0.000	0.000
368	A	382	THR	0	-0.047	-0.042	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	383	LEU	0	-0.013	-0.002	43.961	0.001	0.001	0.000	0.000	0.000	0.000
370	A	384	VAL	0	0.012	-0.012	45.034	0.000	0.000	0.000	0.000	0.000	0.000
371	A	385	ALA	0	0.056	0.043	47.525	0.001	0.001	0.000	0.000	0.000	0.000
372	A	386	GLU	-1	-0.857	-0.951	49.220	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	387	SER	0	-0.060	-0.025	49.088	0.000	0.000	0.000	0.000	0.000	0.000
374	A	388	VAL	0	-0.023	0.009	46.036	0.000	0.000	0.000	0.000	0.000	0.000
375	A	389	THR	0	-0.017	0.005	48.078	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	390	GLY	0	0.002	-0.016	47.669	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	391	SER	0	0.009	0.018	48.470	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	392	ALA	0	-0.032	-0.023	49.849	0.001	0.001	0.000	0.000	0.000	0.000
379	A	393	VAL	0	0.018	0.027	51.677	0.000	0.000	0.000	0.000	0.000	0.000
380	A	394	THR	0	-0.026	-0.014	53.695	0.002	0.002	0.000	0.000	0.000	0.000
381	A	395	VAL	0	0.056	0.013	56.430	0.000	0.000	0.000	0.000	0.000	0.000
382	A	396	ASN	0	-0.078	-0.051	58.127	0.000	0.000	0.000	0.000	0.000	0.000
383	A	397	GLU	-1	-0.926	-0.944	58.524	-0.014	-0.014	0.000	0.000	0.000	0.000
384	A	398	PRO	0	0.050	0.031	55.052	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	399	TYR	0	-0.004	-0.031	53.010	0.000	0.000	0.000	0.000	0.000	0.000
386	A	400	GLY	0	0.070	0.035	52.425	0.000	0.000	0.000	0.000	0.000	0.000
387	A	401	VAL	0	-0.019	0.000	49.822	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	402	LEU	0	-0.013	-0.014	48.127	0.000	0.000	0.000	0.000	0.000	0.000
389	A	403	GLY	0	0.026	0.008	48.234	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	404	TYR	0	0.042	0.019	44.633	0.001	0.001	0.000	0.000	0.000	0.000
391	A	405	TRP	0	-0.002	-0.028	43.743	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	406	ILE	0	0.003	0.009	45.975	0.002	0.002	0.000	0.000	0.000	0.000
393	A	407	GLN	0	0.012	0.010	46.488	0.002	0.002	0.000	0.000	0.000	0.000
394	A	408	VAL	0	0.038	0.011	48.420	0.000	0.000	0.000	0.000	0.000	0.000
395	A	409	LEU	0	-0.047	-0.012	49.312	0.001	0.001	0.000	0.000	0.000	0.000
396	A	410	ILE	0	-0.029	-0.021	47.992	0.000	0.000	0.000	0.000	0.000	0.000
397	A	411	PRO	0	0.021	0.003	51.733	0.001	0.001	0.000	0.000	0.000	0.000
398	A	412	ASP	-1	-0.839	-0.917	52.740	0.005	0.005	0.000	0.000	0.000	0.000
399	A	413	GLU	-1	-0.988	-1.014	54.141	0.001	0.001	0.000	0.000	0.000	0.000
400	A	414	LEU	0	-0.048	-0.022	53.424	0.000	0.000	0.000	0.000	0.000	0.000
401	A	415	VAL	0	0.036	0.023	49.371	0.000	0.000	0.000	0.000	0.000	0.000
402	A	416	PRO	0	-0.045	-0.032	51.330	0.001	0.001	0.000	0.000	0.000	0.000
403	A	417	ARG	1	0.892	0.934	53.399	0.001	0.001	0.000	0.000	0.000	0.000
404	A	418	LEU	0	0.024	0.024	49.765	0.000	0.000	0.000	0.000	0.000	0.000
405	A	419	MET	0	-0.044	-0.025	47.661	0.001	0.001	0.000	0.000	0.000	0.000
406	A	420	GLU	-1	-0.981	-0.979	49.680	0.008	0.008	0.000	0.000	0.000	0.000
407	A	421	ASP	-1	-0.856	-0.945	52.393	0.002	0.002	0.000	0.000	0.000	0.000
408	A	422	PHE	0	-0.038	-0.027	46.537	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	423	CYS	0	-0.011	-0.001	47.990	0.001	0.001	0.000	0.000	0.000	0.000
410	A	424	SER	0	-0.007	0.002	49.193	0.001	0.001	0.000	0.000	0.000	0.000
411	A	425	ALA	0	-0.043	-0.015	49.175	0.000	0.000	0.000	0.000	0.000	0.000
412	A	426	GLY	0	-0.042	-0.001	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	427	LEU	0	-0.044	-0.044	44.050	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	428	ASP	-1	-0.856	-0.939	41.235	0.015	0.015	0.000	0.000	0.000	0.000
415	A	429	GLU	-1	-0.919	-0.988	36.835	0.021	0.021	0.000	0.000	0.000	0.000
416	A	430	LYS	1	0.907	0.929	33.905	-0.038	-0.038	0.000	0.000	0.000	0.000
417	A	431	CYS	0	-0.109	0.012	37.506	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	432	GLU	-1	-0.908	-0.978	36.494	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	433	PRO	0	-0.027	-0.002	40.386	0.000	0.000	0.000	0.000	0.000	0.000
420	A	434	LYS	1	0.938	0.954	40.341	0.017	0.017	0.000	0.000	0.000	0.000
421	A	435	GLU	-1	-0.952	-0.961	44.781	-0.012	-0.012	0.000	0.000	0.000	0.000
422	A	436	ARG	1	0.865	0.949	47.513	0.018	0.018	0.000	0.000	0.000	0.000
423	A	437	LEU	0	-0.019	-0.015	47.839	0.002	0.002	0.000	0.000	0.000	0.000
424	A	438	GLU	-1	-0.907	-0.952	50.488	-0.015	-0.015	0.000	0.000	0.000	0.000
425	A	439	LEU	0	0.000	0.007	50.119	0.002	0.002	0.000	0.000	0.000	0.000
426	A	440	GLU	-1	-0.944	-0.982	53.675	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	441	TRP	0	0.004	-0.003	51.360	0.001	0.001	0.000	0.000	0.000	0.000
428	A	442	PRO	0	0.001	-0.013	58.062	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	443	ASP	-1	-0.850	-0.910	61.029	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	444	LYS	1	0.922	0.965	57.398	0.003	0.003	0.000	0.000	0.000	0.000
431	A	445	ASN	0	-0.031	0.021	58.187	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	446	LEU	0	0.022	0.023	51.813	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	447	LYS	1	0.905	0.956	54.414	0.013	0.013	0.000	0.000	0.000	0.000
434	A	448	LEU	0	-0.003	-0.001	46.858	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	449	ILE	0	0.007	-0.003	49.357	0.001	0.001	0.000	0.000	0.000	0.000
436	A	450	ILE	0	-0.035	-0.011	44.366	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	451	ASP	-1	-0.809	-0.938	45.845	-0.021	-0.021	0.000	0.000	0.000	0.000
438	A	452	GLN	0	-0.062	-0.031	39.947	0.001	0.001	0.000	0.000	0.000	0.000
439	A	453	PRO	0	-0.028	-0.008	43.292	0.002	0.002	0.000	0.000	0.000	0.000
440	A	454	GLU	-1	-0.987	-0.974	46.286	-0.042	-0.042	0.000	0.000	0.000	0.000

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