FMO DATABASE

FMODB ID: QYMKY

Calculation Name: 2BMA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BMA

Chain ID: A

ChEMBL ID:

UniProt ID: O96940

Base Structure: X-ray

Registration Date: 2023-06-22

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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9060662.0933
FMO2-HF: Nuclear repulsion	8876624.089842
FMO2-HF: Total energy	-184038.003459
FMO2-MP2: Total energy	-184573.385775

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:-22:LEU)

Summations of interaction energy for fragment #1(A:-22: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.
-4.595	0.435	0.529	-2.194	-3.364	0

Interaction energy analysis for fragmet #1(A:-22:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.014

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	-20	ASP	-1	-0.732	-0.877	3.840	0.278	2.533	-0.026	-1.262	-0.968	0.002
4	A	-19	LYS	1	0.953	0.972	6.633	-0.026	-0.026	0.000	0.000	0.000	0.000
5	A	-18	THR	0	-0.044	-0.015	9.460	0.007	0.007	0.000	0.000	0.000	0.000
6	A	-17	GLY	0	0.005	0.016	6.615	0.001	0.001	0.000	0.000	0.000	0.000
7	A	-16	ARG	1	0.814	0.900	7.430	-0.305	-0.305	0.000	0.000	0.000	0.000
8	A	-15	PHE	0	0.011	0.009	7.911	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	-14	VAL	0	-0.010	-0.015	2.415	-0.486	0.180	0.443	-0.253	-0.856	0.000
10	A	-13	VAL	0	-0.047	-0.017	2.838	-0.394	0.660	0.071	-0.313	-0.811	0.000
11	A	-12	LEU	0	0.019	-0.010	3.366	-2.157	-1.314	0.043	-0.354	-0.531	-0.002
12	A	-11	ASP	-1	-0.879	-0.916	4.593	-2.262	-2.066	-0.001	-0.012	-0.183	0.000
13	A	-10	LYS	1	0.794	0.879	5.327	0.680	0.696	-0.001	0.000	-0.015	0.000
14	A	-9	ASN	0	-0.099	-0.051	7.137	0.363	0.363	0.000	0.000	0.000	0.000
15	A	-8	ALA	0	0.061	0.054	8.264	0.040	0.040	0.000	0.000	0.000	0.000
16	A	-7	SER	0	-0.019	-0.028	10.089	0.051	0.051	0.000	0.000	0.000	0.000
17	A	-6	ASN	0	0.031	0.006	10.810	0.044	0.044	0.000	0.000	0.000	0.000
18	A	-5	TYR	0	-0.011	-0.010	9.083	0.009	0.009	0.000	0.000	0.000	0.000
19	A	-4	GLU	-1	-0.776	-0.909	11.935	-0.418	-0.418	0.000	0.000	0.000	0.000
20	A	-3	SER	0	-0.017	-0.006	14.800	0.042	0.042	0.000	0.000	0.000	0.000
21	A	-2	LEU	0	-0.033	-0.008	8.532	0.032	0.032	0.000	0.000	0.000	0.000
22	A	-1	VAL	0	-0.002	-0.003	11.726	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	1	ASP	-1	-0.789	-0.890	13.405	-0.310	-0.310	0.000	0.000	0.000	0.000
24	A	2	GLN	0	-0.095	-0.051	14.291	0.052	0.052	0.000	0.000	0.000	0.000
25	A	3	GLU	-1	-0.779	-0.882	10.153	-0.639	-0.639	0.000	0.000	0.000	0.000
26	A	4	MET	0	-0.010	0.023	13.244	0.046	0.046	0.000	0.000	0.000	0.000
27	A	5	ASN	0	-0.018	-0.006	16.213	0.058	0.058	0.000	0.000	0.000	0.000
28	A	6	ASN	0	-0.074	-0.060	12.748	0.094	0.094	0.000	0.000	0.000	0.000
29	A	7	VAL	0	-0.022	-0.007	13.991	0.039	0.039	0.000	0.000	0.000	0.000
30	A	8	TYR	0	-0.007	-0.015	16.473	0.044	0.044	0.000	0.000	0.000	0.000
31	A	9	GLU	-1	-0.883	-0.928	18.512	-0.201	-0.201	0.000	0.000	0.000	0.000
32	A	10	ARG	1	0.708	0.812	12.493	0.473	0.473	0.000	0.000	0.000	0.000
33	A	11	VAL	0	0.059	0.033	19.111	0.025	0.025	0.000	0.000	0.000	0.000
34	A	12	MET	0	-0.010	0.000	21.334	0.020	0.020	0.000	0.000	0.000	0.000
35	A	13	LYS	1	0.820	0.883	20.880	0.226	0.226	0.000	0.000	0.000	0.000
36	A	14	LEU	0	-0.003	0.023	20.579	0.012	0.012	0.000	0.000	0.000	0.000
37	A	15	ASP	-1	-0.850	-0.919	24.338	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	16	PRO	0	0.005	0.002	27.286	0.000	0.000	0.000	0.000	0.000	0.000
39	A	17	ASN	0	-0.053	-0.045	28.891	0.001	0.001	0.000	0.000	0.000	0.000
40	A	18	GLN	0	-0.033	-0.008	29.595	0.006	0.006	0.000	0.000	0.000	0.000
41	A	19	VAL	0	0.028	0.005	30.446	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	20	GLU	-1	-0.852	-0.913	31.497	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	21	PHE	0	-0.018	-0.018	24.527	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	22	LEU	0	0.029	0.018	25.194	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	23	GLN	0	-0.019	-0.002	26.872	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	24	ALA	0	0.032	0.012	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	25	PHE	0	-0.010	-0.005	19.267	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	26	HIS	0	0.025	0.023	23.528	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	27	GLU	-1	-0.890	-0.949	24.318	-0.137	-0.137	0.000	0.000	0.000	0.000
50	A	28	ILE	0	-0.022	-0.018	22.826	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	29	LEU	0	-0.041	-0.023	17.728	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	30	TYR	0	0.046	-0.008	20.289	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	31	SER	0	-0.067	-0.002	22.148	0.002	0.002	0.000	0.000	0.000	0.000
54	A	32	LEU	0	-0.032	-0.025	18.970	0.012	0.012	0.000	0.000	0.000	0.000
55	A	33	LYS	1	0.880	0.940	17.129	0.349	0.349	0.000	0.000	0.000	0.000
56	A	34	PRO	0	-0.040	-0.024	17.067	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	35	LEU	0	-0.033	-0.013	16.039	0.001	0.001	0.000	0.000	0.000	0.000
58	A	36	PHE	0	-0.005	-0.018	13.474	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	37	MET	0	-0.001	0.017	12.205	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	38	GLU	-1	-0.893	-0.919	12.266	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	39	GLU	-1	-0.834	-0.909	10.103	-0.146	-0.146	0.000	0.000	0.000	0.000
62	A	40	PRO	0	0.058	0.032	7.062	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	41	LYS	1	0.842	0.910	8.299	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	42	TYR	0	0.001	-0.024	9.337	0.088	0.088	0.000	0.000	0.000	0.000
65	A	45	LEU	0	0.029	0.036	11.123	0.054	0.054	0.000	0.000	0.000	0.000
66	A	46	PRO	0	0.028	0.000	8.903	0.076	0.076	0.000	0.000	0.000	0.000
67	A	47	ILE	0	-0.002	0.013	11.951	0.078	0.078	0.000	0.000	0.000	0.000
68	A	48	ILE	0	-0.007	0.010	14.849	0.042	0.042	0.000	0.000	0.000	0.000
69	A	49	GLU	-1	-0.748	-0.848	14.119	-0.327	-0.327	0.000	0.000	0.000	0.000
70	A	50	THR	0	-0.034	-0.008	14.988	0.034	0.034	0.000	0.000	0.000	0.000
71	A	51	LEU	0	-0.029	-0.017	17.573	0.025	0.025	0.000	0.000	0.000	0.000
72	A	52	SER	0	-0.088	-0.037	19.986	0.017	0.017	0.000	0.000	0.000	0.000
73	A	53	GLU	-1	-0.840	-0.922	21.493	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	54	PRO	0	-0.093	-0.049	23.066	0.010	0.010	0.000	0.000	0.000	0.000
75	A	55	GLU	-1	-0.713	-0.808	24.100	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	56	ARG	1	0.884	0.931	25.821	0.012	0.012	0.000	0.000	0.000	0.000
77	A	57	ALA	0	0.004	0.000	29.170	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	58	ILE	0	-0.004	0.020	31.460	0.000	0.000	0.000	0.000	0.000	0.000
79	A	59	GLN	0	0.040	0.024	35.023	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	60	PHE	0	-0.006	-0.010	37.428	0.002	0.002	0.000	0.000	0.000	0.000
81	A	61	ARG	1	0.952	0.974	40.987	0.015	0.015	0.000	0.000	0.000	0.000
82	A	62	VAL	0	0.024	0.019	44.450	0.002	0.002	0.000	0.000	0.000	0.000
83	A	63	CYS	0	-0.042	-0.036	47.350	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	64	TRP	0	-0.007	-0.002	50.866	0.002	0.002	0.000	0.000	0.000	0.000
85	A	65	LEU	0	0.024	0.018	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	66	ASP	-1	-0.743	-0.869	57.516	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	67	ASP	-1	-0.781	-0.895	58.632	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	68	ASN	0	-0.094	-0.030	61.465	0.001	0.001	0.000	0.000	0.000	0.000
89	A	69	GLY	0	0.017	0.016	62.102	0.000	0.000	0.000	0.000	0.000	0.000
90	A	70	VAL	0	-0.011	-0.001	58.235	0.000	0.000	0.000	0.000	0.000	0.000
91	A	71	GLN	0	-0.021	-0.012	53.992	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	72	ARG	1	0.836	0.913	53.325	0.018	0.018	0.000	0.000	0.000	0.000
93	A	73	LYS	1	0.946	0.977	45.917	0.028	0.028	0.000	0.000	0.000	0.000
94	A	74	ASN	0	-0.037	-0.040	46.668	0.000	0.000	0.000	0.000	0.000	0.000
95	A	75	ARG	1	0.883	0.946	38.442	0.042	0.042	0.000	0.000	0.000	0.000
96	A	76	CYS	0	-0.047	0.003	41.631	0.000	0.000	0.000	0.000	0.000	0.000
97	A	77	PHE	0	0.033	-0.004	36.012	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	78	ARG	1	0.767	0.825	35.667	0.024	0.024	0.000	0.000	0.000	0.000
99	A	79	VAL	0	-0.024	-0.001	30.181	0.002	0.002	0.000	0.000	0.000	0.000
100	A	80	GLN	0	-0.072	-0.037	31.044	0.001	0.001	0.000	0.000	0.000	0.000
101	A	81	TYR	0	-0.002	-0.043	24.784	0.005	0.005	0.000	0.000	0.000	0.000
102	A	82	ASN	0	0.017	-0.005	23.505	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	83	SER	0	-0.075	-0.057	26.084	0.003	0.003	0.000	0.000	0.000	0.000
104	A	84	ALA	0	0.029	0.042	23.427	0.008	0.008	0.000	0.000	0.000	0.000
105	A	85	LEU	0	-0.019	-0.004	24.883	0.010	0.010	0.000	0.000	0.000	0.000
106	A	86	GLY	0	0.014	0.002	27.621	0.003	0.003	0.000	0.000	0.000	0.000
107	A	87	PRO	0	-0.002	0.008	30.442	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	88	TYR	0	-0.030	-0.018	27.978	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	89	LYS	1	0.841	0.919	32.898	0.016	0.016	0.000	0.000	0.000	0.000
110	A	90	GLY	0	0.096	0.039	34.141	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	91	GLY	0	-0.081	-0.027	36.552	0.003	0.003	0.000	0.000	0.000	0.000
112	A	92	LEU	0	-0.035	-0.001	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	93	ARG	1	0.898	0.922	40.300	0.044	0.044	0.000	0.000	0.000	0.000
114	A	94	PHE	0	-0.069	-0.016	42.628	0.000	0.000	0.000	0.000	0.000	0.000
115	A	95	HIS	0	0.093	0.023	44.142	0.003	0.003	0.000	0.000	0.000	0.000
116	A	96	PRO	0	0.003	0.029	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	97	SER	0	0.038	0.011	42.494	0.000	0.000	0.000	0.000	0.000	0.000
118	A	98	VAL	0	-0.081	-0.037	39.514	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	99	ASN	0	0.019	0.003	36.582	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	100	LEU	0	0.061	0.028	31.348	0.001	0.001	0.000	0.000	0.000	0.000
121	A	101	SER	0	0.046	0.016	32.209	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	102	ILE	0	-0.006	-0.008	32.856	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	103	VAL	0	-0.061	-0.032	34.089	0.000	0.000	0.000	0.000	0.000	0.000
124	A	104	LYS	1	0.856	0.943	26.199	0.098	0.098	0.000	0.000	0.000	0.000
125	A	105	PHE	0	0.041	0.033	30.092	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	106	LEU	0	-0.066	-0.034	31.356	0.001	0.001	0.000	0.000	0.000	0.000
127	A	107	GLY	0	-0.011	-0.030	31.727	0.003	0.003	0.000	0.000	0.000	0.000
128	A	108	PHE	0	0.014	0.007	22.722	0.003	0.003	0.000	0.000	0.000	0.000
129	A	109	GLU	-1	-0.847	-0.935	28.252	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	110	GLN	0	-0.085	-0.049	30.042	0.006	0.006	0.000	0.000	0.000	0.000
131	A	111	ILE	0	0.017	0.030	25.391	0.007	0.007	0.000	0.000	0.000	0.000
132	A	112	PHE	0	0.082	0.039	22.922	0.008	0.008	0.000	0.000	0.000	0.000
133	A	113	LYS	1	0.912	0.977	27.462	0.051	0.051	0.000	0.000	0.000	0.000
134	A	114	ASN	0	-0.051	-0.050	31.013	0.003	0.003	0.000	0.000	0.000	0.000
135	A	115	SER	0	-0.036	-0.019	25.459	0.011	0.011	0.000	0.000	0.000	0.000
136	A	116	LEU	0	-0.020	-0.014	27.892	0.006	0.006	0.000	0.000	0.000	0.000
137	A	117	THR	0	-0.068	-0.032	30.062	0.005	0.005	0.000	0.000	0.000	0.000
138	A	118	GLY	0	0.013	0.011	30.692	0.003	0.003	0.000	0.000	0.000	0.000
139	A	119	LEU	0	-0.033	-0.017	31.744	0.007	0.007	0.000	0.000	0.000	0.000
140	A	120	SER	0	-0.007	-0.008	31.174	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	121	MET	0	-0.113	-0.052	31.577	0.002	0.002	0.000	0.000	0.000	0.000
142	A	122	GLY	0	0.101	0.070	29.287	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	123	GLY	0	-0.019	-0.019	29.287	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	124	GLY	0	0.041	0.001	30.434	0.001	0.001	0.000	0.000	0.000	0.000
145	A	125	LYS	1	0.821	0.946	32.647	0.040	0.040	0.000	0.000	0.000	0.000
146	A	126	GLY	0	0.011	0.000	35.269	0.001	0.001	0.000	0.000	0.000	0.000
147	A	127	GLY	0	-0.004	-0.004	37.999	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	128	SER	0	-0.032	-0.038	41.203	0.002	0.002	0.000	0.000	0.000	0.000
149	A	129	ASP	-1	-0.817	-0.868	43.245	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	130	PHE	0	0.034	-0.005	44.650	0.000	0.000	0.000	0.000	0.000	0.000
151	A	131	ASP	-1	-0.788	-0.909	47.851	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	132	PRO	0	0.025	0.015	49.509	0.001	0.001	0.000	0.000	0.000	0.000
153	A	133	LYS	1	0.848	0.929	49.571	0.032	0.032	0.000	0.000	0.000	0.000
154	A	134	GLY	0	-0.011	-0.009	54.752	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	135	LYS	1	0.810	0.915	53.705	0.024	0.024	0.000	0.000	0.000	0.000
156	A	136	SER	0	-0.025	-0.040	57.421	0.000	0.000	0.000	0.000	0.000	0.000
157	A	137	ASP	-1	-0.786	-0.879	57.946	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	138	ASN	0	0.025	-0.001	57.802	0.001	0.001	0.000	0.000	0.000	0.000
159	A	139	GLU	-1	-0.798	-0.891	56.441	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	140	ILE	0	0.003	0.004	52.492	0.000	0.000	0.000	0.000	0.000	0.000
161	A	141	LEU	0	-0.006	0.022	53.041	0.000	0.000	0.000	0.000	0.000	0.000
162	A	142	LYS	1	0.820	0.910	53.809	0.012	0.012	0.000	0.000	0.000	0.000
163	A	143	PHE	0	-0.011	-0.011	46.433	0.000	0.000	0.000	0.000	0.000	0.000
164	A	144	CYS	0	-0.013	-0.001	49.319	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	145	GLN	0	-0.019	-0.024	49.221	0.001	0.001	0.000	0.000	0.000	0.000
166	A	146	ALA	0	0.019	0.009	50.119	0.001	0.001	0.000	0.000	0.000	0.000
167	A	147	PHE	0	-0.035	-0.028	41.947	0.000	0.000	0.000	0.000	0.000	0.000
168	A	148	MET	0	0.018	0.011	44.459	0.000	0.000	0.000	0.000	0.000	0.000
169	A	149	ASN	0	0.030	0.023	46.132	0.002	0.002	0.000	0.000	0.000	0.000
170	A	150	GLU	-1	-0.837	-0.887	41.412	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	151	LEU	0	-0.009	-0.013	39.294	0.001	0.001	0.000	0.000	0.000	0.000
172	A	152	TYR	0	0.029	-0.001	41.296	0.001	0.001	0.000	0.000	0.000	0.000
173	A	153	ARG	1	0.794	0.893	39.819	0.005	0.005	0.000	0.000	0.000	0.000
174	A	154	HIS	0	-0.037	-0.017	36.714	0.002	0.002	0.000	0.000	0.000	0.000
175	A	155	ILE	0	-0.044	-0.013	36.886	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	156	GLY	0	0.021	0.007	39.088	0.002	0.002	0.000	0.000	0.000	0.000
177	A	157	PRO	0	-0.057	-0.018	38.835	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	158	CYS	0	0.014	0.003	36.482	0.000	0.000	0.000	0.000	0.000	0.000
179	A	159	THR	0	-0.018	0.001	34.373	0.003	0.003	0.000	0.000	0.000	0.000
180	A	160	ASP	-1	-0.735	-0.826	34.370	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	161	VAL	0	0.033	0.023	36.570	0.001	0.001	0.000	0.000	0.000	0.000
182	A	162	PRO	0	0.001	0.004	39.026	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	163	ALA	0	0.027	0.001	40.155	0.002	0.002	0.000	0.000	0.000	0.000
184	A	164	GLY	0	0.050	0.014	42.287	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	165	ASP	-1	-0.808	-0.884	40.742	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	166	ILE	0	-0.010	-0.003	43.438	0.002	0.002	0.000	0.000	0.000	0.000
187	A	167	GLY	0	0.033	0.014	45.337	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	168	VAL	0	-0.056	-0.012	45.017	0.002	0.002	0.000	0.000	0.000	0.000
189	A	169	GLY	0	0.114	0.045	47.120	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	170	GLY	0	-0.019	-0.039	49.799	0.001	0.001	0.000	0.000	0.000	0.000
191	A	171	ARG	1	0.835	0.921	51.494	0.017	0.017	0.000	0.000	0.000	0.000
192	A	172	GLU	-1	-0.736	-0.859	49.308	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	173	ILE	0	-0.009	0.001	46.541	0.001	0.001	0.000	0.000	0.000	0.000
194	A	174	GLY	0	-0.002	-0.009	49.009	0.002	0.002	0.000	0.000	0.000	0.000
195	A	175	TYR	0	-0.077	-0.074	52.330	0.002	0.002	0.000	0.000	0.000	0.000
196	A	176	LEU	0	-0.021	0.004	45.783	0.001	0.001	0.000	0.000	0.000	0.000
197	A	177	TYR	0	-0.024	-0.035	47.858	0.002	0.002	0.000	0.000	0.000	0.000
198	A	178	GLY	0	-0.007	0.000	49.633	0.002	0.002	0.000	0.000	0.000	0.000
199	A	179	GLN	0	-0.017	-0.015	50.166	0.001	0.001	0.000	0.000	0.000	0.000
200	A	180	TYR	0	0.015	-0.001	44.090	0.001	0.001	0.000	0.000	0.000	0.000
201	A	181	LYS	1	0.938	0.977	48.641	0.001	0.001	0.000	0.000	0.000	0.000
202	A	182	LYS	1	0.891	0.956	51.012	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	183	ILE	0	-0.034	-0.017	48.487	0.001	0.001	0.000	0.000	0.000	0.000
204	A	184	VAL	0	0.002	0.005	45.691	0.001	0.001	0.000	0.000	0.000	0.000
205	A	185	ASN	0	-0.054	-0.010	48.765	0.001	0.001	0.000	0.000	0.000	0.000
206	A	186	SER	0	0.025	0.012	47.834	0.001	0.001	0.000	0.000	0.000	0.000
207	A	187	PHE	0	-0.008	0.001	49.554	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	188	ASN	0	0.028	0.013	45.534	0.000	0.000	0.000	0.000	0.000	0.000
209	A	189	GLY	0	0.092	0.039	44.660	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	190	THR	0	-0.004	-0.014	41.935	0.000	0.000	0.000	0.000	0.000	0.000
211	A	191	LEU	0	0.002	0.017	41.971	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	192	THR	0	-0.015	0.018	41.226	0.001	0.001	0.000	0.000	0.000	0.000
213	A	193	GLY	0	-0.010	-0.030	44.193	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	194	LYS	1	0.763	0.878	46.328	0.002	0.002	0.000	0.000	0.000	0.000
215	A	196	ASN	0	0.051	0.026	49.768	0.001	0.001	0.000	0.000	0.000	0.000
216	A	197	VAL	0	0.037	0.024	52.288	0.001	0.001	0.000	0.000	0.000	0.000
217	A	198	LYS	1	0.895	0.950	53.742	0.006	0.006	0.000	0.000	0.000	0.000
218	A	199	TRP	0	-0.008	-0.007	50.912	0.001	0.001	0.000	0.000	0.000	0.000
219	A	200	GLY	0	0.077	0.030	50.036	0.000	0.000	0.000	0.000	0.000	0.000
220	A	201	GLY	0	-0.006	0.004	48.907	0.000	0.000	0.000	0.000	0.000	0.000
221	A	202	SER	0	0.039	0.017	47.299	0.002	0.002	0.000	0.000	0.000	0.000
222	A	203	ASN	0	-0.050	-0.029	49.318	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	204	LEU	0	0.009	0.003	47.940	0.000	0.000	0.000	0.000	0.000	0.000
224	A	205	ARG	1	0.866	0.941	47.035	0.012	0.012	0.000	0.000	0.000	0.000
225	A	206	VAL	0	-0.034	-0.016	47.202	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	207	GLU	-1	-0.719	-0.849	48.628	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	208	ALA	0	-0.013	0.011	43.542	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	209	THR	0	-0.038	-0.028	41.492	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	210	GLY	0	0.089	0.047	43.207	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	211	TYR	0	-0.026	-0.029	45.314	0.000	0.000	0.000	0.000	0.000	0.000
231	A	212	GLY	0	0.036	0.012	41.656	0.000	0.000	0.000	0.000	0.000	0.000
232	A	213	LEU	0	-0.001	0.032	41.091	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	214	VAL	0	-0.001	-0.002	42.103	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	215	TYR	0	-0.079	-0.092	42.481	0.000	0.000	0.000	0.000	0.000	0.000
235	A	216	PHE	0	0.012	0.013	34.344	0.000	0.000	0.000	0.000	0.000	0.000
236	A	217	VAL	0	0.053	0.020	39.743	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	218	LEU	0	-0.068	-0.022	41.531	0.000	0.000	0.000	0.000	0.000	0.000
238	A	219	GLU	-1	-0.829	-0.908	38.865	-0.017	-0.017	0.000	0.000	0.000	0.000
239	A	220	VAL	0	0.015	0.001	37.186	0.000	0.000	0.000	0.000	0.000	0.000
240	A	221	LEU	0	-0.007	-0.005	39.337	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	222	LYS	1	0.931	0.970	41.979	0.018	0.018	0.000	0.000	0.000	0.000
242	A	223	SER	0	-0.079	-0.023	37.650	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	224	LEU	0	-0.012	-0.018	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	225	ASN	0	-0.082	-0.033	41.310	0.002	0.002	0.000	0.000	0.000	0.000
245	A	226	ILE	0	-0.005	0.003	43.584	0.000	0.000	0.000	0.000	0.000	0.000
246	A	227	PRO	0	0.009	-0.009	46.341	0.000	0.000	0.000	0.000	0.000	0.000
247	A	228	VAL	0	0.035	0.026	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	229	GLU	-1	-0.824	-0.893	49.002	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	230	LYS	1	0.800	0.883	51.611	0.020	0.020	0.000	0.000	0.000	0.000
250	A	231	GLN	0	-0.001	-0.001	47.947	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	232	THR	0	-0.019	-0.015	51.322	0.002	0.002	0.000	0.000	0.000	0.000
252	A	233	ALA	0	0.032	0.003	49.414	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	234	VAL	0	-0.015	0.012	49.915	0.002	0.002	0.000	0.000	0.000	0.000
254	A	235	VAL	0	-0.001	-0.018	48.367	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	236	SER	0	-0.005	-0.012	47.261	0.002	0.002	0.000	0.000	0.000	0.000
256	A	237	GLY	0	0.007	-0.011	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	238	SER	0	0.034	-0.018	50.575	0.002	0.002	0.000	0.000	0.000	0.000
258	A	239	GLY	0	0.028	0.037	49.556	0.001	0.001	0.000	0.000	0.000	0.000
259	A	240	ASN	0	-0.025	-0.030	48.350	0.000	0.000	0.000	0.000	0.000	0.000
260	A	241	VAL	0	-0.023	-0.012	43.631	0.001	0.001	0.000	0.000	0.000	0.000
261	A	242	ALA	0	0.045	0.025	46.869	0.000	0.000	0.000	0.000	0.000	0.000
262	A	243	LEU	0	0.011	0.016	49.345	0.001	0.001	0.000	0.000	0.000	0.000
263	A	244	TYR	0	0.021	0.007	49.546	0.002	0.002	0.000	0.000	0.000	0.000
264	A	245	CYS	0	-0.043	0.003	46.664	0.001	0.001	0.000	0.000	0.000	0.000
265	A	246	VAL	0	0.044	0.005	48.662	0.000	0.000	0.000	0.000	0.000	0.000
266	A	247	GLN	0	0.005	0.016	52.060	0.001	0.001	0.000	0.000	0.000	0.000
267	A	248	LYS	1	0.881	0.951	48.272	0.015	0.015	0.000	0.000	0.000	0.000
268	A	249	LEU	0	-0.011	-0.009	47.855	0.000	0.000	0.000	0.000	0.000	0.000
269	A	250	LEU	0	0.028	0.017	51.147	0.000	0.000	0.000	0.000	0.000	0.000
270	A	251	HIS	0	-0.026	0.007	53.068	0.000	0.000	0.000	0.000	0.000	0.000
271	A	252	LEU	0	-0.043	-0.018	48.478	0.001	0.001	0.000	0.000	0.000	0.000
272	A	253	ASN	0	-0.063	-0.046	52.838	0.000	0.000	0.000	0.000	0.000	0.000
273	A	254	VAL	0	-0.024	0.000	49.910	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	255	LYS	1	0.961	0.995	53.339	0.025	0.025	0.000	0.000	0.000	0.000
275	A	256	VAL	0	-0.017	-0.011	52.233	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	257	LEU	0	0.000	0.007	54.667	0.001	0.001	0.000	0.000	0.000	0.000
277	A	258	THR	0	-0.034	-0.011	53.080	0.000	0.000	0.000	0.000	0.000	0.000
278	A	259	LEU	0	0.077	0.043	52.567	0.000	0.000	0.000	0.000	0.000	0.000
279	A	260	SER	0	-0.001	-0.010	51.599	0.000	0.000	0.000	0.000	0.000	0.000
280	A	261	ASP	-1	-0.807	-0.904	53.771	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	262	SER	0	-0.062	-0.021	53.015	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	263	ASN	0	0.022	0.005	53.981	0.001	0.001	0.000	0.000	0.000	0.000
283	A	264	GLY	0	0.046	0.013	56.597	0.000	0.000	0.000	0.000	0.000	0.000
284	A	265	TYR	0	-0.001	0.005	54.779	0.000	0.000	0.000	0.000	0.000	0.000
285	A	266	VAL	0	-0.006	0.004	56.702	0.000	0.000	0.000	0.000	0.000	0.000
286	A	267	TYR	0	0.032	-0.002	57.765	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	268	GLU	-1	-0.697	-0.789	59.328	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	269	PRO	0	-0.046	-0.030	60.084	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	270	ASN	0	-0.006	-0.007	61.144	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	271	GLY	0	0.036	0.010	59.136	0.000	0.000	0.000	0.000	0.000	0.000
291	A	272	PHE	0	-0.061	-0.011	56.089	0.001	0.001	0.000	0.000	0.000	0.000
292	A	273	THR	0	0.002	-0.002	59.820	0.000	0.000	0.000	0.000	0.000	0.000
293	A	274	HIS	0	-0.015	-0.004	57.613	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	275	GLU	-1	-0.821	-0.934	60.873	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	276	ASN	0	0.027	0.025	61.649	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	277	LEU	0	-0.045	-0.032	55.177	0.000	0.000	0.000	0.000	0.000	0.000
297	A	278	GLU	-1	-0.818	-0.933	58.956	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	279	PHE	0	0.014	0.001	61.010	0.000	0.000	0.000	0.000	0.000	0.000
299	A	280	LEU	0	-0.033	-0.030	58.272	0.000	0.000	0.000	0.000	0.000	0.000
300	A	281	ILE	0	0.028	0.038	54.878	0.000	0.000	0.000	0.000	0.000	0.000
301	A	282	ASP	-1	-0.959	-0.968	58.076	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	283	LEU	0	-0.006	-0.009	60.808	0.001	0.001	0.000	0.000	0.000	0.000
303	A	284	LYN	0	-0.119	-0.044	59.642	0.000	0.000	0.000	0.000	0.000	0.000
304	A	285	GLU	-1	-0.835	-0.879	52.820	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	286	GLU	-1	-0.873	-0.936	57.610	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	287	LYS	1	0.833	0.921	59.672	0.018	0.018	0.000	0.000	0.000	0.000
307	A	288	LYS	1	0.750	0.841	56.982	0.017	0.017	0.000	0.000	0.000	0.000
308	A	289	GLY	0	-0.029	-0.010	59.849	0.000	0.000	0.000	0.000	0.000	0.000
309	A	290	ARG	1	0.868	0.910	58.231	0.023	0.023	0.000	0.000	0.000	0.000
310	A	291	ILE	0	0.033	0.013	56.417	0.001	0.001	0.000	0.000	0.000	0.000
311	A	292	LYS	1	0.867	0.957	59.851	0.025	0.025	0.000	0.000	0.000	0.000
312	A	293	GLU	-1	-0.764	-0.882	62.991	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	294	TYR	0	0.050	-0.009	61.943	0.001	0.001	0.000	0.000	0.000	0.000
314	A	295	LEU	0	-0.082	-0.052	64.086	0.001	0.001	0.000	0.000	0.000	0.000
315	A	296	ASN	0	-0.100	-0.042	66.932	0.000	0.000	0.000	0.000	0.000	0.000
316	A	297	HIS	1	0.855	0.936	65.959	0.016	0.016	0.000	0.000	0.000	0.000
317	A	298	SER	0	0.021	-0.018	64.828	0.001	0.001	0.000	0.000	0.000	0.000
318	A	299	SER	0	-0.038	-0.003	67.050	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	300	THR	0	-0.070	-0.035	65.699	0.000	0.000	0.000	0.000	0.000	0.000
320	A	301	ALA	0	-0.032	-0.005	63.193	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	302	LYS	1	0.945	0.961	62.853	0.023	0.023	0.000	0.000	0.000	0.000
322	A	303	TYR	0	-0.022	-0.026	59.589	0.000	0.000	0.000	0.000	0.000	0.000
323	A	304	PHE	0	-0.004	0.004	59.042	0.001	0.001	0.000	0.000	0.000	0.000
324	A	305	PRO	0	-0.048	-0.036	59.120	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	306	ASN	0	-0.020	-0.008	56.823	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	307	GLU	-1	-0.842	-0.918	55.161	-0.033	-0.033	0.000	0.000	0.000	0.000
327	A	308	LYS	1	0.801	0.907	46.839	0.051	0.051	0.000	0.000	0.000	0.000
328	A	309	PRO	0	0.031	-0.007	51.206	0.000	0.000	0.000	0.000	0.000	0.000
329	A	310	TRP	0	-0.137	-0.066	46.863	0.000	0.000	0.000	0.000	0.000	0.000
330	A	311	GLY	0	0.009	0.028	50.076	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	312	VAL	0	-0.019	-0.011	52.802	0.000	0.000	0.000	0.000	0.000	0.000
332	A	313	PRO	0	0.041	0.022	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	314	CYS	0	-0.104	-0.051	49.203	0.001	0.001	0.000	0.000	0.000	0.000
334	A	315	THR	0	0.044	0.032	47.988	0.000	0.000	0.000	0.000	0.000	0.000
335	A	316	LEU	0	-0.019	-0.012	44.744	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	317	ALA	0	0.038	0.035	45.076	0.002	0.002	0.000	0.000	0.000	0.000
337	A	318	PHE	0	0.034	-0.013	43.948	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	319	PRO	0	0.052	0.028	42.417	0.002	0.002	0.000	0.000	0.000	0.000
339	A	320	CYS	0	-0.067	-0.040	43.249	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	321	ALA	0	0.009	0.015	45.290	0.002	0.002	0.000	0.000	0.000	0.000
341	A	322	THR	0	-0.049	-0.036	44.448	0.000	0.000	0.000	0.000	0.000	0.000
342	A	323	GLN	0	0.031	0.001	37.373	0.002	0.002	0.000	0.000	0.000	0.000
343	A	324	ASN	0	-0.030	-0.023	38.753	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	325	ASP	-1	-0.783	-0.858	41.475	-0.043	-0.043	0.000	0.000	0.000	0.000
345	A	326	VAL	0	0.012	-0.017	42.439	0.002	0.002	0.000	0.000	0.000	0.000
346	A	327	ASP	-1	-0.800	-0.916	42.179	-0.059	-0.059	0.000	0.000	0.000	0.000
347	A	328	LEU	0	0.066	0.022	41.036	0.000	0.000	0.000	0.000	0.000	0.000
348	A	329	ASP	-1	-0.761	-0.889	43.340	-0.057	-0.057	0.000	0.000	0.000	0.000
349	A	330	GLN	0	-0.010	0.012	46.229	0.003	0.003	0.000	0.000	0.000	0.000
350	A	331	ALA	0	0.023	0.016	42.142	0.002	0.002	0.000	0.000	0.000	0.000
351	A	332	LYS	1	0.825	0.899	44.264	0.060	0.060	0.000	0.000	0.000	0.000
352	A	333	LEU	0	-0.081	-0.036	46.346	0.002	0.002	0.000	0.000	0.000	0.000
353	A	334	LEU	0	0.066	0.030	45.513	0.001	0.001	0.000	0.000	0.000	0.000
354	A	335	GLN	0	0.007	0.013	43.473	0.001	0.001	0.000	0.000	0.000	0.000
355	A	336	LYS	1	0.889	0.951	45.839	0.045	0.045	0.000	0.000	0.000	0.000
356	A	337	ASN	0	-0.094	-0.068	48.993	0.004	0.004	0.000	0.000	0.000	0.000
357	A	338	GLY	0	0.041	0.040	48.111	0.002	0.002	0.000	0.000	0.000	0.000
358	A	339	CYS	0	-0.047	-0.015	45.549	0.001	0.001	0.000	0.000	0.000	0.000
359	A	340	ILE	0	0.035	0.015	43.436	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	341	LEU	0	-0.053	-0.029	40.277	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	342	VAL	0	0.020	0.016	39.640	0.003	0.003	0.000	0.000	0.000	0.000
362	A	343	GLY	0	0.062	0.011	39.634	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	344	GLU	-1	-0.849	-0.923	35.803	-0.067	-0.067	0.000	0.000	0.000	0.000
364	A	345	GLY	0	0.058	-0.015	39.996	0.002	0.002	0.000	0.000	0.000	0.000
365	A	346	ALA	0	-0.068	-0.024	41.441	0.003	0.003	0.000	0.000	0.000	0.000
366	A	347	ASN	0	-0.064	-0.037	36.738	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	348	MET	0	0.066	0.043	35.282	0.001	0.001	0.000	0.000	0.000	0.000
368	A	349	PRO	0	0.009	0.016	37.269	0.000	0.000	0.000	0.000	0.000	0.000
369	A	350	SER	0	0.004	-0.001	37.907	0.003	0.003	0.000	0.000	0.000	0.000
370	A	351	THR	0	0.019	0.010	37.511	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	352	VAL	0	0.043	0.013	32.538	0.000	0.000	0.000	0.000	0.000	0.000
372	A	353	ASP	-1	-0.895	-0.942	35.031	-0.091	-0.091	0.000	0.000	0.000	0.000
373	A	354	ALA	0	-0.007	0.000	37.528	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	355	ILE	0	-0.002	0.016	32.987	0.002	0.002	0.000	0.000	0.000	0.000
375	A	356	ASN	0	0.046	0.022	32.684	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	357	LEU	0	0.000	-0.006	35.284	0.001	0.001	0.000	0.000	0.000	0.000
377	A	358	PHE	0	0.019	-0.012	37.890	0.002	0.002	0.000	0.000	0.000	0.000
378	A	359	LYS	1	0.823	0.905	29.649	0.111	0.111	0.000	0.000	0.000	0.000
379	A	360	SER	0	-0.068	-0.016	35.044	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	361	ASN	0	-0.102	-0.061	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	363	ASN	0	-0.036	-0.015	36.746	0.001	0.001	0.000	0.000	0.000	0.000
382	A	364	ILE	0	-0.035	0.008	38.272	0.004	0.004	0.000	0.000	0.000	0.000
383	A	365	ILE	0	0.021	0.001	36.945	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	366	TYR	0	0.013	0.008	34.011	0.003	0.003	0.000	0.000	0.000	0.000
385	A	367	CYS	0	-0.066	-0.033	34.748	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	368	PRO	0	0.018	0.023	31.568	0.001	0.001	0.000	0.000	0.000	0.000
387	A	369	SER	0	0.052	0.034	33.950	0.004	0.004	0.000	0.000	0.000	0.000
388	A	370	LYS	1	0.807	0.888	27.957	0.102	0.102	0.000	0.000	0.000	0.000
389	A	371	ALA	0	0.021	0.009	32.694	0.005	0.005	0.000	0.000	0.000	0.000
390	A	372	ALA	0	0.040	0.036	34.326	0.005	0.005	0.000	0.000	0.000	0.000
391	A	373	ASN	0	0.050	0.037	36.893	0.002	0.002	0.000	0.000	0.000	0.000
392	A	374	ALA	0	-0.018	-0.025	35.130	0.002	0.002	0.000	0.000	0.000	0.000
393	A	375	GLY	0	0.073	0.026	37.037	0.003	0.003	0.000	0.000	0.000	0.000
394	A	376	GLY	0	-0.004	0.007	40.209	0.003	0.003	0.000	0.000	0.000	0.000
395	A	377	VAL	0	-0.031	-0.030	35.243	0.002	0.002	0.000	0.000	0.000	0.000
396	A	378	ALA	0	0.013	0.011	37.959	0.004	0.004	0.000	0.000	0.000	0.000
397	A	379	ILE	0	0.021	-0.003	38.849	0.003	0.003	0.000	0.000	0.000	0.000
398	A	380	SER	0	-0.026	-0.001	39.158	0.002	0.002	0.000	0.000	0.000	0.000
399	A	381	GLY	0	0.094	0.012	38.262	0.002	0.002	0.000	0.000	0.000	0.000
400	A	382	LEU	0	0.007	0.016	39.238	0.004	0.004	0.000	0.000	0.000	0.000
401	A	383	GLU	-1	-0.790	-0.855	42.050	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	384	MET	0	0.005	0.013	36.706	0.002	0.002	0.000	0.000	0.000	0.000
403	A	385	SER	0	0.002	0.008	40.779	0.003	0.003	0.000	0.000	0.000	0.000
404	A	386	GLN	0	-0.004	-0.024	42.186	0.002	0.002	0.000	0.000	0.000	0.000
405	A	387	ASN	0	-0.043	-0.029	45.012	0.000	0.000	0.000	0.000	0.000	0.000
406	A	388	PHE	0	-0.022	-0.015	38.872	0.001	0.001	0.000	0.000	0.000	0.000
407	A	389	GLN	0	-0.022	-0.004	42.489	0.001	0.001	0.000	0.000	0.000	0.000
408	A	390	PHE	0	-0.053	-0.011	46.449	0.000	0.000	0.000	0.000	0.000	0.000
409	A	391	SER	0	-0.001	-0.012	48.608	0.000	0.000	0.000	0.000	0.000	0.000
410	A	392	HIS	0	-0.019	-0.018	50.037	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	393	TRP	0	0.007	-0.001	42.882	0.000	0.000	0.000	0.000	0.000	0.000
412	A	394	THR	0	0.042	0.011	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	395	ARG	1	0.859	0.902	50.762	0.010	0.010	0.000	0.000	0.000	0.000
414	A	396	GLU	-1	-0.809	-0.914	50.504	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	397	THR	0	-0.013	-0.003	47.247	0.000	0.000	0.000	0.000	0.000	0.000
416	A	398	VAL	0	-0.009	-0.008	45.659	0.000	0.000	0.000	0.000	0.000	0.000
417	A	399	ASP	-1	-0.710	-0.834	45.189	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	400	GLU	-1	-0.870	-0.906	45.365	-0.007	-0.007	0.000	0.000	0.000	0.000
419	A	401	LYS	1	0.900	0.964	42.029	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	402	LEU	0	-0.043	-0.007	41.024	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	403	LYS	1	0.777	0.859	40.873	0.007	0.007	0.000	0.000	0.000	0.000
422	A	404	GLU	-1	-0.927	-0.948	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	405	ILE	0	0.036	0.019	35.752	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	406	MET	0	-0.054	-0.012	36.044	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	407	ARG	1	0.912	0.959	36.714	0.009	0.009	0.000	0.000	0.000	0.000
426	A	408	ASN	0	-0.018	-0.020	33.116	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	409	ILE	0	-0.039	-0.011	32.199	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	410	PHE	0	-0.015	-0.012	31.995	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	411	ILE	0	0.019	0.016	30.689	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	412	ALA	0	0.063	0.045	27.657	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	413	CYS	0	-0.061	-0.016	27.508	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	414	SER	0	0.004	0.004	28.228	-0.009	-0.009	0.000	0.000	0.000	0.000
433	A	415	GLU	-1	-0.948	-0.971	26.679	-0.027	-0.027	0.000	0.000	0.000	0.000
434	A	416	ASN	0	-0.007	-0.028	22.833	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	417	ALA	0	0.035	0.023	24.053	-0.013	-0.013	0.000	0.000	0.000	0.000
436	A	417	LEU	0	-0.028	-0.002	25.501	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	418	LYS	1	0.930	0.961	18.749	0.053	0.053	0.000	0.000	0.000	0.000
438	A	419	TYR	0	-0.020	-0.026	17.003	0.004	0.004	0.000	0.000	0.000	0.000
439	A	420	THR	0	0.010	-0.005	21.632	-0.014	-0.014	0.000	0.000	0.000	0.000
440	A	421	LYS	1	0.863	0.945	21.664	0.124	0.124	0.000	0.000	0.000	0.000
441	A	422	ASN	0	0.078	0.034	26.745	0.003	0.003	0.000	0.000	0.000	0.000
442	A	423	LYS	1	0.895	0.974	28.684	0.052	0.052	0.000	0.000	0.000	0.000
443	A	424	TYR	0	-0.014	-0.045	30.481	0.006	0.006	0.000	0.000	0.000	0.000
444	A	425	ASP	-1	-0.800	-0.870	28.123	-0.111	-0.111	0.000	0.000	0.000	0.000
445	A	426	LEU	0	0.008	-0.033	28.997	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	427	GLN	0	-0.011	-0.001	29.105	0.005	0.005	0.000	0.000	0.000	0.000
447	A	428	ALA	0	0.036	0.027	24.863	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	429	GLY	0	0.000	-0.002	25.195	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	430	ALA	0	0.001	-0.017	26.146	0.004	0.004	0.000	0.000	0.000	0.000
450	A	431	ASN	0	0.037	0.005	23.970	0.015	0.015	0.000	0.000	0.000	0.000
451	A	432	ILE	0	0.028	0.003	20.265	0.000	0.000	0.000	0.000	0.000	0.000
452	A	433	ALA	0	-0.002	0.006	21.757	0.005	0.005	0.000	0.000	0.000	0.000
453	A	434	GLY	0	-0.012	-0.010	24.369	0.011	0.011	0.000	0.000	0.000	0.000
454	A	435	PHE	0	0.015	-0.005	16.759	0.011	0.011	0.000	0.000	0.000	0.000
455	A	436	LEU	0	-0.017	0.008	17.245	0.002	0.002	0.000	0.000	0.000	0.000
456	A	437	LYS	1	0.968	1.009	20.057	0.015	0.015	0.000	0.000	0.000	0.000
457	A	438	VAL	0	-0.021	0.003	21.731	0.015	0.015	0.000	0.000	0.000	0.000
458	A	439	ALA	0	0.024	0.005	16.716	0.013	0.013	0.000	0.000	0.000	0.000
459	A	440	GLU	-1	-0.931	-0.967	16.746	0.022	0.022	0.000	0.000	0.000	0.000
460	A	441	SER	0	0.041	0.001	18.011	0.028	0.028	0.000	0.000	0.000	0.000
461	A	442	TYR	0	-0.025	-0.011	16.353	0.016	0.016	0.000	0.000	0.000	0.000
462	A	443	ILE	0	-0.048	-0.025	13.224	0.020	0.020	0.000	0.000	0.000	0.000
463	A	444	GLU	-1	-0.983	-0.998	16.640	0.157	0.157	0.000	0.000	0.000	0.000
464	A	445	GLN	0	-0.057	-0.036	19.031	0.007	0.007	0.000	0.000	0.000	0.000
465	A	446	GLY	0	-0.030	0.007	17.658	0.009	0.009	0.000	0.000	0.000	0.000
466	A	447	CYS	0	-0.075	-0.058	15.775	-0.029	-0.029	0.000	0.000	0.000	0.000
467	A	448	PHE	0	0.008	0.025	17.581	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-22:LEU)