FMO DATABASE

FMODB ID: K9Y93

Calculation Name: 4B3K-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B3K

Chain ID: E

ChEMBL ID:

UniProt ID: Q99YP9

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	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9686083.098322
FMO2-HF: Nuclear repulsion	9501746.381287
FMO2-HF: Total energy	-184336.717035
FMO2-MP2: Total energy	-184883.8719

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(E:2:LEU)

Summations of interaction energy for fragment #1(E:2:LEU)

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.
-18.11	-8.187	6.88	-5.277	-11.525	-0.043

Interaction energy analysis for fragmet #1(E:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.028

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	E	4	PHE	0	0.036	0.022	3.559	-3.184	-0.833	-0.007	-0.991	-1.353	0.000
4	E	5	PRO	0	0.038	0.018	6.211	0.535	0.535	0.000	0.000	0.000	0.000
5	E	6	LYS	1	0.937	0.975	9.809	0.097	0.097	0.000	0.000	0.000	0.000
6	E	7	GLU	-1	-0.916	-0.965	12.759	-0.158	-0.158	0.000	0.000	0.000	0.000
7	E	8	PHE	0	-0.008	0.011	9.408	-0.076	-0.076	0.000	0.000	0.000	0.000
8	E	9	TRP	0	-0.059	-0.032	12.351	0.063	0.063	0.000	0.000	0.000	0.000
9	E	10	TRP	0	0.011	-0.003	7.009	-0.096	-0.096	0.000	0.000	0.000	0.000
10	E	11	GLY	0	0.019	0.020	14.049	0.058	0.058	0.000	0.000	0.000	0.000
11	E	12	GLY	0	-0.004	0.007	16.307	-0.036	-0.036	0.000	0.000	0.000	0.000
12	E	13	ALA	0	0.029	0.024	19.041	0.007	0.007	0.000	0.000	0.000	0.000
13	E	14	THR	0	-0.028	-0.027	21.633	0.009	0.009	0.000	0.000	0.000	0.000
14	E	15	SER	0	0.003	-0.001	25.264	-0.005	-0.005	0.000	0.000	0.000	0.000
15	E	16	GLY	0	0.042	0.028	28.708	0.006	0.006	0.000	0.000	0.000	0.000
16	E	17	PRO	0	-0.023	-0.021	31.757	0.006	0.006	0.000	0.000	0.000	0.000
17	E	18	GLN	0	-0.042	-0.032	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
18	E	19	SER	0	-0.010	-0.012	29.004	0.003	0.003	0.000	0.000	0.000	0.000
19	E	20	GLU	-1	-0.770	-0.833	31.117	-0.066	-0.066	0.000	0.000	0.000	0.000
20	E	21	GLY	0	0.076	0.046	34.182	0.005	0.005	0.000	0.000	0.000	0.000
21	E	22	ARG	1	0.742	0.832	37.312	0.048	0.048	0.000	0.000	0.000	0.000
22	E	23	PHE	0	0.014	-0.001	38.223	0.002	0.002	0.000	0.000	0.000	0.000
23	E	24	ALA	0	-0.007	-0.006	41.273	-0.003	-0.003	0.000	0.000	0.000	0.000
24	E	25	LYS	1	0.756	0.887	38.179	0.065	0.065	0.000	0.000	0.000	0.000
25	E	26	GLN	0	-0.036	0.004	42.609	0.002	0.002	0.000	0.000	0.000	0.000
26	E	27	HIS	0	0.007	0.011	43.516	0.001	0.001	0.000	0.000	0.000	0.000
27	E	28	ARG	1	0.870	0.928	42.608	0.048	0.048	0.000	0.000	0.000	0.000
28	E	29	ASN	0	0.003	-0.005	36.903	0.000	0.000	0.000	0.000	0.000	0.000
29	E	30	LEU	0	0.005	0.003	37.922	0.003	0.003	0.000	0.000	0.000	0.000
30	E	31	PHE	0	0.073	0.020	34.152	0.003	0.003	0.000	0.000	0.000	0.000
31	E	32	ASP	-1	-0.814	-0.872	38.463	-0.063	-0.063	0.000	0.000	0.000	0.000
32	E	33	TYR	0	-0.103	-0.092	40.810	0.003	0.003	0.000	0.000	0.000	0.000
33	E	34	TRP	0	-0.079	-0.046	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
34	E	35	TYR	0	-0.045	-0.026	40.242	0.002	0.002	0.000	0.000	0.000	0.000
35	E	36	GLU	-1	-0.807	-0.891	42.180	-0.044	-0.044	0.000	0.000	0.000	0.000
36	E	37	GLU	-1	-0.885	-0.915	45.472	-0.044	-0.044	0.000	0.000	0.000	0.000
37	E	38	GLU	-1	-0.896	-0.936	44.133	-0.054	-0.054	0.000	0.000	0.000	0.000
38	E	39	PRO	0	0.029	0.009	42.897	-0.003	-0.003	0.000	0.000	0.000	0.000
39	E	40	ASP	-1	-0.964	-0.998	42.094	-0.050	-0.050	0.000	0.000	0.000	0.000
40	E	41	LEU	0	-0.012	0.014	40.247	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	42	PHE	0	-0.078	-0.029	36.681	-0.007	-0.007	0.000	0.000	0.000	0.000
42	E	43	TYR	0	0.009	-0.002	35.145	0.002	0.002	0.000	0.000	0.000	0.000
43	E	44	ASP	-1	-0.932	-0.977	37.131	-0.047	-0.047	0.000	0.000	0.000	0.000
44	E	45	TYR	0	-0.033	-0.011	39.434	0.003	0.003	0.000	0.000	0.000	0.000
45	E	46	VAL	0	-0.052	-0.006	36.508	0.002	0.002	0.000	0.000	0.000	0.000
46	E	47	GLY	0	0.082	0.044	37.693	-0.005	-0.005	0.000	0.000	0.000	0.000
47	E	48	PRO	0	-0.016	-0.012	36.602	0.000	0.000	0.000	0.000	0.000	0.000
48	E	49	ASP	-1	-0.855	-0.935	37.634	-0.050	-0.050	0.000	0.000	0.000	0.000
49	E	50	THR	0	-0.020	-0.008	36.931	0.003	0.003	0.000	0.000	0.000	0.000
50	E	51	ALA	0	0.019	0.026	33.435	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	52	SER	0	-0.013	-0.020	29.831	0.004	0.004	0.000	0.000	0.000	0.000
52	E	53	ASP	-1	-0.775	-0.890	32.480	-0.036	-0.036	0.000	0.000	0.000	0.000
53	E	54	ALA	0	0.004	0.016	30.779	0.004	0.004	0.000	0.000	0.000	0.000
54	E	55	TYR	0	-0.017	0.003	32.637	0.001	0.001	0.000	0.000	0.000	0.000
55	E	56	HIS	1	0.863	0.918	36.023	0.037	0.037	0.000	0.000	0.000	0.000
56	E	57	GLN	0	0.006	-0.004	32.165	0.002	0.002	0.000	0.000	0.000	0.000
57	E	58	ILE	0	0.054	0.048	28.896	-0.001	-0.001	0.000	0.000	0.000	0.000
58	E	59	GLU	-1	-0.779	-0.861	30.054	-0.039	-0.039	0.000	0.000	0.000	0.000
59	E	60	SER	0	-0.036	-0.029	30.071	0.002	0.002	0.000	0.000	0.000	0.000
60	E	61	ASP	-1	-0.836	-0.910	27.239	-0.050	-0.050	0.000	0.000	0.000	0.000
61	E	62	LEU	0	0.017	0.000	25.001	0.000	0.000	0.000	0.000	0.000	0.000
62	E	63	THR	0	-0.005	0.004	24.976	0.001	0.001	0.000	0.000	0.000	0.000
63	E	64	LEU	0	-0.011	0.009	23.833	0.009	0.009	0.000	0.000	0.000	0.000
64	E	65	LEU	0	0.027	0.006	21.254	0.006	0.006	0.000	0.000	0.000	0.000
65	E	66	ALA	0	0.062	0.052	20.185	-0.003	-0.003	0.000	0.000	0.000	0.000
66	E	67	SER	0	-0.123	-0.071	20.386	0.019	0.019	0.000	0.000	0.000	0.000
67	E	68	LEU	0	-0.042	-0.032	18.646	0.028	0.028	0.000	0.000	0.000	0.000
68	E	69	GLY	0	-0.051	-0.024	15.690	-0.010	-0.010	0.000	0.000	0.000	0.000
69	E	70	HIS	0	-0.055	-0.006	16.072	-0.039	-0.039	0.000	0.000	0.000	0.000
70	E	71	ASN	0	0.091	0.047	14.644	0.004	0.004	0.000	0.000	0.000	0.000
71	E	72	SER	0	-0.014	-0.016	17.212	-0.012	-0.012	0.000	0.000	0.000	0.000
72	E	73	TYR	0	0.056	0.009	19.617	0.000	0.000	0.000	0.000	0.000	0.000
73	E	74	ARG	1	0.832	0.933	21.494	0.210	0.210	0.000	0.000	0.000	0.000
74	E	75	THR	0	0.033	0.017	23.046	0.002	0.002	0.000	0.000	0.000	0.000
75	E	76	SER	0	0.009	-0.003	26.513	-0.007	-0.007	0.000	0.000	0.000	0.000
76	E	77	ILE	0	0.003	0.019	29.713	0.007	0.007	0.000	0.000	0.000	0.000
77	E	78	GLN	0	0.010	0.021	33.219	-0.002	-0.002	0.000	0.000	0.000	0.000
78	E	79	TRP	0	0.071	0.027	35.711	0.004	0.004	0.000	0.000	0.000	0.000
79	E	80	THR	0	-0.004	-0.013	38.415	0.004	0.004	0.000	0.000	0.000	0.000
80	E	81	ARG	1	0.743	0.849	37.131	0.062	0.062	0.000	0.000	0.000	0.000
81	E	82	LEU	0	-0.002	0.006	37.634	0.003	0.003	0.000	0.000	0.000	0.000
82	E	83	ILE	0	-0.012	0.005	40.627	0.002	0.002	0.000	0.000	0.000	0.000
83	E	84	ASP	-1	-0.873	-0.934	43.316	-0.042	-0.042	0.000	0.000	0.000	0.000
84	E	85	ASP	-1	-0.834	-0.907	46.945	-0.046	-0.046	0.000	0.000	0.000	0.000
85	E	86	PHE	0	-0.013	-0.055	42.944	-0.002	-0.002	0.000	0.000	0.000	0.000
86	E	87	GLU	-1	-0.788	-0.878	46.201	-0.056	-0.056	0.000	0.000	0.000	0.000
87	E	88	GLN	0	-0.084	-0.034	48.908	0.000	0.000	0.000	0.000	0.000	0.000
88	E	89	ALA	0	-0.046	-0.017	43.731	-0.001	-0.001	0.000	0.000	0.000	0.000
89	E	90	THR	0	-0.001	0.009	45.556	0.000	0.000	0.000	0.000	0.000	0.000
90	E	91	ILE	0	-0.001	-0.006	42.589	-0.002	-0.002	0.000	0.000	0.000	0.000
91	E	92	ASN	0	0.045	0.015	44.081	0.003	0.003	0.000	0.000	0.000	0.000
92	E	93	PRO	0	0.015	-0.018	43.610	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	94	ASP	-1	-0.900	-0.942	43.623	-0.034	-0.034	0.000	0.000	0.000	0.000
94	E	95	GLY	0	-0.041	-0.027	40.036	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	96	LEU	0	0.000	-0.003	38.691	-0.003	-0.003	0.000	0.000	0.000	0.000
96	E	97	ALA	0	-0.006	0.000	38.997	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	98	TYR	0	-0.076	-0.047	33.398	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	99	TYR	0	0.043	-0.022	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	100	ASN	0	0.051	0.026	33.729	-0.006	-0.006	0.000	0.000	0.000	0.000
100	E	101	ARG	1	0.790	0.867	34.885	0.040	0.040	0.000	0.000	0.000	0.000
101	E	102	VAL	0	-0.053	-0.007	29.701	0.001	0.001	0.000	0.000	0.000	0.000
102	E	103	ILE	0	0.035	0.011	29.577	-0.003	-0.003	0.000	0.000	0.000	0.000
103	E	104	ASP	-1	-0.819	-0.890	29.853	-0.047	-0.047	0.000	0.000	0.000	0.000
104	E	105	ALA	0	-0.003	0.001	30.642	0.005	0.005	0.000	0.000	0.000	0.000
105	E	106	CYS	0	-0.062	-0.024	26.023	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	107	LEU	0	0.011	0.015	26.284	0.003	0.003	0.000	0.000	0.000	0.000
107	E	108	ALA	0	-0.049	-0.024	27.635	0.007	0.007	0.000	0.000	0.000	0.000
108	E	109	ASN	0	-0.068	-0.046	25.223	0.018	0.018	0.000	0.000	0.000	0.000
109	E	110	GLY	0	-0.019	0.001	23.425	0.005	0.005	0.000	0.000	0.000	0.000
110	E	111	ILE	0	-0.084	-0.029	21.465	-0.012	-0.012	0.000	0.000	0.000	0.000
111	E	112	ARG	1	0.869	0.903	20.040	0.173	0.173	0.000	0.000	0.000	0.000
112	E	113	PRO	0	0.019	0.011	22.768	-0.012	-0.012	0.000	0.000	0.000	0.000
113	E	114	VAL	0	-0.031	-0.007	20.799	-0.008	-0.008	0.000	0.000	0.000	0.000
114	E	115	ILE	0	-0.008	-0.009	24.290	0.007	0.007	0.000	0.000	0.000	0.000
115	E	116	ASN	0	-0.011	-0.029	26.550	-0.006	-0.006	0.000	0.000	0.000	0.000
116	E	117	LEU	0	-0.005	-0.010	28.250	0.011	0.011	0.000	0.000	0.000	0.000
117	E	118	HIS	0	-0.025	-0.023	31.047	0.012	0.012	0.000	0.000	0.000	0.000
118	E	119	HIS	0	-0.013	-0.014	25.727	-0.012	-0.012	0.000	0.000	0.000	0.000
119	E	120	PHE	0	-0.001	-0.013	27.652	0.005	0.005	0.000	0.000	0.000	0.000
120	E	121	ASP	-1	-0.817	-0.920	33.124	-0.095	-0.095	0.000	0.000	0.000	0.000
121	E	122	LEU	0	0.018	0.025	35.961	0.003	0.003	0.000	0.000	0.000	0.000
122	E	123	PRO	0	0.028	0.006	38.766	0.002	0.002	0.000	0.000	0.000	0.000
123	E	124	ILE	0	-0.027	-0.008	42.057	-0.001	-0.001	0.000	0.000	0.000	0.000
124	E	125	ALA	0	0.010	0.007	44.326	0.001	0.001	0.000	0.000	0.000	0.000
125	E	126	LEU	0	0.037	0.020	42.945	0.001	0.001	0.000	0.000	0.000	0.000
126	E	127	TYR	0	0.010	0.007	43.508	0.000	0.000	0.000	0.000	0.000	0.000
127	E	128	GLN	0	-0.014	-0.006	45.380	0.001	0.001	0.000	0.000	0.000	0.000
128	E	129	ALA	0	-0.030	-0.005	48.981	0.001	0.001	0.000	0.000	0.000	0.000
129	E	130	TYR	0	-0.096	-0.092	46.760	0.001	0.001	0.000	0.000	0.000	0.000
130	E	131	GLY	0	0.045	0.033	46.298	-0.001	-0.001	0.000	0.000	0.000	0.000
131	E	132	GLY	0	0.024	-0.005	42.790	-0.004	-0.004	0.000	0.000	0.000	0.000
132	E	133	TRP	0	0.025	0.006	36.439	0.002	0.002	0.000	0.000	0.000	0.000
133	E	134	GLU	-1	-0.846	-0.914	40.898	-0.072	-0.072	0.000	0.000	0.000	0.000
134	E	135	SER	0	-0.053	-0.019	43.502	0.001	0.001	0.000	0.000	0.000	0.000
135	E	136	LYS	1	0.847	0.880	43.548	0.075	0.075	0.000	0.000	0.000	0.000
136	E	137	HIS	0	-0.042	-0.001	44.594	-0.002	-0.002	0.000	0.000	0.000	0.000
137	E	138	VAL	0	0.041	0.021	41.816	0.000	0.000	0.000	0.000	0.000	0.000
138	E	139	VAL	0	-0.014	-0.009	39.593	-0.002	-0.002	0.000	0.000	0.000	0.000
139	E	140	ASP	-1	-0.797	-0.889	41.267	-0.074	-0.074	0.000	0.000	0.000	0.000
140	E	141	LEU	0	0.004	0.022	43.350	0.000	0.000	0.000	0.000	0.000	0.000
141	E	142	PHE	0	-0.040	-0.011	34.018	0.000	0.000	0.000	0.000	0.000	0.000
142	E	143	VAL	0	-0.002	-0.003	38.957	-0.002	-0.002	0.000	0.000	0.000	0.000
143	E	144	ALA	0	-0.012	0.024	40.011	0.000	0.000	0.000	0.000	0.000	0.000
144	E	145	PHE	0	0.017	-0.007	35.826	0.001	0.001	0.000	0.000	0.000	0.000
145	E	146	SER	0	-0.033	-0.046	35.823	-0.001	-0.001	0.000	0.000	0.000	0.000
146	E	147	LYS	1	0.859	0.904	37.157	0.061	0.061	0.000	0.000	0.000	0.000
147	E	148	VAL	0	0.029	0.029	39.191	0.001	0.001	0.000	0.000	0.000	0.000
148	E	149	CYS	0	-0.046	-0.026	34.623	0.002	0.002	0.000	0.000	0.000	0.000
149	E	150	PHE	0	0.034	0.001	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
150	E	151	GLU	-1	-0.868	-0.926	35.872	-0.058	-0.058	0.000	0.000	0.000	0.000
151	E	152	GLN	0	-0.070	-0.017	38.030	0.006	0.006	0.000	0.000	0.000	0.000
152	E	153	PHE	0	-0.001	-0.010	33.184	0.002	0.002	0.000	0.000	0.000	0.000
153	E	154	GLY	0	0.024	0.029	32.617	-0.004	-0.004	0.000	0.000	0.000	0.000
154	E	155	ASP	-1	-0.795	-0.866	32.904	-0.060	-0.060	0.000	0.000	0.000	0.000
155	E	156	ARG	1	0.709	0.811	31.055	0.057	0.057	0.000	0.000	0.000	0.000
156	E	157	VAL	0	-0.057	-0.025	27.889	-0.005	-0.005	0.000	0.000	0.000	0.000
157	E	158	LYS	1	0.827	0.887	26.340	0.082	0.082	0.000	0.000	0.000	0.000
158	E	159	ASP	-1	-0.804	-0.865	22.849	-0.199	-0.199	0.000	0.000	0.000	0.000
159	E	160	TRP	0	0.039	0.026	25.458	0.004	0.004	0.000	0.000	0.000	0.000
160	E	161	PHE	0	-0.009	-0.019	21.804	-0.016	-0.016	0.000	0.000	0.000	0.000
161	E	162	VAL	0	0.027	0.023	27.342	0.009	0.009	0.000	0.000	0.000	0.000
162	E	163	HIS	0	0.025	0.021	29.514	0.009	0.009	0.000	0.000	0.000	0.000
163	E	164	ASN	0	0.038	0.009	24.455	-0.025	-0.025	0.000	0.000	0.000	0.000
164	E	165	GLU	-1	-0.858	-0.914	23.510	-0.212	-0.212	0.000	0.000	0.000	0.000
165	E	166	PRO	0	0.014	0.004	26.974	0.010	0.010	0.000	0.000	0.000	0.000
166	E	167	MET	0	0.031	0.030	28.473	0.012	0.012	0.000	0.000	0.000	0.000
167	E	168	VAL	0	0.025	0.016	26.938	0.008	0.008	0.000	0.000	0.000	0.000
168	E	169	VAL	0	-0.021	0.002	30.085	0.009	0.009	0.000	0.000	0.000	0.000
169	E	170	VAL	0	-0.003	-0.001	33.047	0.008	0.008	0.000	0.000	0.000	0.000
170	E	171	GLU	-1	-0.853	-0.938	30.209	-0.137	-0.137	0.000	0.000	0.000	0.000
171	E	172	GLY	0	0.038	0.004	33.207	0.006	0.006	0.000	0.000	0.000	0.000
172	E	173	SER	0	-0.042	-0.020	34.639	0.004	0.004	0.000	0.000	0.000	0.000
173	E	174	TYR	0	-0.084	-0.070	37.630	0.004	0.004	0.000	0.000	0.000	0.000
174	E	175	LEU	0	-0.016	-0.011	35.554	0.002	0.002	0.000	0.000	0.000	0.000
175	E	176	MET	0	-0.063	-0.038	32.014	0.000	0.000	0.000	0.000	0.000	0.000
176	E	177	GLN	0	-0.078	-0.022	36.466	0.001	0.001	0.000	0.000	0.000	0.000
177	E	178	PHE	0	0.009	0.017	31.036	0.002	0.002	0.000	0.000	0.000	0.000
178	E	179	HIS	0	-0.038	-0.014	31.567	0.001	0.001	0.000	0.000	0.000	0.000
179	E	180	TYR	0	0.106	0.065	36.757	0.002	0.002	0.000	0.000	0.000	0.000
180	E	181	PRO	0	-0.024	-0.024	39.570	-0.004	-0.004	0.000	0.000	0.000	0.000
181	E	182	ALA	0	0.012	0.008	40.052	0.003	0.003	0.000	0.000	0.000	0.000
182	E	183	ILE	0	-0.019	0.002	41.046	0.004	0.004	0.000	0.000	0.000	0.000
183	E	184	VAL	0	0.009	-0.003	41.011	-0.004	-0.004	0.000	0.000	0.000	0.000
184	E	185	ASP	-1	-0.899	-0.953	41.929	-0.066	-0.066	0.000	0.000	0.000	0.000
185	E	186	GLY	0	0.099	0.038	40.851	-0.003	-0.003	0.000	0.000	0.000	0.000
186	E	187	LYS	1	0.904	0.943	41.275	0.069	0.069	0.000	0.000	0.000	0.000
187	E	188	LYS	1	0.831	0.927	43.057	0.065	0.065	0.000	0.000	0.000	0.000
188	E	189	ALA	0	0.029	0.021	37.878	-0.003	-0.003	0.000	0.000	0.000	0.000
189	E	190	VAL	0	0.014	0.008	38.090	-0.005	-0.005	0.000	0.000	0.000	0.000
190	E	191	GLN	0	-0.011	0.000	38.737	-0.001	-0.001	0.000	0.000	0.000	0.000
191	E	192	VAL	0	0.000	-0.003	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
192	E	193	ALA	0	0.052	0.027	34.491	-0.003	-0.003	0.000	0.000	0.000	0.000
193	E	194	TYR	0	-0.043	-0.035	35.620	-0.005	-0.005	0.000	0.000	0.000	0.000
194	E	195	ASN	0	0.003	-0.006	37.477	-0.002	-0.002	0.000	0.000	0.000	0.000
195	E	196	LEU	0	0.010	0.016	33.937	0.000	0.000	0.000	0.000	0.000	0.000
196	E	197	ALA	0	0.013	0.008	33.394	-0.006	-0.006	0.000	0.000	0.000	0.000
197	E	198	LEU	0	-0.053	-0.038	34.414	-0.001	-0.001	0.000	0.000	0.000	0.000
198	E	199	ALA	0	0.000	-0.005	35.801	0.003	0.003	0.000	0.000	0.000	0.000
199	E	200	THR	0	-0.034	-0.010	30.374	-0.002	-0.002	0.000	0.000	0.000	0.000
200	E	201	ALA	0	0.044	0.029	33.537	0.000	0.000	0.000	0.000	0.000	0.000
201	E	202	LYS	1	0.773	0.861	35.124	0.081	0.081	0.000	0.000	0.000	0.000
202	E	203	VAL	0	0.008	0.003	33.539	0.004	0.004	0.000	0.000	0.000	0.000
203	E	204	ILE	0	-0.013	-0.007	30.261	0.003	0.003	0.000	0.000	0.000	0.000
204	E	205	GLN	0	-0.001	-0.003	34.002	0.006	0.006	0.000	0.000	0.000	0.000
205	E	206	ALA	0	-0.060	-0.034	37.358	0.006	0.006	0.000	0.000	0.000	0.000
206	E	207	TYR	0	-0.016	0.010	30.691	0.001	0.001	0.000	0.000	0.000	0.000
207	E	208	ARG	1	0.846	0.888	29.785	0.136	0.136	0.000	0.000	0.000	0.000
208	E	209	ARG	1	0.853	0.941	35.979	0.077	0.077	0.000	0.000	0.000	0.000
209	E	210	GLY	0	0.023	0.026	38.052	0.005	0.005	0.000	0.000	0.000	0.000
210	E	211	PRO	0	0.003	-0.003	38.801	-0.001	-0.001	0.000	0.000	0.000	0.000
211	E	212	ALA	0	0.056	0.038	37.328	-0.003	-0.003	0.000	0.000	0.000	0.000
212	E	213	GLU	-1	-0.948	-0.975	35.606	-0.057	-0.057	0.000	0.000	0.000	0.000
213	E	214	LEU	0	-0.081	-0.061	35.039	0.000	0.000	0.000	0.000	0.000	0.000
214	E	215	SER	0	-0.061	-0.030	33.299	-0.005	-0.005	0.000	0.000	0.000	0.000
215	E	216	ASP	-1	-0.848	-0.881	31.636	-0.087	-0.087	0.000	0.000	0.000	0.000
216	E	217	GLY	0	-0.028	-0.016	27.929	-0.005	-0.005	0.000	0.000	0.000	0.000
217	E	218	ARG	1	0.876	0.945	19.609	0.221	0.221	0.000	0.000	0.000	0.000
218	E	219	ILE	0	-0.015	-0.010	26.746	0.001	0.001	0.000	0.000	0.000	0.000
219	E	220	GLY	0	0.035	0.020	25.253	-0.006	-0.006	0.000	0.000	0.000	0.000
220	E	221	THR	0	-0.035	-0.034	25.388	0.014	0.014	0.000	0.000	0.000	0.000
221	E	222	ILE	0	-0.004	0.010	21.870	-0.020	-0.020	0.000	0.000	0.000	0.000
222	E	223	LEU	0	-0.007	-0.008	22.668	0.020	0.020	0.000	0.000	0.000	0.000
223	E	224	ASN	0	-0.021	-0.036	21.058	-0.033	-0.033	0.000	0.000	0.000	0.000
224	E	225	LEU	0	0.082	0.045	18.543	0.011	0.011	0.000	0.000	0.000	0.000
225	E	226	THR	0	-0.081	-0.033	18.688	-0.015	-0.015	0.000	0.000	0.000	0.000
226	E	227	PRO	0	0.053	0.043	18.111	0.022	0.022	0.000	0.000	0.000	0.000
227	E	228	ALA	0	-0.028	-0.006	21.282	0.006	0.006	0.000	0.000	0.000	0.000
228	E	229	TYR	0	-0.122	-0.105	16.844	0.008	0.008	0.000	0.000	0.000	0.000
229	E	230	PRO	0	0.040	0.019	23.693	0.010	0.010	0.000	0.000	0.000	0.000
230	E	231	ALA	0	-0.019	-0.006	26.080	-0.005	-0.005	0.000	0.000	0.000	0.000
231	E	232	SER	0	-0.106	-0.078	27.487	0.000	0.000	0.000	0.000	0.000	0.000
232	E	233	GLN	0	0.027	-0.017	25.825	-0.009	-0.009	0.000	0.000	0.000	0.000
233	E	234	SER	0	-0.050	-0.008	29.378	0.002	0.002	0.000	0.000	0.000	0.000
234	E	235	GLU	-1	-0.878	-0.960	32.652	-0.100	-0.100	0.000	0.000	0.000	0.000
235	E	236	ALA	0	0.033	0.030	34.358	-0.003	-0.003	0.000	0.000	0.000	0.000
236	E	237	ASP	-1	-0.777	-0.859	30.566	-0.121	-0.121	0.000	0.000	0.000	0.000
237	E	238	MET	0	-0.033	-0.018	26.540	-0.007	-0.007	0.000	0.000	0.000	0.000
238	E	239	ALA	0	-0.002	-0.001	30.569	-0.006	-0.006	0.000	0.000	0.000	0.000
239	E	240	ALA	0	0.021	0.003	32.284	-0.003	-0.003	0.000	0.000	0.000	0.000
240	E	241	ALA	0	-0.047	-0.038	26.987	-0.003	-0.003	0.000	0.000	0.000	0.000
241	E	242	HIS	0	-0.014	-0.005	27.942	-0.018	-0.018	0.000	0.000	0.000	0.000
242	E	243	PHE	0	0.028	0.015	29.629	-0.003	-0.003	0.000	0.000	0.000	0.000
243	E	244	ALA	0	-0.011	-0.012	28.458	-0.001	-0.001	0.000	0.000	0.000	0.000
244	E	245	GLU	-1	-0.829	-0.910	23.549	-0.251	-0.251	0.000	0.000	0.000	0.000
245	E	246	LEU	0	0.018	0.009	27.328	-0.002	-0.002	0.000	0.000	0.000	0.000
246	E	247	TRP	0	-0.077	-0.050	30.067	0.002	0.002	0.000	0.000	0.000	0.000
247	E	248	ASN	0	-0.050	-0.041	26.644	0.003	0.003	0.000	0.000	0.000	0.000
248	E	249	ASN	0	-0.059	-0.033	22.815	-0.003	-0.003	0.000	0.000	0.000	0.000
249	E	250	ASP	-1	-0.786	-0.885	25.905	-0.217	-0.217	0.000	0.000	0.000	0.000
250	E	251	LEU	0	-0.061	-0.005	28.181	0.009	0.009	0.000	0.000	0.000	0.000
251	E	252	PHE	0	0.039	-0.020	28.247	0.005	0.005	0.000	0.000	0.000	0.000
252	E	253	MET	0	0.017	0.022	22.583	-0.005	-0.005	0.000	0.000	0.000	0.000
253	E	254	GLU	-1	-0.874	-0.934	26.738	-0.164	-0.164	0.000	0.000	0.000	0.000
254	E	255	ALA	0	-0.054	-0.015	29.342	0.008	0.008	0.000	0.000	0.000	0.000
255	E	256	ALA	0	-0.045	-0.027	27.508	0.006	0.006	0.000	0.000	0.000	0.000
256	E	257	VAL	0	0.011	0.005	24.532	-0.004	-0.004	0.000	0.000	0.000	0.000
257	E	258	HIS	0	-0.041	-0.034	26.599	0.012	0.012	0.000	0.000	0.000	0.000
258	E	259	GLY	0	-0.021	0.005	30.744	0.010	0.010	0.000	0.000	0.000	0.000
259	E	260	LYS	1	0.859	0.896	33.000	0.137	0.137	0.000	0.000	0.000	0.000
260	E	261	PHE	0	-0.020	-0.001	33.068	-0.006	-0.006	0.000	0.000	0.000	0.000
261	E	262	PRO	0	0.065	0.040	31.349	0.006	0.006	0.000	0.000	0.000	0.000
262	E	263	GLU	-1	-0.861	-0.936	33.936	-0.107	-0.107	0.000	0.000	0.000	0.000
263	E	264	GLU	-1	-0.859	-0.927	33.746	-0.126	-0.126	0.000	0.000	0.000	0.000
264	E	265	LEU	0	0.031	0.020	33.062	0.006	0.006	0.000	0.000	0.000	0.000
265	E	266	VAL	0	0.009	0.003	36.105	0.006	0.006	0.000	0.000	0.000	0.000
266	E	267	ALA	0	-0.038	-0.018	39.261	0.006	0.006	0.000	0.000	0.000	0.000
267	E	268	VAL	0	-0.011	-0.006	37.653	0.006	0.006	0.000	0.000	0.000	0.000
268	E	269	LEU	0	0.024	0.016	37.443	0.005	0.005	0.000	0.000	0.000	0.000
269	E	270	LYS	1	0.948	0.975	41.203	0.076	0.076	0.000	0.000	0.000	0.000
270	E	271	LYS	1	0.779	0.882	42.123	0.089	0.089	0.000	0.000	0.000	0.000
271	E	272	ASP	-1	-0.774	-0.839	42.179	-0.081	-0.081	0.000	0.000	0.000	0.000
272	E	273	GLY	0	-0.049	-0.022	45.415	0.001	0.001	0.000	0.000	0.000	0.000
273	E	274	VAL	0	-0.036	-0.022	41.895	0.002	0.002	0.000	0.000	0.000	0.000
274	E	275	LEU	0	-0.041	-0.008	40.785	-0.003	-0.003	0.000	0.000	0.000	0.000
275	E	276	TRP	0	0.009	0.002	36.479	0.004	0.004	0.000	0.000	0.000	0.000
276	E	277	GLN	0	0.035	0.002	43.095	0.000	0.000	0.000	0.000	0.000	0.000
277	E	278	SER	0	-0.005	0.018	42.792	-0.001	-0.001	0.000	0.000	0.000	0.000
278	E	279	THR	0	-0.013	-0.025	44.427	0.005	0.005	0.000	0.000	0.000	0.000
279	E	280	PRO	0	0.005	0.013	44.679	-0.004	-0.004	0.000	0.000	0.000	0.000
280	E	281	GLU	-1	-0.838	-0.926	44.798	-0.068	-0.068	0.000	0.000	0.000	0.000
281	E	282	GLU	-1	-0.775	-0.857	42.046	-0.081	-0.081	0.000	0.000	0.000	0.000
282	E	283	LEU	0	-0.039	-0.033	40.018	-0.005	-0.005	0.000	0.000	0.000	0.000
283	E	284	ALA	0	0.014	0.010	39.719	-0.005	-0.005	0.000	0.000	0.000	0.000
284	E	285	LEU	0	-0.037	-0.010	39.973	-0.002	-0.002	0.000	0.000	0.000	0.000
285	E	286	ILE	0	0.027	0.002	34.817	-0.004	-0.004	0.000	0.000	0.000	0.000
286	E	287	ALA	0	0.015	0.032	35.426	-0.006	-0.006	0.000	0.000	0.000	0.000
287	E	288	GLU	-1	-0.971	-0.980	35.887	-0.096	-0.096	0.000	0.000	0.000	0.000
288	E	289	ASN	0	-0.137	-0.073	34.561	-0.002	-0.002	0.000	0.000	0.000	0.000
289	E	290	ARG	1	0.890	0.954	30.069	0.133	0.133	0.000	0.000	0.000	0.000
290	E	291	VAL	0	0.005	0.014	25.387	0.007	0.007	0.000	0.000	0.000	0.000
291	E	292	ASP	-1	-0.821	-0.880	25.758	-0.153	-0.153	0.000	0.000	0.000	0.000
292	E	293	TYR	0	-0.113	-0.095	20.684	-0.020	-0.020	0.000	0.000	0.000	0.000
293	E	294	LEU	0	0.035	0.009	20.891	0.022	0.022	0.000	0.000	0.000	0.000
294	E	295	GLY	0	0.018	0.012	19.183	-0.026	-0.026	0.000	0.000	0.000	0.000
295	E	296	LEU	0	-0.028	-0.003	17.161	0.027	0.027	0.000	0.000	0.000	0.000
296	E	297	ASN	0	-0.008	-0.008	17.436	-0.053	-0.053	0.000	0.000	0.000	0.000
297	E	298	PHE	0	-0.009	-0.016	15.045	-0.006	-0.006	0.000	0.000	0.000	0.000
298	E	299	TYR	0	-0.015	-0.044	16.794	-0.012	-0.012	0.000	0.000	0.000	0.000
299	E	300	HIS	1	0.843	0.918	18.362	0.215	0.215	0.000	0.000	0.000	0.000
300	E	301	PRO	0	-0.008	0.027	17.957	-0.003	-0.003	0.000	0.000	0.000	0.000
301	E	302	LYS	1	0.921	0.966	19.761	0.185	0.185	0.000	0.000	0.000	0.000
302	E	303	ARG	1	0.813	0.890	19.109	0.214	0.214	0.000	0.000	0.000	0.000
303	E	304	VAL	0	-0.013	-0.001	25.292	0.008	0.008	0.000	0.000	0.000	0.000
304	E	305	LYS	1	0.775	0.880	28.843	0.092	0.092	0.000	0.000	0.000	0.000
305	E	306	ALA	0	0.038	0.006	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
306	E	307	PRO	0	0.002	0.016	35.261	0.001	0.001	0.000	0.000	0.000	0.000
307	E	308	ASP	-1	-0.865	-0.918	37.446	-0.083	-0.083	0.000	0.000	0.000	0.000
308	E	309	ALA	0	-0.059	-0.039	39.594	0.005	0.005	0.000	0.000	0.000	0.000
309	E	310	ILE	0	0.025	0.015	41.171	-0.002	-0.002	0.000	0.000	0.000	0.000
310	E	311	PRO	0	-0.025	0.010	42.017	0.004	0.004	0.000	0.000	0.000	0.000
311	E	312	VAL	0	0.015	-0.009	45.082	-0.001	-0.001	0.000	0.000	0.000	0.000
312	E	313	ILE	0	-0.050	-0.025	47.825	0.001	0.001	0.000	0.000	0.000	0.000
313	E	314	SER	0	-0.009	-0.012	44.763	0.000	0.000	0.000	0.000	0.000	0.000
314	E	315	PRO	0	-0.036	-0.013	46.979	0.000	0.000	0.000	0.000	0.000	0.000
315	E	316	SER	0	0.066	0.031	43.790	-0.001	-0.001	0.000	0.000	0.000	0.000
316	E	317	TRP	0	-0.029	-0.008	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
317	E	318	SER	0	0.069	0.021	37.438	-0.003	-0.003	0.000	0.000	0.000	0.000
318	E	319	PRO	0	0.044	0.032	33.637	0.002	0.002	0.000	0.000	0.000	0.000
319	E	320	GLU	-1	-0.929	-0.982	32.275	-0.121	-0.121	0.000	0.000	0.000	0.000
320	E	321	TRP	0	-0.040	-0.017	35.700	0.005	0.005	0.000	0.000	0.000	0.000
321	E	322	TYR	0	-0.065	-0.063	35.497	0.004	0.004	0.000	0.000	0.000	0.000
322	E	323	TYR	0	-0.018	-0.007	30.980	-0.005	-0.005	0.000	0.000	0.000	0.000
323	E	324	ASP	-1	-0.779	-0.860	33.426	-0.094	-0.094	0.000	0.000	0.000	0.000
324	E	325	PRO	0	0.022	-0.010	29.609	-0.008	-0.008	0.000	0.000	0.000	0.000
325	E	326	TYR	0	0.012	0.014	26.400	0.011	0.011	0.000	0.000	0.000	0.000
326	E	327	LEU	0	-0.048	-0.033	27.285	-0.009	-0.009	0.000	0.000	0.000	0.000
327	E	328	MET	0	-0.005	0.007	20.565	0.006	0.006	0.000	0.000	0.000	0.000
328	E	329	PRO	0	0.032	0.004	26.024	0.002	0.002	0.000	0.000	0.000	0.000
329	E	330	GLY	0	-0.002	-0.002	24.668	-0.006	-0.006	0.000	0.000	0.000	0.000
330	E	331	ARG	1	0.897	0.981	21.576	0.132	0.132	0.000	0.000	0.000	0.000
331	E	332	ARG	1	0.866	0.908	13.332	0.245	0.245	0.000	0.000	0.000	0.000
332	E	333	MET	0	-0.029	-0.024	20.715	-0.013	-0.013	0.000	0.000	0.000	0.000
333	E	334	ASN	0	0.015	0.010	21.125	0.018	0.018	0.000	0.000	0.000	0.000
334	E	335	VAL	0	0.051	0.005	22.820	0.000	0.000	0.000	0.000	0.000	0.000
335	E	336	ASP	-1	-0.772	-0.860	25.714	-0.080	-0.080	0.000	0.000	0.000	0.000
336	E	337	LYS	1	0.844	0.932	24.228	0.136	0.136	0.000	0.000	0.000	0.000
337	E	338	GLY	0	-0.001	0.015	26.498	-0.002	-0.002	0.000	0.000	0.000	0.000
338	E	339	TRP	0	-0.020	-0.022	21.717	-0.010	-0.010	0.000	0.000	0.000	0.000
339	E	340	GLU	-1	-0.787	-0.875	19.651	-0.202	-0.202	0.000	0.000	0.000	0.000
340	E	341	ILE	0	-0.035	-0.021	15.513	-0.020	-0.020	0.000	0.000	0.000	0.000
341	E	342	TYR	0	0.037	-0.005	15.598	0.025	0.025	0.000	0.000	0.000	0.000
342	E	343	PRO	0	-0.017	-0.006	10.492	-0.016	-0.016	0.000	0.000	0.000	0.000
343	E	344	GLU	-1	-0.814	-0.885	11.108	-0.481	-0.481	0.000	0.000	0.000	0.000
344	E	345	ALA	0	0.063	0.025	12.094	-0.029	-0.029	0.000	0.000	0.000	0.000
345	E	346	VAL	0	-0.064	-0.040	9.999	0.001	0.001	0.000	0.000	0.000	0.000
346	E	347	TYR	0	-0.047	-0.018	8.865	-0.081	-0.081	0.000	0.000	0.000	0.000
347	E	348	ASP	-1	-0.766	-0.865	10.950	-0.433	-0.433	0.000	0.000	0.000	0.000
348	E	349	ILE	0	-0.030	0.008	14.492	0.036	0.036	0.000	0.000	0.000	0.000
349	E	350	ALA	0	0.003	0.003	11.619	0.020	0.020	0.000	0.000	0.000	0.000
350	E	351	ILE	0	-0.021	-0.001	13.073	0.027	0.027	0.000	0.000	0.000	0.000
351	E	352	LYS	1	0.884	0.944	15.430	0.287	0.287	0.000	0.000	0.000	0.000
352	E	353	MET	0	-0.037	-0.016	16.393	0.042	0.042	0.000	0.000	0.000	0.000
353	E	354	ARG	1	0.760	0.836	14.607	0.520	0.520	0.000	0.000	0.000	0.000
354	E	355	ASP	-1	-0.855	-0.887	18.123	-0.348	-0.348	0.000	0.000	0.000	0.000
355	E	356	HIS	0	-0.022	-0.021	20.957	0.019	0.019	0.000	0.000	0.000	0.000
356	E	357	TYR	0	-0.029	-0.046	21.557	0.024	0.024	0.000	0.000	0.000	0.000
357	E	358	ASP	-1	-0.861	-0.927	22.574	-0.217	-0.217	0.000	0.000	0.000	0.000
358	E	359	ASN	0	-0.032	-0.003	16.566	-0.032	-0.032	0.000	0.000	0.000	0.000
359	E	360	ILE	0	0.018	0.028	19.588	-0.012	-0.012	0.000	0.000	0.000	0.000
360	E	361	PRO	0	-0.008	-0.002	17.939	-0.039	-0.039	0.000	0.000	0.000	0.000
361	E	362	TRP	0	-0.005	-0.019	12.582	0.012	0.012	0.000	0.000	0.000	0.000
362	E	363	PHE	0	0.015	0.022	14.534	-0.060	-0.060	0.000	0.000	0.000	0.000
363	E	364	LEU	0	0.000	-0.009	11.765	0.032	0.032	0.000	0.000	0.000	0.000
364	E	365	SER	0	-0.008	-0.011	14.717	-0.002	-0.002	0.000	0.000	0.000	0.000
365	E	366	GLU	-1	-0.741	-0.832	17.719	-0.179	-0.179	0.000	0.000	0.000	0.000
366	E	367	ASN	0	-0.006	-0.018	12.848	-0.067	-0.067	0.000	0.000	0.000	0.000
367	E	368	GLY	0	0.043	0.030	16.013	0.000	0.000	0.000	0.000	0.000	0.000
368	E	369	VAL	0	-0.031	-0.014	17.110	0.003	0.003	0.000	0.000	0.000	0.000
369	E	370	GLY	0	0.030	0.007	19.267	0.011	0.011	0.000	0.000	0.000	0.000
370	E	371	ILE	0	-0.074	-0.039	21.606	-0.001	-0.001	0.000	0.000	0.000	0.000
371	E	372	SER	0	0.045	0.014	24.510	0.007	0.007	0.000	0.000	0.000	0.000
372	E	373	GLY	0	0.028	-0.010	27.399	0.002	0.002	0.000	0.000	0.000	0.000
373	E	374	GLU	-1	-0.730	-0.823	23.156	-0.079	-0.079	0.000	0.000	0.000	0.000
374	E	375	ASP	-1	-0.839	-0.903	27.130	-0.015	-0.015	0.000	0.000	0.000	0.000
375	E	376	ARG	1	0.854	0.920	27.954	0.055	0.055	0.000	0.000	0.000	0.000
376	E	377	TYR	0	-0.028	-0.014	24.543	0.004	0.004	0.000	0.000	0.000	0.000
377	E	378	ARG	1	0.746	0.868	25.398	0.019	0.019	0.000	0.000	0.000	0.000
378	E	379	ASP	-1	-0.818	-0.915	26.156	0.035	0.035	0.000	0.000	0.000	0.000
379	E	380	GLU	-1	-0.920	-0.953	28.282	0.032	0.032	0.000	0.000	0.000	0.000
380	E	381	THR	0	-0.080	-0.034	26.569	-0.003	-0.003	0.000	0.000	0.000	0.000
381	E	382	GLY	0	0.004	0.012	29.576	-0.003	-0.003	0.000	0.000	0.000	0.000
382	E	383	GLN	0	-0.079	-0.046	21.794	-0.008	-0.008	0.000	0.000	0.000	0.000
383	E	384	ILE	0	0.027	0.013	23.253	0.003	0.003	0.000	0.000	0.000	0.000
384	E	385	GLN	0	0.038	0.009	20.832	0.001	0.001	0.000	0.000	0.000	0.000
385	E	386	ASP	-1	-0.725	-0.815	19.535	-0.082	-0.082	0.000	0.000	0.000	0.000
386	E	387	ASP	-1	-0.874	-0.952	16.734	-0.015	-0.015	0.000	0.000	0.000	0.000
387	E	388	TYR	0	-0.046	-0.046	15.540	-0.016	-0.016	0.000	0.000	0.000	0.000
388	E	389	ARG	1	0.789	0.881	15.893	0.092	0.092	0.000	0.000	0.000	0.000
389	E	390	ILE	0	0.011	0.012	12.175	-0.041	-0.041	0.000	0.000	0.000	0.000
390	E	391	GLN	0	-0.036	-0.031	11.178	-0.055	-0.055	0.000	0.000	0.000	0.000
391	E	392	PHE	0	0.005	0.004	11.272	-0.046	-0.046	0.000	0.000	0.000	0.000
392	E	393	LEU	0	0.031	0.020	11.283	-0.057	-0.057	0.000	0.000	0.000	0.000
393	E	394	LYS	1	0.939	0.976	6.076	-0.001	-0.001	0.000	0.000	0.000	0.000
394	E	395	GLU	-1	-0.833	-0.872	6.467	-0.428	-0.428	0.000	0.000	0.000	0.000
395	E	396	HIS	1	0.872	0.919	7.569	0.329	0.329	0.000	0.000	0.000	0.000
396	E	397	LEU	0	0.039	0.051	5.778	-0.109	-0.109	0.000	0.000	0.000	0.000
397	E	398	THR	0	-0.004	-0.036	2.559	-1.293	-0.568	0.954	-0.390	-1.288	0.001
398	E	399	TYR	0	-0.073	-0.065	3.731	-0.814	-0.566	0.001	0.002	-0.250	0.000
399	E	400	LEU	0	0.051	0.029	6.498	-0.009	-0.009	0.000	0.000	0.000	0.000
400	E	401	HIS	0	-0.059	-0.027	2.398	-7.508	-3.416	4.157	-2.852	-5.397	-0.041
401	E	402	LYS	1	0.915	0.972	4.302	1.213	1.429	-0.001	-0.026	-0.190	0.000
402	E	403	GLY	0	0.060	0.025	6.007	0.270	0.270	0.000	0.000	0.000	0.000
403	E	404	ILE	0	-0.037	-0.017	6.915	0.206	0.206	0.000	0.000	0.000	0.000
404	E	405	GLU	-1	-0.945	-0.977	5.657	-1.635	-1.635	0.000	0.000	0.000	0.000
405	E	406	ALA	0	-0.079	-0.033	7.681	0.297	0.297	0.000	0.000	0.000	0.000
406	E	407	GLY	0	0.001	0.001	11.000	0.164	0.164	0.000	0.000	0.000	0.000
407	E	408	SER	0	-0.040	-0.027	12.101	0.113	0.113	0.000	0.000	0.000	0.000
408	E	409	ASN	0	-0.064	-0.035	12.536	-0.136	-0.136	0.000	0.000	0.000	0.000
409	E	410	CYS	0	-0.010	0.005	11.144	0.057	0.057	0.000	0.000	0.000	0.000
410	E	411	PHE	0	-0.006	-0.017	11.859	-0.089	-0.089	0.000	0.000	0.000	0.000
411	E	412	GLY	0	0.023	0.008	12.230	0.041	0.041	0.000	0.000	0.000	0.000
412	E	413	TYR	0	-0.079	-0.053	10.605	-0.053	-0.053	0.000	0.000	0.000	0.000
413	E	414	HIS	0	-0.035	-0.034	12.607	0.042	0.042	0.000	0.000	0.000	0.000
414	E	415	VAL	0	0.008	0.007	14.043	-0.006	-0.006	0.000	0.000	0.000	0.000
415	E	416	TRP	0	-0.031	0.012	16.255	0.030	0.030	0.000	0.000	0.000	0.000
416	E	417	THR	0	0.010	-0.031	19.201	0.000	0.000	0.000	0.000	0.000	0.000
417	E	418	PRO	0	-0.013	0.016	20.501	0.008	0.008	0.000	0.000	0.000	0.000
418	E	419	ILE	0	0.017	0.001	21.512	0.013	0.013	0.000	0.000	0.000	0.000
419	E	420	ASP	-1	-0.773	-0.863	24.858	-0.089	-0.089	0.000	0.000	0.000	0.000
420	E	421	GLY	0	0.038	0.010	26.643	0.006	0.006	0.000	0.000	0.000	0.000
421	E	422	TRP	0	-0.041	-0.013	28.430	-0.004	-0.004	0.000	0.000	0.000	0.000
422	E	423	SER	0	-0.028	-0.014	27.360	-0.007	-0.007	0.000	0.000	0.000	0.000
423	E	424	TRP	0	0.043	0.015	28.753	0.002	0.002	0.000	0.000	0.000	0.000
424	E	425	LEU	0	0.099	0.060	33.034	0.003	0.003	0.000	0.000	0.000	0.000
425	E	426	ASN	0	-0.082	-0.032	30.643	0.006	0.006	0.000	0.000	0.000	0.000
426	E	427	ALA	0	0.040	0.026	32.730	0.004	0.004	0.000	0.000	0.000	0.000
427	E	428	TYR	0	-0.010	-0.027	30.304	-0.006	-0.006	0.000	0.000	0.000	0.000
428	E	429	LYS	1	0.922	0.981	31.137	0.083	0.083	0.000	0.000	0.000	0.000
429	E	430	ASN	0	-0.050	-0.039	26.124	0.005	0.005	0.000	0.000	0.000	0.000
430	E	431	ARG	1	0.824	0.912	25.526	0.058	0.058	0.000	0.000	0.000	0.000
431	E	432	TYR	0	0.030	0.006	20.751	0.004	0.004	0.000	0.000	0.000	0.000
432	E	433	GLY	0	0.007	0.025	20.712	-0.018	-0.018	0.000	0.000	0.000	0.000
433	E	434	LEU	0	-0.016	-0.006	16.031	0.011	0.011	0.000	0.000	0.000	0.000
434	E	435	VAL	0	-0.023	-0.008	19.998	0.022	0.022	0.000	0.000	0.000	0.000
435	E	436	GLU	-1	-0.826	-0.912	23.398	-0.036	-0.036	0.000	0.000	0.000	0.000
436	E	437	ASN	0	-0.001	-0.004	26.531	0.009	0.009	0.000	0.000	0.000	0.000
437	E	438	ASN	0	0.006	0.007	29.601	-0.005	-0.005	0.000	0.000	0.000	0.000
438	E	439	ILE	0	0.040	0.004	32.737	0.002	0.002	0.000	0.000	0.000	0.000
439	E	440	HIS	0	0.000	0.020	35.024	0.000	0.000	0.000	0.000	0.000	0.000
440	E	441	THR	0	-0.026	-0.026	36.327	0.000	0.000	0.000	0.000	0.000	0.000
441	E	442	GLN	0	0.046	0.039	34.078	0.000	0.000	0.000	0.000	0.000	0.000
442	E	443	VAL	0	0.019	0.021	32.264	-0.001	-0.001	0.000	0.000	0.000	0.000
443	E	444	ARG	1	0.759	0.857	27.560	0.046	0.046	0.000	0.000	0.000	0.000
444	E	445	ARG	1	0.889	0.940	26.595	0.000	0.000	0.000	0.000	0.000	0.000
445	E	446	PRO	0	-0.012	-0.006	22.048	-0.009	-0.009	0.000	0.000	0.000	0.000
446	E	447	LYS	1	0.810	0.903	20.867	0.092	0.092	0.000	0.000	0.000	0.000
447	E	448	ALA	0	0.051	0.033	18.632	0.003	0.003	0.000	0.000	0.000	0.000
448	E	449	SER	0	-0.076	-0.097	15.648	0.010	0.010	0.000	0.000	0.000	0.000
449	E	450	ALA	0	-0.010	0.000	15.377	-0.021	-0.021	0.000	0.000	0.000	0.000
450	E	451	TYR	0	0.026	0.005	16.400	0.003	0.003	0.000	0.000	0.000	0.000
451	E	452	TRP	0	-0.083	-0.034	8.353	0.035	0.035	0.000	0.000	0.000	0.000
452	E	453	PHE	0	0.052	0.014	11.315	0.000	0.000	0.000	0.000	0.000	0.000
453	E	454	LYS	1	0.919	0.972	12.537	-0.103	-0.103	0.000	0.000	0.000	0.000
454	E	455	LYS	1	0.887	0.940	9.837	-0.215	-0.215	0.000	0.000	0.000	0.000
455	E	456	VAL	0	0.016	0.022	7.278	0.109	0.109	0.000	0.000	0.000	0.000
456	E	457	ALA	0	0.036	0.031	8.887	-0.064	-0.064	0.000	0.000	0.000	0.000
457	E	458	THR	0	-0.072	-0.046	11.601	0.023	0.023	0.000	0.000	0.000	0.000
458	E	459	HIS	0	-0.073	-0.051	8.057	0.176	0.176	0.000	0.000	0.000	0.000
459	E	460	ASN	0	0.019	0.012	7.712	0.254	0.254	0.000	0.000	0.000	0.000
460	E	461	ARG	1	0.911	0.963	3.915	-2.714	-2.392	0.001	-0.109	-0.215	0.000
461	E	462	LEU	0	0.002	0.013	2.205	-1.840	0.129	1.775	-0.911	-2.832	-0.003

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:LEU)