FMO DATABASE

FMODB ID: R9MQ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9060640.417806
FMO2-HF: Nuclear repulsion	8876607.168165
FMO2-HF: Total energy	-184033.24964
FMO2-MP2: Total energy	-184569.240238

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.
-5.141	-0.048999999999999	0.864	-2.358	-3.596	-0.002

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 : 0.053 / q_NPA : 0.017

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	-0.758	-0.884	3.840	0.345	2.649	-0.025	-1.293	-0.986	0.002
4	A	-19	LYS	1	0.948	0.957	6.670	-0.050	-0.050	0.000	0.000	0.000	0.000
5	A	-18	THR	0	-0.026	-0.003	9.499	0.000	0.000	0.000	0.000	0.000	0.000
6	A	-17	GLY	0	-0.048	-0.015	6.288	0.015	0.015	0.000	0.000	0.000	0.000
7	A	-16	ARG	1	0.885	0.947	7.074	-0.351	-0.351	0.000	0.000	0.000	0.000
8	A	-15	PHE	0	0.016	0.013	7.552	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	-14	VAL	0	-0.009	-0.019	2.252	-0.436	0.212	0.745	-0.338	-1.055	-0.001
10	A	-13	VAL	0	-0.065	-0.018	2.721	-0.382	0.702	0.101	-0.350	-0.834	0.000
11	A	-12	LEU	0	0.047	-0.001	3.358	-2.335	-1.482	0.045	-0.367	-0.531	-0.003
12	A	-11	ASP	-1	-0.890	-0.923	4.660	-2.495	-2.307	-0.001	-0.010	-0.177	0.000
13	A	-10	LYS	1	0.851	0.924	5.300	0.743	0.758	-0.001	0.000	-0.013	0.000
14	A	-9	ASN	0	-0.094	-0.046	7.399	0.238	0.238	0.000	0.000	0.000	0.000
15	A	-8	ALA	0	0.078	0.061	8.355	0.053	0.053	0.000	0.000	0.000	0.000
16	A	-7	SER	0	-0.048	-0.035	10.116	0.065	0.065	0.000	0.000	0.000	0.000
17	A	-6	ASN	0	0.049	0.005	10.652	0.095	0.095	0.000	0.000	0.000	0.000
18	A	-5	TYR	0	-0.030	-0.033	9.241	0.020	0.020	0.000	0.000	0.000	0.000
19	A	-4	GLU	-1	-0.805	-0.929	11.943	-0.461	-0.461	0.000	0.000	0.000	0.000
20	A	-3	SER	0	-0.015	-0.001	14.830	0.044	0.044	0.000	0.000	0.000	0.000
21	A	-2	LEU	0	-0.044	-0.013	8.913	0.031	0.031	0.000	0.000	0.000	0.000
22	A	-1	VAL	0	0.015	0.011	11.926	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	1	ASP	-1	-0.785	-0.894	13.402	-0.338	-0.338	0.000	0.000	0.000	0.000
24	A	2	GLN	0	-0.077	-0.035	14.250	0.054	0.054	0.000	0.000	0.000	0.000
25	A	3	GLU	-1	-0.835	-0.932	10.697	-0.730	-0.730	0.000	0.000	0.000	0.000
26	A	4	MET	0	-0.049	-0.002	13.512	0.057	0.057	0.000	0.000	0.000	0.000
27	A	5	ASN	0	-0.031	-0.005	16.282	0.061	0.061	0.000	0.000	0.000	0.000
28	A	6	ASN	0	-0.033	-0.041	13.152	0.113	0.113	0.000	0.000	0.000	0.000
29	A	7	VAL	0	-0.073	-0.034	14.175	0.044	0.044	0.000	0.000	0.000	0.000
30	A	8	TYR	0	0.003	-0.004	16.577	0.050	0.050	0.000	0.000	0.000	0.000
31	A	9	GLU	-1	-0.898	-0.933	18.581	-0.230	-0.230	0.000	0.000	0.000	0.000
32	A	10	ARG	1	0.838	0.922	12.344	0.475	0.475	0.000	0.000	0.000	0.000
33	A	11	VAL	0	0.058	0.038	19.214	0.026	0.026	0.000	0.000	0.000	0.000
34	A	12	MET	0	-0.002	-0.002	21.328	0.021	0.021	0.000	0.000	0.000	0.000
35	A	13	LYS	1	0.889	0.920	21.050	0.217	0.217	0.000	0.000	0.000	0.000
36	A	14	LEU	0	0.006	0.025	21.081	0.012	0.012	0.000	0.000	0.000	0.000
37	A	15	ASP	-1	-0.915	-0.964	24.270	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	16	PRO	0	-0.017	-0.008	27.283	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	17	ASN	0	-0.035	-0.039	28.908	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	18	GLN	0	-0.010	0.019	28.822	0.004	0.004	0.000	0.000	0.000	0.000
41	A	19	VAL	0	0.036	0.011	30.458	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	20	GLU	-1	-0.881	-0.944	31.549	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	21	PHE	0	-0.040	-0.029	24.515	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	22	LEU	0	0.044	0.027	25.224	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	23	GLN	0	-0.009	0.002	26.952	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	24	ALA	0	0.044	0.020	28.591	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	25	PHE	0	-0.014	-0.010	19.240	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	26	HIS	0	0.034	0.022	23.657	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	27	GLU	-1	-0.955	-0.974	24.306	-0.149	-0.149	0.000	0.000	0.000	0.000
50	A	28	ILE	0	-0.015	-0.016	22.783	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	29	LEU	0	-0.058	-0.029	17.920	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	30	TYR	0	0.047	-0.009	20.228	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	31	SER	0	-0.074	-0.018	22.143	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	32	LEU	0	-0.029	-0.023	18.979	0.012	0.012	0.000	0.000	0.000	0.000
55	A	33	LYS	1	0.924	0.969	17.553	0.339	0.339	0.000	0.000	0.000	0.000
56	A	34	PRO	0	-0.033	-0.017	17.062	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	35	LEU	0	-0.014	-0.010	15.975	0.000	0.000	0.000	0.000	0.000	0.000
58	A	36	PHE	0	-0.008	-0.014	13.426	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	37	MET	0	-0.031	0.004	12.203	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	38	GLU	-1	-0.948	-0.955	12.260	-0.307	-0.307	0.000	0.000	0.000	0.000
61	A	39	GLU	-1	-0.901	-0.951	10.431	-0.165	-0.165	0.000	0.000	0.000	0.000
62	A	40	PRO	0	0.039	0.013	7.767	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	41	LYS	1	0.934	0.973	8.414	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	42	TYR	0	0.015	-0.021	9.354	0.096	0.096	0.000	0.000	0.000	0.000
65	A	45	LEU	0	0.021	0.036	10.847	0.055	0.055	0.000	0.000	0.000	0.000
66	A	46	PRO	0	0.017	0.000	8.880	0.083	0.083	0.000	0.000	0.000	0.000
67	A	47	ILE	0	0.008	0.011	11.849	0.080	0.080	0.000	0.000	0.000	0.000
68	A	48	ILE	0	-0.010	0.004	14.677	0.044	0.044	0.000	0.000	0.000	0.000
69	A	49	GLU	-1	-0.879	-0.953	14.267	-0.303	-0.303	0.000	0.000	0.000	0.000
70	A	50	THR	0	-0.022	0.010	14.795	0.037	0.037	0.000	0.000	0.000	0.000
71	A	51	LEU	0	-0.046	-0.029	17.358	0.027	0.027	0.000	0.000	0.000	0.000
72	A	52	SER	0	-0.067	-0.032	19.879	0.017	0.017	0.000	0.000	0.000	0.000
73	A	53	GLU	-1	-0.899	-0.937	21.229	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	54	PRO	0	-0.089	-0.054	22.861	0.011	0.011	0.000	0.000	0.000	0.000
75	A	55	GLU	-1	-0.745	-0.835	23.713	0.006	0.006	0.000	0.000	0.000	0.000
76	A	56	ARG	1	0.901	0.942	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	57	ALA	0	0.000	-0.005	28.846	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	58	ILE	0	-0.004	0.021	31.184	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	59	GLN	0	0.016	0.005	34.730	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	60	PHE	0	0.002	-0.011	37.169	0.002	0.002	0.000	0.000	0.000	0.000
81	A	61	ARG	1	0.945	0.969	40.712	0.010	0.010	0.000	0.000	0.000	0.000
82	A	62	VAL	0	0.029	0.023	44.187	0.002	0.002	0.000	0.000	0.000	0.000
83	A	63	CYS	0	-0.061	-0.047	47.083	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	64	TRP	0	-0.005	0.003	50.621	0.002	0.002	0.000	0.000	0.000	0.000
85	A	65	LEU	0	0.001	0.009	53.588	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	66	ASP	-1	-0.789	-0.908	57.283	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	67	ASP	-1	-0.793	-0.904	58.413	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	68	ASN	0	-0.060	-0.013	61.679	0.001	0.001	0.000	0.000	0.000	0.000
89	A	69	GLY	0	-0.003	0.009	61.838	0.000	0.000	0.000	0.000	0.000	0.000
90	A	70	VAL	0	-0.023	-0.006	57.935	0.000	0.000	0.000	0.000	0.000	0.000
91	A	71	GLN	0	-0.013	-0.007	54.025	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	72	ARG	1	0.895	0.955	53.162	0.016	0.016	0.000	0.000	0.000	0.000
93	A	73	LYS	1	0.991	0.980	45.187	0.025	0.025	0.000	0.000	0.000	0.000
94	A	74	ASN	0	-0.028	-0.023	46.465	0.000	0.000	0.000	0.000	0.000	0.000
95	A	75	ARG	1	0.896	0.965	38.998	0.038	0.038	0.000	0.000	0.000	0.000
96	A	76	CYS	0	-0.041	0.010	41.406	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	77	PHE	0	0.026	-0.011	35.959	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	78	ARG	1	0.778	0.864	35.443	0.018	0.018	0.000	0.000	0.000	0.000
99	A	79	VAL	0	-0.016	-0.001	29.928	0.003	0.003	0.000	0.000	0.000	0.000
100	A	80	GLN	0	-0.070	-0.051	30.588	0.002	0.002	0.000	0.000	0.000	0.000
101	A	81	TYR	0	-0.013	-0.047	24.560	0.005	0.005	0.000	0.000	0.000	0.000
102	A	82	ASN	0	0.035	0.019	22.766	0.003	0.003	0.000	0.000	0.000	0.000
103	A	83	SER	0	-0.049	-0.029	25.767	0.002	0.002	0.000	0.000	0.000	0.000
104	A	84	ALA	0	0.039	0.044	23.430	0.008	0.008	0.000	0.000	0.000	0.000
105	A	85	LEU	0	-0.011	-0.011	24.610	0.010	0.010	0.000	0.000	0.000	0.000
106	A	86	GLY	0	0.020	0.012	27.649	0.002	0.002	0.000	0.000	0.000	0.000
107	A	87	PRO	0	-0.002	0.007	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	88	TYR	0	-0.036	-0.027	27.606	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	89	LYS	1	0.853	0.936	32.602	0.011	0.011	0.000	0.000	0.000	0.000
110	A	90	GLY	0	0.071	0.030	33.922	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	91	GLY	0	-0.075	-0.026	36.344	0.003	0.003	0.000	0.000	0.000	0.000
112	A	92	LEU	0	-0.037	0.000	38.551	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	93	ARG	1	0.957	0.971	40.384	0.043	0.043	0.000	0.000	0.000	0.000
114	A	94	PHE	0	-0.089	-0.019	42.475	0.000	0.000	0.000	0.000	0.000	0.000
115	A	95	HIS	0	0.049	0.003	44.007	0.002	0.002	0.000	0.000	0.000	0.000
116	A	96	PRO	0	0.019	0.032	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	97	SER	0	0.043	0.012	42.431	0.000	0.000	0.000	0.000	0.000	0.000
118	A	98	VAL	0	-0.082	-0.035	39.161	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	99	ASN	0	0.042	0.022	36.740	0.000	0.000	0.000	0.000	0.000	0.000
120	A	100	LEU	0	0.068	0.027	31.328	0.000	0.000	0.000	0.000	0.000	0.000
121	A	101	SER	0	0.046	0.035	32.132	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	102	ILE	0	0.031	0.004	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	103	VAL	0	-0.062	-0.031	33.704	0.000	0.000	0.000	0.000	0.000	0.000
124	A	104	LYS	1	0.898	0.955	26.174	0.092	0.092	0.000	0.000	0.000	0.000
125	A	105	PHE	0	0.039	0.031	29.983	0.000	0.000	0.000	0.000	0.000	0.000
126	A	106	LEU	0	-0.051	-0.028	31.290	0.001	0.001	0.000	0.000	0.000	0.000
127	A	107	GLY	0	-0.024	-0.034	31.573	0.003	0.003	0.000	0.000	0.000	0.000
128	A	108	PHE	0	0.022	0.013	22.466	0.004	0.004	0.000	0.000	0.000	0.000
129	A	109	GLU	-1	-0.898	-0.965	28.137	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	110	GLN	0	-0.145	-0.082	29.968	0.006	0.006	0.000	0.000	0.000	0.000
131	A	111	ILE	0	0.008	0.028	25.326	0.008	0.008	0.000	0.000	0.000	0.000
132	A	112	PHE	0	0.063	0.030	22.929	0.008	0.008	0.000	0.000	0.000	0.000
133	A	113	LYS	1	0.905	0.980	27.479	0.045	0.045	0.000	0.000	0.000	0.000
134	A	114	ASN	0	0.012	-0.018	31.020	0.001	0.001	0.000	0.000	0.000	0.000
135	A	115	SER	0	-0.043	-0.022	25.474	0.011	0.011	0.000	0.000	0.000	0.000
136	A	116	LEU	0	-0.031	-0.016	27.602	0.006	0.006	0.000	0.000	0.000	0.000
137	A	117	THR	0	-0.048	-0.012	30.081	0.005	0.005	0.000	0.000	0.000	0.000
138	A	118	GLY	0	0.016	0.014	30.711	0.003	0.003	0.000	0.000	0.000	0.000
139	A	119	LEU	0	-0.056	-0.027	31.768	0.007	0.007	0.000	0.000	0.000	0.000
140	A	120	SER	0	-0.023	-0.014	31.272	0.001	0.001	0.000	0.000	0.000	0.000
141	A	121	MET	0	-0.101	-0.049	31.588	0.001	0.001	0.000	0.000	0.000	0.000
142	A	122	GLY	0	0.101	0.071	29.269	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	123	GLY	0	-0.027	-0.032	29.048	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	124	GLY	0	0.042	0.003	30.187	0.002	0.002	0.000	0.000	0.000	0.000
145	A	125	LYS	1	0.852	0.968	32.421	0.037	0.037	0.000	0.000	0.000	0.000
146	A	126	GLY	0	0.003	-0.018	35.074	0.002	0.002	0.000	0.000	0.000	0.000
147	A	127	GLY	0	-0.009	-0.007	37.788	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	128	SER	0	-0.020	-0.034	41.009	0.002	0.002	0.000	0.000	0.000	0.000
149	A	129	ASP	-1	-0.844	-0.879	43.060	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	130	PHE	0	0.023	-0.019	44.505	0.000	0.000	0.000	0.000	0.000	0.000
151	A	131	ASP	-1	-0.870	-0.951	47.704	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	132	PRO	0	0.012	0.004	49.310	0.001	0.001	0.000	0.000	0.000	0.000
153	A	133	LYS	1	0.967	0.992	50.386	0.031	0.031	0.000	0.000	0.000	0.000
154	A	134	GLY	0	-0.003	-0.004	54.638	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	135	LYS	1	0.805	0.919	53.339	0.021	0.021	0.000	0.000	0.000	0.000
156	A	136	SER	0	-0.033	-0.050	57.258	0.000	0.000	0.000	0.000	0.000	0.000
157	A	137	ASP	-1	-0.835	-0.951	57.751	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	138	ASN	0	0.044	0.002	57.579	0.001	0.001	0.000	0.000	0.000	0.000
159	A	139	GLU	-1	-0.811	-0.890	56.196	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	140	ILE	0	-0.009	0.000	52.175	0.000	0.000	0.000	0.000	0.000	0.000
161	A	141	LEU	0	0.003	0.022	52.806	0.000	0.000	0.000	0.000	0.000	0.000
162	A	142	LYS	1	0.854	0.937	53.541	0.010	0.010	0.000	0.000	0.000	0.000
163	A	143	PHE	0	0.005	-0.007	46.204	0.001	0.001	0.000	0.000	0.000	0.000
164	A	144	CYS	0	-0.024	-0.010	49.063	0.000	0.000	0.000	0.000	0.000	0.000
165	A	145	GLN	0	-0.006	-0.018	48.937	0.001	0.001	0.000	0.000	0.000	0.000
166	A	146	ALA	0	0.016	0.008	49.807	0.001	0.001	0.000	0.000	0.000	0.000
167	A	147	PHE	0	-0.047	-0.030	41.706	0.000	0.000	0.000	0.000	0.000	0.000
168	A	148	MET	0	0.011	0.010	44.649	0.001	0.001	0.000	0.000	0.000	0.000
169	A	149	ASN	0	0.047	0.018	45.792	0.003	0.003	0.000	0.000	0.000	0.000
170	A	150	GLU	-1	-0.900	-0.940	40.988	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	151	LEU	0	-0.006	-0.017	39.142	0.001	0.001	0.000	0.000	0.000	0.000
172	A	152	TYR	0	0.026	-0.004	40.953	0.001	0.001	0.000	0.000	0.000	0.000
173	A	153	ARG	1	0.839	0.942	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	154	HIS	0	-0.034	-0.014	36.353	0.003	0.003	0.000	0.000	0.000	0.000
175	A	155	ILE	0	-0.035	-0.013	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	156	GLY	0	0.007	-0.005	38.734	0.002	0.002	0.000	0.000	0.000	0.000
177	A	157	PRO	0	-0.057	-0.024	38.506	0.000	0.000	0.000	0.000	0.000	0.000
178	A	158	CYS	0	0.015	0.008	36.196	0.000	0.000	0.000	0.000	0.000	0.000
179	A	159	THR	0	-0.019	0.006	34.142	0.003	0.003	0.000	0.000	0.000	0.000
180	A	160	ASP	-1	-0.756	-0.848	34.021	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	161	VAL	0	0.046	0.032	36.242	0.001	0.001	0.000	0.000	0.000	0.000
182	A	162	PRO	0	-0.005	-0.010	38.760	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	163	ALA	0	0.021	-0.006	39.894	0.002	0.002	0.000	0.000	0.000	0.000
184	A	164	GLY	0	0.040	0.015	42.063	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	165	ASP	-1	-0.827	-0.914	40.489	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	166	ILE	0	-0.017	-0.015	43.143	0.002	0.002	0.000	0.000	0.000	0.000
187	A	167	GLY	0	0.027	0.012	45.210	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	168	VAL	0	-0.040	-0.003	44.462	0.002	0.002	0.000	0.000	0.000	0.000
189	A	169	GLY	0	0.104	0.045	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	170	GLY	0	-0.021	-0.038	49.626	0.001	0.001	0.000	0.000	0.000	0.000
191	A	171	ARG	1	0.864	0.956	51.295	0.016	0.016	0.000	0.000	0.000	0.000
192	A	172	GLU	-1	-0.746	-0.877	49.065	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	173	ILE	0	-0.007	0.010	45.570	0.001	0.001	0.000	0.000	0.000	0.000
194	A	174	GLY	0	-0.012	-0.018	48.767	0.002	0.002	0.000	0.000	0.000	0.000
195	A	175	TYR	0	-0.061	-0.037	52.070	0.002	0.002	0.000	0.000	0.000	0.000
196	A	176	LEU	0	-0.022	-0.002	45.560	0.001	0.001	0.000	0.000	0.000	0.000
197	A	177	TYR	0	-0.032	-0.046	47.402	0.002	0.002	0.000	0.000	0.000	0.000
198	A	178	GLY	0	-0.011	0.000	49.328	0.002	0.002	0.000	0.000	0.000	0.000
199	A	179	GLN	0	-0.001	0.006	49.806	0.001	0.001	0.000	0.000	0.000	0.000
200	A	180	TYR	0	0.025	-0.012	43.447	0.001	0.001	0.000	0.000	0.000	0.000
201	A	181	LYS	1	0.955	0.986	48.295	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	182	LYS	1	0.893	0.964	50.675	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	183	ILE	0	-0.043	-0.028	48.257	0.001	0.001	0.000	0.000	0.000	0.000
204	A	184	VAL	0	-0.009	0.002	45.555	0.001	0.001	0.000	0.000	0.000	0.000
205	A	185	ASN	0	-0.056	-0.014	48.538	0.001	0.001	0.000	0.000	0.000	0.000
206	A	186	SER	0	0.033	0.013	47.575	0.001	0.001	0.000	0.000	0.000	0.000
207	A	187	PHE	0	-0.023	-0.002	49.270	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	188	ASN	0	0.054	0.051	45.036	0.000	0.000	0.000	0.000	0.000	0.000
209	A	189	GLY	0	0.070	0.033	44.544	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	190	THR	0	-0.014	-0.030	41.499	0.000	0.000	0.000	0.000	0.000	0.000
211	A	191	LEU	0	-0.007	0.006	41.663	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	192	THR	0	-0.030	0.008	41.210	0.001	0.001	0.000	0.000	0.000	0.000
213	A	193	GLY	0	-0.036	-0.053	44.111	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	194	LYS	1	0.803	0.915	46.349	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	196	ASN	0	0.055	0.034	49.647	0.001	0.001	0.000	0.000	0.000	0.000
216	A	197	VAL	0	0.041	0.026	52.276	0.001	0.001	0.000	0.000	0.000	0.000
217	A	198	LYS	1	0.873	0.936	53.767	0.004	0.004	0.000	0.000	0.000	0.000
218	A	199	TRP	0	-0.005	0.004	50.341	0.001	0.001	0.000	0.000	0.000	0.000
219	A	200	GLY	0	0.054	0.011	50.062	0.000	0.000	0.000	0.000	0.000	0.000
220	A	201	GLY	0	0.008	0.002	48.934	0.000	0.000	0.000	0.000	0.000	0.000
221	A	202	SER	0	0.055	0.028	47.311	0.002	0.002	0.000	0.000	0.000	0.000
222	A	203	ASN	0	-0.056	-0.030	49.343	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	204	LEU	0	0.024	-0.013	47.272	0.000	0.000	0.000	0.000	0.000	0.000
224	A	205	ARG	1	0.912	0.972	47.058	0.010	0.010	0.000	0.000	0.000	0.000
225	A	206	VAL	0	-0.035	-0.020	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	207	GLU	-1	-0.749	-0.858	48.646	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	208	ALA	0	-0.009	0.005	43.738	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	209	THR	0	-0.031	-0.014	41.658	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	210	GLY	0	0.078	0.041	43.222	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	211	TYR	0	-0.029	-0.024	45.328	0.000	0.000	0.000	0.000	0.000	0.000
231	A	212	GLY	0	0.039	0.011	41.681	0.000	0.000	0.000	0.000	0.000	0.000
232	A	213	LEU	0	0.008	0.039	41.105	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	214	VAL	0	-0.014	-0.004	42.115	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	215	TYR	0	-0.087	-0.067	42.525	0.000	0.000	0.000	0.000	0.000	0.000
235	A	216	PHE	0	-0.001	0.024	34.196	0.000	0.000	0.000	0.000	0.000	0.000
236	A	217	VAL	0	0.055	0.019	39.755	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	218	LEU	0	-0.064	-0.029	41.541	0.000	0.000	0.000	0.000	0.000	0.000
238	A	219	GLU	-1	-0.903	-0.962	38.507	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	220	VAL	0	0.011	0.001	37.516	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	221	LEU	0	-0.012	-0.005	39.346	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	222	LYS	1	1.005	1.014	42.048	0.017	0.017	0.000	0.000	0.000	0.000
242	A	223	SER	0	-0.080	0.009	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	224	LEU	0	0.011	-0.010	38.425	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	225	ASN	0	-0.104	-0.045	41.315	0.002	0.002	0.000	0.000	0.000	0.000
245	A	226	ILE	0	-0.013	0.003	43.259	0.000	0.000	0.000	0.000	0.000	0.000
246	A	227	PRO	0	-0.003	-0.014	46.347	0.000	0.000	0.000	0.000	0.000	0.000
247	A	228	VAL	0	0.086	0.053	47.503	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	229	GLU	-1	-0.900	-0.951	49.011	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	230	LYS	1	0.871	0.932	51.629	0.022	0.022	0.000	0.000	0.000	0.000
250	A	231	GLN	0	-0.040	-0.018	47.976	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	232	THR	0	-0.023	-0.013	51.372	0.002	0.002	0.000	0.000	0.000	0.000
252	A	233	ALA	0	0.047	0.009	49.428	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	234	VAL	0	0.010	0.018	49.908	0.002	0.002	0.000	0.000	0.000	0.000
254	A	235	VAL	0	-0.028	-0.025	48.254	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	236	SER	0	-0.010	-0.021	47.372	0.002	0.002	0.000	0.000	0.000	0.000
256	A	237	GLY	0	-0.001	-0.017	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	238	SER	0	0.009	-0.039	50.584	0.001	0.001	0.000	0.000	0.000	0.000
258	A	239	GLY	0	0.036	0.037	49.569	0.001	0.001	0.000	0.000	0.000	0.000
259	A	240	ASN	0	-0.011	-0.019	48.355	0.001	0.001	0.000	0.000	0.000	0.000
260	A	241	VAL	0	-0.021	-0.009	43.772	0.001	0.001	0.000	0.000	0.000	0.000
261	A	242	ALA	0	0.057	0.029	46.882	0.000	0.000	0.000	0.000	0.000	0.000
262	A	243	LEU	0	0.003	0.017	49.356	0.000	0.000	0.000	0.000	0.000	0.000
263	A	244	TYR	0	0.020	0.005	49.536	0.002	0.002	0.000	0.000	0.000	0.000
264	A	245	CYS	0	-0.041	0.007	46.761	0.001	0.001	0.000	0.000	0.000	0.000
265	A	246	VAL	0	0.046	0.006	48.675	0.000	0.000	0.000	0.000	0.000	0.000
266	A	247	GLN	0	0.040	0.027	52.071	0.001	0.001	0.000	0.000	0.000	0.000
267	A	248	LYS	1	0.886	0.953	48.278	0.015	0.015	0.000	0.000	0.000	0.000
268	A	249	LEU	0	-0.017	-0.011	47.835	0.000	0.000	0.000	0.000	0.000	0.000
269	A	250	LEU	0	0.017	0.007	51.158	0.000	0.000	0.000	0.000	0.000	0.000
270	A	251	HIS	0	-0.007	0.019	53.056	0.000	0.000	0.000	0.000	0.000	0.000
271	A	252	LEU	0	-0.052	-0.021	48.287	0.001	0.001	0.000	0.000	0.000	0.000
272	A	253	ASN	0	-0.044	-0.035	52.851	0.000	0.000	0.000	0.000	0.000	0.000
273	A	254	VAL	0	-0.033	-0.003	49.969	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	255	LYS	1	0.956	0.991	53.348	0.026	0.026	0.000	0.000	0.000	0.000
275	A	256	VAL	0	-0.018	-0.010	52.388	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	257	LEU	0	0.018	0.008	54.674	0.001	0.001	0.000	0.000	0.000	0.000
277	A	258	THR	0	-0.052	-0.024	53.158	0.000	0.000	0.000	0.000	0.000	0.000
278	A	259	LEU	0	0.085	0.045	53.138	0.000	0.000	0.000	0.000	0.000	0.000
279	A	260	SER	0	0.041	0.015	51.460	0.000	0.000	0.000	0.000	0.000	0.000
280	A	261	ASP	-1	-0.823	-0.899	53.776	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	262	SER	0	-0.058	-0.019	53.068	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	263	ASN	0	-0.022	-0.020	54.020	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	264	GLY	0	0.031	-0.006	56.537	0.000	0.000	0.000	0.000	0.000	0.000
284	A	265	TYR	0	0.012	0.002	54.777	0.000	0.000	0.000	0.000	0.000	0.000
285	A	266	VAL	0	-0.019	0.014	56.706	0.000	0.000	0.000	0.000	0.000	0.000
286	A	267	TYR	0	0.019	-0.022	57.565	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	268	GLU	-1	-0.657	-0.745	59.332	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	269	PRO	0	-0.059	-0.031	60.089	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	270	ASN	0	-0.011	-0.016	61.148	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	271	GLY	0	0.059	0.024	59.139	0.000	0.000	0.000	0.000	0.000	0.000
291	A	272	PHE	0	-0.071	-0.011	56.087	0.001	0.001	0.000	0.000	0.000	0.000
292	A	273	THR	0	0.016	0.018	59.830	0.000	0.000	0.000	0.000	0.000	0.000
293	A	274	HIS	0	0.026	0.017	57.962	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	275	GLU	-1	-0.832	-0.950	60.886	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	276	ASN	0	-0.017	0.010	61.548	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	277	LEU	0	0.002	-0.025	55.036	0.000	0.000	0.000	0.000	0.000	0.000
297	A	278	GLU	-1	-0.910	-0.977	59.047	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	279	PHE	0	0.016	-0.008	61.024	0.000	0.000	0.000	0.000	0.000	0.000
299	A	280	LEU	0	0.049	-0.057	58.006	0.000	0.000	0.000	0.000	0.000	0.000
300	A	281	ILE	0	0.026	0.052	55.716	0.000	0.000	0.000	0.000	0.000	0.000
301	A	282	ASP	-1	-0.951	-0.964	58.089	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	283	LEU	0	-0.007	-0.003	60.823	0.001	0.001	0.000	0.000	0.000	0.000
303	A	284	LYN	0	-0.160	-0.016	59.372	0.000	0.000	0.000	0.000	0.000	0.000
304	A	285	GLU	-1	-0.876	-0.909	52.960	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	286	GLU	-1	-0.945	-0.971	57.624	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	287	LYS	1	0.861	0.933	59.687	0.017	0.017	0.000	0.000	0.000	0.000
307	A	288	LYS	1	0.823	0.890	55.680	0.018	0.018	0.000	0.000	0.000	0.000
308	A	289	GLY	0	-0.029	0.001	59.778	0.000	0.000	0.000	0.000	0.000	0.000
309	A	290	ARG	1	0.882	0.912	58.813	0.023	0.023	0.000	0.000	0.000	0.000
310	A	291	ILE	0	0.017	0.013	56.445	0.001	0.001	0.000	0.000	0.000	0.000
311	A	292	LYS	1	0.912	0.968	59.859	0.025	0.025	0.000	0.000	0.000	0.000
312	A	293	GLU	-1	-0.780	-0.885	62.997	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	294	TYR	0	0.028	-0.010	61.958	0.001	0.001	0.000	0.000	0.000	0.000
314	A	295	LEU	0	-0.071	-0.049	64.095	0.001	0.001	0.000	0.000	0.000	0.000
315	A	296	ASN	0	-0.098	-0.039	66.940	0.000	0.000	0.000	0.000	0.000	0.000
316	A	297	HIS	1	0.849	0.927	65.388	0.016	0.016	0.000	0.000	0.000	0.000
317	A	298	SER	0	-0.017	-0.057	64.496	0.000	0.000	0.000	0.000	0.000	0.000
318	A	299	SER	0	-0.052	-0.014	67.058	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	300	THR	0	0.000	-0.007	65.630	0.000	0.000	0.000	0.000	0.000	0.000
320	A	301	ALA	0	-0.052	-0.009	63.260	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	302	LYS	1	0.914	0.955	62.657	0.025	0.025	0.000	0.000	0.000	0.000
322	A	303	TYR	0	-0.028	-0.012	59.146	0.000	0.000	0.000	0.000	0.000	0.000
323	A	304	PHE	0	-0.028	-0.016	59.085	0.001	0.001	0.000	0.000	0.000	0.000
324	A	305	PRO	0	-0.023	-0.024	59.121	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	306	ASN	0	-0.002	0.007	56.817	0.000	0.000	0.000	0.000	0.000	0.000
326	A	307	GLU	-1	-0.862	-0.929	55.140	-0.035	-0.035	0.000	0.000	0.000	0.000
327	A	308	LYS	1	0.851	0.929	46.929	0.052	0.052	0.000	0.000	0.000	0.000
328	A	309	PRO	0	0.031	-0.010	51.290	0.000	0.000	0.000	0.000	0.000	0.000
329	A	310	TRP	0	-0.109	-0.032	46.862	0.000	0.000	0.000	0.000	0.000	0.000
330	A	311	GLY	0	0.005	0.024	50.076	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	312	VAL	0	-0.020	-0.011	52.801	0.000	0.000	0.000	0.000	0.000	0.000
332	A	313	PRO	0	0.039	0.023	52.066	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	314	CYS	0	-0.093	-0.040	49.166	0.001	0.001	0.000	0.000	0.000	0.000
334	A	315	THR	0	0.020	0.029	48.010	0.000	0.000	0.000	0.000	0.000	0.000
335	A	316	LEU	0	-0.004	-0.016	45.103	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	317	ALA	0	0.050	0.038	45.104	0.002	0.002	0.000	0.000	0.000	0.000
337	A	318	PHE	0	0.032	-0.011	44.272	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	319	PRO	0	0.064	0.015	42.284	0.002	0.002	0.000	0.000	0.000	0.000
339	A	320	CYS	0	-0.066	-0.041	43.256	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	321	ALA	0	-0.001	0.016	45.298	0.003	0.003	0.000	0.000	0.000	0.000
341	A	322	THR	0	-0.053	-0.037	44.460	0.001	0.001	0.000	0.000	0.000	0.000
342	A	323	GLN	0	0.014	-0.014	37.387	0.004	0.004	0.000	0.000	0.000	0.000
343	A	324	ASN	0	-0.034	-0.027	38.995	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	325	ASP	-1	-0.798	-0.884	41.463	-0.045	-0.045	0.000	0.000	0.000	0.000
345	A	326	VAL	0	-0.032	-0.057	42.498	0.002	0.002	0.000	0.000	0.000	0.000
346	A	327	ASP	-1	-0.764	-0.915	42.178	-0.062	-0.062	0.000	0.000	0.000	0.000
347	A	328	LEU	0	0.062	0.018	41.029	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	329	ASP	-1	-0.831	-0.933	43.332	-0.060	-0.060	0.000	0.000	0.000	0.000
349	A	330	GLN	0	-0.054	0.026	46.103	0.003	0.003	0.000	0.000	0.000	0.000
350	A	331	ALA	0	0.003	0.013	42.111	0.002	0.002	0.000	0.000	0.000	0.000
351	A	332	LYS	1	0.929	0.957	44.259	0.067	0.067	0.000	0.000	0.000	0.000
352	A	333	LEU	0	-0.066	-0.038	46.339	0.002	0.002	0.000	0.000	0.000	0.000
353	A	334	LEU	0	0.049	0.006	45.667	0.001	0.001	0.000	0.000	0.000	0.000
354	A	335	GLN	0	0.002	0.018	43.544	0.001	0.001	0.000	0.000	0.000	0.000
355	A	336	LYS	1	0.884	0.946	45.834	0.049	0.049	0.000	0.000	0.000	0.000
356	A	337	ASN	0	-0.095	-0.059	48.961	0.004	0.004	0.000	0.000	0.000	0.000
357	A	338	GLY	0	0.050	0.040	48.107	0.002	0.002	0.000	0.000	0.000	0.000
358	A	339	CYS	0	-0.059	-0.019	45.389	0.001	0.001	0.000	0.000	0.000	0.000
359	A	340	ILE	0	0.037	0.018	43.449	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	341	LEU	0	-0.039	-0.029	40.331	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	342	VAL	0	0.009	0.016	39.537	0.003	0.003	0.000	0.000	0.000	0.000
362	A	343	GLY	0	0.047	-0.010	39.639	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	344	GLU	-1	-0.833	-0.901	36.488	-0.067	-0.067	0.000	0.000	0.000	0.000
364	A	345	GLY	0	0.064	-0.008	40.003	0.002	0.002	0.000	0.000	0.000	0.000
365	A	346	ALA	0	-0.064	-0.026	41.432	0.003	0.003	0.000	0.000	0.000	0.000
366	A	347	ASN	0	-0.025	-0.016	37.057	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	348	MET	0	0.049	0.043	35.320	0.001	0.001	0.000	0.000	0.000	0.000
368	A	349	PRO	0	-0.005	0.008	37.274	0.000	0.000	0.000	0.000	0.000	0.000
369	A	350	SER	0	-0.019	-0.049	38.015	0.003	0.003	0.000	0.000	0.000	0.000
370	A	351	THR	0	0.006	0.017	37.511	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	352	VAL	0	0.051	0.013	32.530	0.000	0.000	0.000	0.000	0.000	0.000
372	A	353	ASP	-1	-0.894	-0.933	35.023	-0.095	-0.095	0.000	0.000	0.000	0.000
373	A	354	ALA	0	0.003	-0.003	37.521	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	355	ILE	0	-0.006	0.014	33.065	0.001	0.001	0.000	0.000	0.000	0.000
375	A	356	ASN	0	0.050	0.022	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	357	LEU	0	-0.020	-0.017	35.277	0.001	0.001	0.000	0.000	0.000	0.000
377	A	358	PHE	0	0.025	-0.003	37.774	0.002	0.002	0.000	0.000	0.000	0.000
378	A	359	LYS	1	0.868	0.937	29.742	0.115	0.115	0.000	0.000	0.000	0.000
379	A	360	SER	0	-0.066	-0.012	35.037	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	361	ASN	0	-0.116	-0.070	36.729	0.000	0.000	0.000	0.000	0.000	0.000
381	A	363	ASN	0	-0.015	-0.005	36.853	0.001	0.001	0.000	0.000	0.000	0.000
382	A	364	ILE	0	-0.021	0.016	38.267	0.004	0.004	0.000	0.000	0.000	0.000
383	A	365	ILE	0	0.016	0.004	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	366	TYR	0	0.047	0.038	34.373	0.003	0.003	0.000	0.000	0.000	0.000
385	A	367	CYS	0	-0.047	-0.015	34.752	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	368	PRO	0	0.006	0.030	31.635	0.001	0.001	0.000	0.000	0.000	0.000
387	A	369	SER	0	0.049	0.049	33.957	0.005	0.005	0.000	0.000	0.000	0.000
388	A	370	LYS	1	0.868	0.922	27.697	0.102	0.102	0.000	0.000	0.000	0.000
389	A	371	ALA	0	0.021	0.010	32.769	0.005	0.005	0.000	0.000	0.000	0.000
390	A	372	ALA	0	0.043	0.037	34.340	0.006	0.006	0.000	0.000	0.000	0.000
391	A	373	ASN	0	0.039	0.026	37.498	0.002	0.002	0.000	0.000	0.000	0.000
392	A	374	ALA	0	-0.011	-0.028	35.150	0.002	0.002	0.000	0.000	0.000	0.000
393	A	375	GLY	0	0.080	0.030	37.054	0.004	0.004	0.000	0.000	0.000	0.000
394	A	376	GLY	0	-0.012	0.000	40.227	0.003	0.003	0.000	0.000	0.000	0.000
395	A	377	VAL	0	-0.045	-0.035	35.070	0.002	0.002	0.000	0.000	0.000	0.000
396	A	378	ALA	0	0.010	0.011	37.974	0.004	0.004	0.000	0.000	0.000	0.000
397	A	379	ILE	0	0.039	0.003	38.871	0.004	0.004	0.000	0.000	0.000	0.000
398	A	380	SER	0	-0.040	-0.008	39.125	0.002	0.002	0.000	0.000	0.000	0.000
399	A	381	GLY	0	0.093	0.014	38.278	0.002	0.002	0.000	0.000	0.000	0.000
400	A	382	LEU	0	-0.005	0.012	39.264	0.004	0.004	0.000	0.000	0.000	0.000
401	A	383	GLU	-1	-0.777	-0.873	42.076	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	384	MET	0	-0.002	0.003	37.129	0.003	0.003	0.000	0.000	0.000	0.000
403	A	385	SER	0	0.007	0.008	40.794	0.003	0.003	0.000	0.000	0.000	0.000
404	A	386	GLN	0	-0.029	-0.032	42.216	0.002	0.002	0.000	0.000	0.000	0.000
405	A	387	ASN	0	-0.030	-0.012	44.996	0.000	0.000	0.000	0.000	0.000	0.000
406	A	388	PHE	0	-0.024	-0.015	38.730	0.001	0.001	0.000	0.000	0.000	0.000
407	A	389	GLN	0	-0.019	-0.003	42.705	0.001	0.001	0.000	0.000	0.000	0.000
408	A	390	PHE	0	-0.057	-0.010	46.481	0.000	0.000	0.000	0.000	0.000	0.000
409	A	391	SER	0	0.023	-0.002	48.512	0.000	0.000	0.000	0.000	0.000	0.000
410	A	392	HIS	0	-0.042	-0.024	50.067	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	393	TRP	0	-0.008	-0.002	43.068	0.000	0.000	0.000	0.000	0.000	0.000
412	A	394	THR	0	0.061	0.028	50.604	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	395	ARG	1	0.872	0.921	50.787	0.008	0.008	0.000	0.000	0.000	0.000
414	A	396	GLU	-1	-0.833	-0.931	50.527	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	397	THR	0	0.002	0.010	47.248	0.000	0.000	0.000	0.000	0.000	0.000
416	A	398	VAL	0	-0.012	-0.011	45.666	0.000	0.000	0.000	0.000	0.000	0.000
417	A	399	ASP	-1	-0.786	-0.897	45.212	-0.012	-0.012	0.000	0.000	0.000	0.000
418	A	400	GLU	-1	-0.885	-0.924	45.386	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	401	LYS	1	0.909	0.960	42.012	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	402	LEU	0	-0.044	-0.006	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	403	LYS	1	0.855	0.909	40.893	0.007	0.007	0.000	0.000	0.000	0.000
422	A	404	GLU	-1	-0.927	-0.962	38.404	0.001	0.001	0.000	0.000	0.000	0.000
423	A	405	ILE	0	0.005	0.014	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	406	MET	0	-0.056	-0.018	36.064	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	407	ARG	1	0.964	0.995	36.731	0.009	0.009	0.000	0.000	0.000	0.000
426	A	408	ASN	0	-0.011	-0.012	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	409	ILE	0	-0.039	-0.012	32.219	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	410	PHE	0	-0.007	-0.012	32.010	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	411	ILE	0	0.003	0.019	30.815	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	412	ALA	0	0.078	0.053	27.626	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	413	CYS	0	-0.069	-0.015	27.521	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	414	SER	0	-0.008	-0.014	28.237	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	415	GLU	-1	-0.946	-0.974	26.800	-0.029	-0.029	0.000	0.000	0.000	0.000
434	A	416	ASN	0	-0.007	-0.033	23.059	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	417	ALA	0	0.025	0.026	24.060	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	417	LEU	0	-0.032	-0.012	25.504	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	418	LYS	1	0.936	0.965	19.108	0.049	0.049	0.000	0.000	0.000	0.000
438	A	419	TYR	0	-0.031	-0.023	16.964	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	420	THR	0	-0.001	-0.009	21.630	-0.016	-0.016	0.000	0.000	0.000	0.000
440	A	421	LYS	1	0.897	0.956	22.483	0.137	0.137	0.000	0.000	0.000	0.000
441	A	422	ASN	0	0.087	0.028	26.743	0.004	0.004	0.000	0.000	0.000	0.000
442	A	423	LYS	1	0.900	0.979	28.685	0.055	0.055	0.000	0.000	0.000	0.000
443	A	424	TYR	0	-0.034	-0.077	30.484	0.007	0.007	0.000	0.000	0.000	0.000
444	A	425	ASP	-1	-0.839	-0.899	27.699	-0.119	-0.119	0.000	0.000	0.000	0.000
445	A	426	LEU	0	0.010	-0.027	29.001	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	427	GLN	0	0.013	-0.025	29.118	0.008	0.008	0.000	0.000	0.000	0.000
447	A	428	ALA	0	0.046	0.033	24.823	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	429	GLY	0	-0.001	-0.004	25.202	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	430	ALA	0	0.005	-0.013	26.157	0.004	0.004	0.000	0.000	0.000	0.000
450	A	431	ASN	0	0.044	0.019	23.922	0.019	0.019	0.000	0.000	0.000	0.000
451	A	432	ILE	0	0.033	0.012	20.364	0.002	0.002	0.000	0.000	0.000	0.000
452	A	433	ALA	0	0.001	0.004	21.772	0.006	0.006	0.000	0.000	0.000	0.000
453	A	434	GLY	0	-0.014	-0.015	24.385	0.012	0.012	0.000	0.000	0.000	0.000
454	A	435	PHE	0	0.011	-0.001	16.813	0.013	0.013	0.000	0.000	0.000	0.000
455	A	436	LEU	0	0.003	0.016	17.165	0.003	0.003	0.000	0.000	0.000	0.000
456	A	437	LYS	1	0.985	1.012	20.081	0.005	0.005	0.000	0.000	0.000	0.000
457	A	438	VAL	0	-0.017	-0.007	21.508	0.017	0.017	0.000	0.000	0.000	0.000
458	A	439	ALA	0	0.018	0.003	16.690	0.016	0.016	0.000	0.000	0.000	0.000
459	A	440	GLU	-1	-0.933	-0.969	16.985	0.039	0.039	0.000	0.000	0.000	0.000
460	A	441	SER	0	0.047	0.016	18.040	0.032	0.032	0.000	0.000	0.000	0.000
461	A	442	TYR	0	-0.032	-0.014	15.631	0.016	0.016	0.000	0.000	0.000	0.000
462	A	443	ILE	0	-0.063	-0.033	13.368	0.023	0.023	0.000	0.000	0.000	0.000
463	A	444	GLU	-1	-0.991	-1.007	16.673	0.170	0.170	0.000	0.000	0.000	0.000
464	A	445	GLN	0	-0.065	-0.036	19.066	0.011	0.011	0.000	0.000	0.000	0.000
465	A	446	GLY	0	-0.031	0.007	17.352	0.010	0.010	0.000	0.000	0.000	0.000
466	A	447	CYS	0	-0.099	-0.063	15.529	-0.034	-0.034	0.000	0.000	0.000	0.000
467	A	448	PHE	0	0.025	0.026	17.386	-0.004	-0.004	0.000	0.000	0.000	0.000

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