FMO DATABASE

FMODB ID: K98K3

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	OptAll
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	-9060786.843583
FMO2-HF: Nuclear repulsion	8876745.894095
FMO2-HF: Total energy	-184040.949488
FMO2-MP2: Total energy	-184575.683605

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.
-4.974	0.838	0.382	-2.622	-3.573	-0.005

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 : 0.057 / q_NPA : 0.018

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	-0.742	-0.875	3.877	0.435	2.513	-0.022	-1.142	-0.913	0.001
4	A	-19	LYS	1	0.952	0.978	6.815	-0.123	-0.123	0.000	0.000	0.000	0.000
5	A	-18	THR	0	-0.035	-0.009	9.823	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	-17	GLY	0	0.009	0.011	7.172	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	-16	ARG	1	0.789	0.896	7.621	-0.276	-0.276	0.000	0.000	0.000	0.000
8	A	-15	PHE	0	0.020	0.009	8.212	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	-14	VAL	0	0.009	0.000	2.726	-0.400	0.184	0.135	-0.155	-0.564	0.000
10	A	-13	VAL	0	-0.038	-0.024	2.795	-0.505	0.825	0.092	-0.470	-0.953	0.001
11	A	-12	LEU	0	-0.019	-0.024	3.096	-3.387	-1.861	0.178	-0.806	-0.898	-0.007
12	A	-11	ASP	-1	-0.852	-0.926	3.874	-1.526	-1.262	0.000	-0.045	-0.219	0.000
13	A	-10	LYS	1	0.835	0.911	4.870	0.622	0.652	-0.001	-0.004	-0.026	0.000
14	A	-9	ASN	0	-0.074	-0.029	6.931	0.375	0.375	0.000	0.000	0.000	0.000
15	A	-8	ALA	0	0.023	0.024	7.721	0.074	0.074	0.000	0.000	0.000	0.000
16	A	-7	SER	0	-0.019	-0.021	9.382	0.067	0.067	0.000	0.000	0.000	0.000
17	A	-6	ASN	0	0.016	0.001	11.023	0.033	0.033	0.000	0.000	0.000	0.000
18	A	-5	TYR	0	-0.038	-0.024	8.458	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	-4	GLU	-1	-0.807	-0.913	11.319	-0.381	-0.381	0.000	0.000	0.000	0.000
20	A	-3	SER	0	0.013	0.001	14.611	0.017	0.017	0.000	0.000	0.000	0.000
21	A	-2	LEU	0	-0.044	-0.010	8.107	0.014	0.014	0.000	0.000	0.000	0.000
22	A	-1	VAL	0	0.017	0.009	11.404	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	1	ASP	-1	-0.834	-0.904	13.150	-0.303	-0.303	0.000	0.000	0.000	0.000
24	A	2	GLN	0	-0.061	-0.033	14.091	0.050	0.050	0.000	0.000	0.000	0.000
25	A	3	GLU	-1	-0.773	-0.872	10.185	-0.616	-0.616	0.000	0.000	0.000	0.000
26	A	4	MET	0	-0.032	0.002	13.296	0.048	0.048	0.000	0.000	0.000	0.000
27	A	5	ASN	0	-0.014	0.003	16.355	0.054	0.054	0.000	0.000	0.000	0.000
28	A	6	ASN	0	-0.038	-0.033	12.645	0.092	0.092	0.000	0.000	0.000	0.000
29	A	7	VAL	0	-0.003	0.002	13.960	0.035	0.035	0.000	0.000	0.000	0.000
30	A	8	TYR	0	-0.031	-0.031	16.388	0.044	0.044	0.000	0.000	0.000	0.000
31	A	9	GLU	-1	-0.895	-0.941	18.560	-0.192	-0.192	0.000	0.000	0.000	0.000
32	A	10	ARG	1	0.682	0.794	12.514	0.456	0.456	0.000	0.000	0.000	0.000
33	A	11	VAL	0	0.062	0.029	19.057	0.025	0.025	0.000	0.000	0.000	0.000
34	A	12	MET	0	-0.020	0.001	21.339	0.018	0.018	0.000	0.000	0.000	0.000
35	A	13	LYS	1	0.810	0.888	21.044	0.218	0.218	0.000	0.000	0.000	0.000
36	A	14	LEU	0	-0.008	0.024	20.453	0.010	0.010	0.000	0.000	0.000	0.000
37	A	15	ASP	-1	-0.809	-0.890	24.476	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	16	PRO	0	0.013	0.001	27.184	0.003	0.003	0.000	0.000	0.000	0.000
39	A	17	ASN	0	-0.056	-0.036	28.983	0.002	0.002	0.000	0.000	0.000	0.000
40	A	18	GLN	0	-0.049	-0.030	29.584	0.007	0.007	0.000	0.000	0.000	0.000
41	A	19	VAL	0	0.032	0.019	30.450	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	20	GLU	-1	-0.814	-0.894	31.545	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	21	PHE	0	-0.007	-0.012	24.403	0.001	0.001	0.000	0.000	0.000	0.000
44	A	22	LEU	0	0.033	0.023	25.168	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	23	GLN	0	-0.020	-0.001	26.920	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	24	ALA	0	0.016	0.004	28.531	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	25	PHE	0	-0.016	-0.013	19.406	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	26	HIS	0	0.022	0.013	23.780	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	27	GLU	-1	-0.822	-0.906	24.374	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	28	ILE	0	-0.024	-0.013	22.807	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	29	LEU	0	0.005	0.007	17.765	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	30	TYR	0	0.030	-0.013	19.856	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	31	SER	0	-0.069	-0.020	22.003	0.003	0.003	0.000	0.000	0.000	0.000
54	A	32	LEU	0	-0.023	-0.003	18.683	0.013	0.013	0.000	0.000	0.000	0.000
55	A	33	LYS	1	0.853	0.920	16.603	0.323	0.323	0.000	0.000	0.000	0.000
56	A	34	PRO	0	-0.030	-0.030	16.700	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	35	LEU	0	-0.022	0.007	15.561	0.010	0.010	0.000	0.000	0.000	0.000
58	A	36	PHE	0	0.004	-0.018	13.201	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	37	MET	0	0.018	0.023	11.872	-0.100	-0.100	0.000	0.000	0.000	0.000
60	A	38	GLU	-1	-0.883	-0.922	12.209	-0.184	-0.184	0.000	0.000	0.000	0.000
61	A	39	GLU	-1	-0.843	-0.917	10.144	0.032	0.032	0.000	0.000	0.000	0.000
62	A	40	PRO	0	0.046	0.026	6.991	0.002	0.002	0.000	0.000	0.000	0.000
63	A	41	LYS	1	0.821	0.902	8.185	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	42	TYR	0	-0.030	-0.050	9.310	0.074	0.074	0.000	0.000	0.000	0.000
65	A	45	LEU	0	0.015	0.030	11.054	0.050	0.050	0.000	0.000	0.000	0.000
66	A	46	PRO	0	0.048	0.011	9.111	0.065	0.065	0.000	0.000	0.000	0.000
67	A	47	ILE	0	-0.031	0.020	12.285	0.072	0.072	0.000	0.000	0.000	0.000
68	A	48	ILE	0	-0.007	-0.008	15.151	0.039	0.039	0.000	0.000	0.000	0.000
69	A	49	GLU	-1	-0.754	-0.845	14.112	-0.321	-0.321	0.000	0.000	0.000	0.000
70	A	50	THR	0	-0.046	-0.018	15.029	0.033	0.033	0.000	0.000	0.000	0.000
71	A	51	LEU	0	-0.024	-0.017	17.591	0.023	0.023	0.000	0.000	0.000	0.000
72	A	52	SER	0	-0.060	-0.031	19.893	0.013	0.013	0.000	0.000	0.000	0.000
73	A	53	GLU	-1	-0.815	-0.884	21.588	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	54	PRO	0	-0.094	-0.053	23.358	0.008	0.008	0.000	0.000	0.000	0.000
75	A	55	GLU	-1	-0.708	-0.793	24.229	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	56	ARG	1	0.869	0.926	25.913	0.018	0.018	0.000	0.000	0.000	0.000
77	A	57	ALA	0	0.011	0.001	29.252	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	58	ILE	0	-0.004	0.024	31.511	0.000	0.000	0.000	0.000	0.000	0.000
79	A	59	GLN	0	0.044	0.018	35.129	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	60	PHE	0	0.002	-0.002	37.405	0.002	0.002	0.000	0.000	0.000	0.000
81	A	61	ARG	1	0.951	0.973	41.019	0.017	0.017	0.000	0.000	0.000	0.000
82	A	62	VAL	0	-0.001	0.012	44.568	0.002	0.002	0.000	0.000	0.000	0.000
83	A	63	CYS	0	-0.031	-0.025	47.500	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	64	TRP	0	-0.002	-0.008	51.171	0.002	0.002	0.000	0.000	0.000	0.000
85	A	65	LEU	0	0.022	0.016	54.312	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	66	ASP	-1	-0.718	-0.845	57.974	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	67	ASP	-1	-0.776	-0.880	59.050	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	68	ASN	0	-0.064	-0.026	61.745	0.001	0.001	0.000	0.000	0.000	0.000
89	A	69	GLY	0	0.007	0.016	62.360	0.001	0.001	0.000	0.000	0.000	0.000
90	A	70	VAL	0	-0.013	-0.007	58.639	0.000	0.000	0.000	0.000	0.000	0.000
91	A	71	GLN	0	-0.028	-0.018	54.005	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	72	ARG	1	0.835	0.917	53.469	0.018	0.018	0.000	0.000	0.000	0.000
93	A	73	LYS	1	0.906	0.953	46.206	0.029	0.029	0.000	0.000	0.000	0.000
94	A	74	ASN	0	-0.052	-0.031	46.892	0.000	0.000	0.000	0.000	0.000	0.000
95	A	75	ARG	1	0.925	0.960	38.975	0.042	0.042	0.000	0.000	0.000	0.000
96	A	76	CYS	0	-0.051	-0.001	41.843	0.000	0.000	0.000	0.000	0.000	0.000
97	A	77	PHE	0	0.033	0.005	36.194	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	78	ARG	1	0.741	0.819	35.681	0.024	0.024	0.000	0.000	0.000	0.000
99	A	79	VAL	0	0.003	0.020	30.237	0.001	0.001	0.000	0.000	0.000	0.000
100	A	80	GLN	0	-0.062	-0.039	31.372	0.002	0.002	0.000	0.000	0.000	0.000
101	A	81	TYR	0	0.012	-0.030	24.710	0.007	0.007	0.000	0.000	0.000	0.000
102	A	82	ASN	0	-0.006	-0.020	23.990	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	83	SER	0	-0.025	-0.049	26.538	0.003	0.003	0.000	0.000	0.000	0.000
104	A	84	ALA	0	0.037	0.028	23.463	0.006	0.006	0.000	0.000	0.000	0.000
105	A	85	LEU	0	-0.015	0.011	25.027	0.008	0.008	0.000	0.000	0.000	0.000
106	A	86	GLY	0	-0.013	-0.008	27.908	0.003	0.003	0.000	0.000	0.000	0.000
107	A	87	PRO	0	-0.014	-0.004	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	88	TYR	0	-0.033	-0.024	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	89	LYS	1	0.839	0.911	32.975	0.013	0.013	0.000	0.000	0.000	0.000
110	A	90	GLY	0	0.092	0.034	34.213	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	91	GLY	0	-0.037	-0.015	36.769	0.002	0.002	0.000	0.000	0.000	0.000
112	A	92	LEU	0	-0.028	-0.007	38.934	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	93	ARG	1	0.860	0.916	40.236	0.043	0.043	0.000	0.000	0.000	0.000
114	A	94	PHE	0	-0.070	-0.019	42.611	0.000	0.000	0.000	0.000	0.000	0.000
115	A	95	HIS	0	0.091	0.026	44.322	0.002	0.002	0.000	0.000	0.000	0.000
116	A	96	PRO	0	0.007	0.024	44.654	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	97	SER	0	0.032	0.016	42.510	0.000	0.000	0.000	0.000	0.000	0.000
118	A	98	VAL	0	-0.096	-0.037	39.523	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	99	ASN	0	-0.013	-0.013	36.411	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	100	LEU	0	0.057	0.015	31.468	0.001	0.001	0.000	0.000	0.000	0.000
121	A	101	SER	0	0.044	0.014	32.224	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	102	ILE	0	-0.032	-0.011	32.807	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	103	VAL	0	-0.057	-0.030	34.353	0.001	0.001	0.000	0.000	0.000	0.000
124	A	104	LYS	1	0.799	0.887	25.969	0.099	0.099	0.000	0.000	0.000	0.000
125	A	105	PHE	0	0.024	0.003	30.037	0.000	0.000	0.000	0.000	0.000	0.000
126	A	106	LEU	0	-0.038	-0.023	31.117	0.000	0.000	0.000	0.000	0.000	0.000
127	A	107	GLY	0	-0.012	-0.008	31.584	0.004	0.004	0.000	0.000	0.000	0.000
128	A	108	PHE	0	0.042	0.020	22.747	0.004	0.004	0.000	0.000	0.000	0.000
129	A	109	GLU	-1	-0.847	-0.926	28.100	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	110	GLN	0	-0.072	-0.048	30.290	0.005	0.005	0.000	0.000	0.000	0.000
131	A	111	ILE	0	-0.005	0.023	25.205	0.007	0.007	0.000	0.000	0.000	0.000
132	A	112	PHE	0	0.044	0.021	22.869	0.008	0.008	0.000	0.000	0.000	0.000
133	A	113	LYS	1	0.887	0.960	27.479	0.050	0.050	0.000	0.000	0.000	0.000
134	A	114	ASN	0	-0.049	-0.043	31.038	0.003	0.003	0.000	0.000	0.000	0.000
135	A	115	SER	0	-0.036	-0.007	25.617	0.010	0.010	0.000	0.000	0.000	0.000
136	A	116	LEU	0	0.021	0.003	27.945	0.007	0.007	0.000	0.000	0.000	0.000
137	A	117	THR	0	-0.082	-0.048	30.025	0.005	0.005	0.000	0.000	0.000	0.000
138	A	118	GLY	0	0.028	0.028	31.069	0.003	0.003	0.000	0.000	0.000	0.000
139	A	119	LEU	0	-0.021	-0.016	31.522	0.005	0.005	0.000	0.000	0.000	0.000
140	A	120	SER	0	0.010	0.008	31.260	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	121	MET	0	-0.093	-0.039	31.313	0.000	0.000	0.000	0.000	0.000	0.000
142	A	122	GLY	0	0.089	0.073	29.106	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	123	GLY	0	-0.003	-0.007	29.317	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	124	GLY	0	0.024	-0.001	30.266	0.000	0.000	0.000	0.000	0.000	0.000
145	A	125	LYS	1	0.797	0.915	32.417	0.037	0.037	0.000	0.000	0.000	0.000
146	A	126	GLY	0	0.038	0.009	35.397	0.001	0.001	0.000	0.000	0.000	0.000
147	A	127	GLY	0	0.011	0.002	38.086	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	128	SER	0	-0.047	-0.045	41.123	0.002	0.002	0.000	0.000	0.000	0.000
149	A	129	ASP	-1	-0.751	-0.852	43.331	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	130	PHE	0	0.007	-0.004	45.024	0.000	0.000	0.000	0.000	0.000	0.000
151	A	131	ASP	-1	-0.773	-0.887	47.620	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	132	PRO	0	0.033	0.014	49.534	0.001	0.001	0.000	0.000	0.000	0.000
153	A	133	LYS	1	0.801	0.884	49.519	0.031	0.031	0.000	0.000	0.000	0.000
154	A	134	GLY	0	0.000	-0.007	54.714	0.000	0.000	0.000	0.000	0.000	0.000
155	A	135	LYS	1	0.823	0.935	53.501	0.023	0.023	0.000	0.000	0.000	0.000
156	A	136	SER	0	-0.026	-0.044	57.784	0.000	0.000	0.000	0.000	0.000	0.000
157	A	137	ASP	-1	-0.774	-0.878	58.126	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	138	ASN	0	-0.006	-0.009	57.999	0.001	0.001	0.000	0.000	0.000	0.000
159	A	139	GLU	-1	-0.797	-0.888	56.669	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	140	ILE	0	0.011	0.012	52.785	0.000	0.000	0.000	0.000	0.000	0.000
161	A	141	LEU	0	-0.007	0.014	53.348	0.000	0.000	0.000	0.000	0.000	0.000
162	A	142	LYS	1	0.783	0.883	54.195	0.013	0.013	0.000	0.000	0.000	0.000
163	A	143	PHE	0	0.000	0.000	46.576	0.000	0.000	0.000	0.000	0.000	0.000
164	A	144	CYS	0	-0.028	-0.018	49.514	0.000	0.000	0.000	0.000	0.000	0.000
165	A	145	GLN	0	-0.010	-0.013	49.514	0.001	0.001	0.000	0.000	0.000	0.000
166	A	146	ALA	0	0.013	-0.001	50.257	0.001	0.001	0.000	0.000	0.000	0.000
167	A	147	PHE	0	-0.020	-0.027	42.303	0.000	0.000	0.000	0.000	0.000	0.000
168	A	148	MET	0	-0.011	0.004	44.822	0.000	0.000	0.000	0.000	0.000	0.000
169	A	149	ASN	0	0.022	0.010	46.359	0.002	0.002	0.000	0.000	0.000	0.000
170	A	150	GLU	-1	-0.826	-0.871	41.440	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	151	LEU	0	0.010	-0.004	39.536	0.001	0.001	0.000	0.000	0.000	0.000
172	A	152	TYR	0	0.018	-0.010	41.498	0.001	0.001	0.000	0.000	0.000	0.000
173	A	153	ARG	1	0.786	0.890	40.036	0.009	0.009	0.000	0.000	0.000	0.000
174	A	154	HIS	0	-0.040	-0.020	36.968	0.001	0.001	0.000	0.000	0.000	0.000
175	A	155	ILE	0	-0.043	-0.012	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	156	GLY	0	0.017	0.000	39.402	0.002	0.002	0.000	0.000	0.000	0.000
177	A	157	PRO	0	-0.039	-0.020	38.990	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	158	CYS	0	0.013	0.000	36.771	0.000	0.000	0.000	0.000	0.000	0.000
179	A	159	THR	0	-0.017	0.001	34.285	0.002	0.002	0.000	0.000	0.000	0.000
180	A	160	ASP	-1	-0.720	-0.818	34.278	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	161	VAL	0	0.019	0.026	36.525	0.001	0.001	0.000	0.000	0.000	0.000
182	A	162	PRO	0	0.008	0.009	39.239	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	163	ALA	0	0.014	0.005	40.388	0.002	0.002	0.000	0.000	0.000	0.000
184	A	164	GLY	0	0.059	0.019	42.584	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	165	ASP	-1	-0.819	-0.873	40.667	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	166	ILE	0	0.004	-0.004	43.503	0.002	0.002	0.000	0.000	0.000	0.000
187	A	167	GLY	0	0.031	0.013	45.396	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	168	VAL	0	-0.052	-0.021	45.296	0.002	0.002	0.000	0.000	0.000	0.000
189	A	169	GLY	0	0.089	0.040	47.200	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	170	GLY	0	-0.013	-0.022	49.979	0.001	0.001	0.000	0.000	0.000	0.000
191	A	171	ARG	1	0.823	0.904	52.066	0.017	0.017	0.000	0.000	0.000	0.000
192	A	172	GLU	-1	-0.742	-0.860	49.402	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	173	ILE	0	-0.003	-0.005	46.746	0.001	0.001	0.000	0.000	0.000	0.000
194	A	174	GLY	0	0.023	0.002	49.158	0.001	0.001	0.000	0.000	0.000	0.000
195	A	175	TYR	0	-0.056	-0.056	52.475	0.002	0.002	0.000	0.000	0.000	0.000
196	A	176	LEU	0	-0.026	-0.006	45.927	0.001	0.001	0.000	0.000	0.000	0.000
197	A	177	TYR	0	-0.008	-0.031	48.125	0.001	0.001	0.000	0.000	0.000	0.000
198	A	178	GLY	0	-0.020	-0.015	49.841	0.002	0.002	0.000	0.000	0.000	0.000
199	A	179	GLN	0	0.004	-0.007	50.600	0.002	0.002	0.000	0.000	0.000	0.000
200	A	180	TYR	0	0.022	0.008	44.018	0.001	0.001	0.000	0.000	0.000	0.000
201	A	181	LYS	1	0.921	0.974	48.789	0.002	0.002	0.000	0.000	0.000	0.000
202	A	182	LYS	1	0.891	0.951	51.093	0.000	0.000	0.000	0.000	0.000	0.000
203	A	183	ILE	0	-0.039	-0.012	48.536	0.001	0.001	0.000	0.000	0.000	0.000
204	A	184	VAL	0	0.000	-0.003	45.705	0.001	0.001	0.000	0.000	0.000	0.000
205	A	185	ASN	0	-0.054	-0.016	48.740	0.001	0.001	0.000	0.000	0.000	0.000
206	A	186	SER	0	0.020	0.017	48.300	0.001	0.001	0.000	0.000	0.000	0.000
207	A	187	PHE	0	-0.002	-0.001	49.867	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	188	ASN	0	0.027	0.015	45.688	0.000	0.000	0.000	0.000	0.000	0.000
209	A	189	GLY	0	0.094	0.043	44.621	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	190	THR	0	-0.028	-0.022	41.858	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	191	LEU	0	-0.002	0.009	42.585	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	192	THR	0	-0.027	0.003	41.609	0.001	0.001	0.000	0.000	0.000	0.000
213	A	193	GLY	0	0.046	0.020	44.387	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	194	LYS	1	0.775	0.889	46.498	0.001	0.001	0.000	0.000	0.000	0.000
215	A	196	ASN	0	0.050	0.019	49.749	0.000	0.000	0.000	0.000	0.000	0.000
216	A	197	VAL	0	0.047	0.025	52.730	0.001	0.001	0.000	0.000	0.000	0.000
217	A	198	LYS	1	0.892	0.938	53.934	0.005	0.005	0.000	0.000	0.000	0.000
218	A	199	TRP	0	0.000	0.001	51.207	0.000	0.000	0.000	0.000	0.000	0.000
219	A	200	GLY	0	0.090	0.049	50.338	0.000	0.000	0.000	0.000	0.000	0.000
220	A	201	GLY	0	-0.064	-0.005	48.842	0.000	0.000	0.000	0.000	0.000	0.000
221	A	202	SER	0	0.047	0.001	46.759	0.002	0.002	0.000	0.000	0.000	0.000
222	A	203	ASN	0	-0.011	-0.020	48.865	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	204	LEU	0	-0.014	0.006	47.793	0.000	0.000	0.000	0.000	0.000	0.000
224	A	205	ARG	1	0.841	0.921	47.039	0.010	0.010	0.000	0.000	0.000	0.000
225	A	206	VAL	0	-0.031	-0.003	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	207	GLU	-1	-0.730	-0.860	48.470	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	208	ALA	0	-0.031	-0.002	43.621	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	209	THR	0	-0.012	-0.020	41.548	0.000	0.000	0.000	0.000	0.000	0.000
229	A	210	GLY	0	0.048	0.035	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	211	TYR	0	-0.015	-0.038	45.592	0.000	0.000	0.000	0.000	0.000	0.000
231	A	212	GLY	0	0.029	0.008	41.869	0.000	0.000	0.000	0.000	0.000	0.000
232	A	213	LEU	0	-0.012	0.016	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	214	VAL	0	0.001	0.003	42.012	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	215	TYR	0	-0.047	-0.075	42.182	0.000	0.000	0.000	0.000	0.000	0.000
235	A	216	PHE	0	0.043	0.023	34.015	0.000	0.000	0.000	0.000	0.000	0.000
236	A	217	VAL	0	0.020	0.004	39.579	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	218	LEU	0	-0.025	-0.003	41.411	0.000	0.000	0.000	0.000	0.000	0.000
238	A	219	GLU	-1	-0.820	-0.890	38.713	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	220	VAL	0	0.021	0.006	36.934	0.000	0.000	0.000	0.000	0.000	0.000
240	A	221	LEU	0	0.005	0.019	39.072	0.000	0.000	0.000	0.000	0.000	0.000
241	A	222	LYS	1	0.895	0.939	41.898	0.012	0.012	0.000	0.000	0.000	0.000
242	A	223	SER	0	-0.094	-0.057	37.383	0.000	0.000	0.000	0.000	0.000	0.000
243	A	224	LEU	0	-0.020	-0.004	38.755	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	225	ASN	0	-0.045	-0.020	41.000	0.001	0.001	0.000	0.000	0.000	0.000
245	A	226	ILE	0	0.015	0.009	43.416	0.000	0.000	0.000	0.000	0.000	0.000
246	A	227	PRO	0	-0.018	-0.015	46.239	0.000	0.000	0.000	0.000	0.000	0.000
247	A	228	VAL	0	0.047	0.029	47.350	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	229	GLU	-1	-0.800	-0.892	48.860	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	230	LYS	1	0.825	0.898	51.653	0.015	0.015	0.000	0.000	0.000	0.000
250	A	231	GLN	0	-0.049	-0.016	47.718	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	232	THR	0	-0.003	-0.005	51.202	0.002	0.002	0.000	0.000	0.000	0.000
252	A	233	ALA	0	-0.018	-0.013	49.659	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	234	VAL	0	-0.003	0.011	49.433	0.001	0.001	0.000	0.000	0.000	0.000
254	A	235	VAL	0	0.000	-0.008	48.153	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	236	SER	0	-0.028	-0.030	46.990	0.001	0.001	0.000	0.000	0.000	0.000
256	A	237	GLY	0	0.001	-0.010	48.931	0.000	0.000	0.000	0.000	0.000	0.000
257	A	238	SER	0	0.016	-0.030	50.569	0.001	0.001	0.000	0.000	0.000	0.000
258	A	239	GLY	0	0.031	0.028	49.986	0.001	0.001	0.000	0.000	0.000	0.000
259	A	240	ASN	0	-0.064	-0.058	48.542	0.000	0.000	0.000	0.000	0.000	0.000
260	A	241	VAL	0	-0.027	-0.015	43.901	0.001	0.001	0.000	0.000	0.000	0.000
261	A	242	ALA	0	0.050	0.030	47.055	0.000	0.000	0.000	0.000	0.000	0.000
262	A	243	LEU	0	0.015	0.016	49.178	0.001	0.001	0.000	0.000	0.000	0.000
263	A	244	TYR	0	0.037	0.010	49.440	0.001	0.001	0.000	0.000	0.000	0.000
264	A	245	CYS	0	-0.050	-0.003	46.482	0.001	0.001	0.000	0.000	0.000	0.000
265	A	246	VAL	0	0.032	0.011	48.578	0.001	0.001	0.000	0.000	0.000	0.000
266	A	247	GLN	0	-0.006	-0.002	51.975	0.001	0.001	0.000	0.000	0.000	0.000
267	A	248	LYS	1	0.841	0.924	48.509	0.011	0.011	0.000	0.000	0.000	0.000
268	A	249	LEU	0	-0.010	-0.009	47.546	0.000	0.000	0.000	0.000	0.000	0.000
269	A	250	LEU	0	0.012	0.011	51.077	0.001	0.001	0.000	0.000	0.000	0.000
270	A	251	HIS	0	-0.038	-0.012	52.743	0.000	0.000	0.000	0.000	0.000	0.000
271	A	252	LEU	0	-0.028	-0.013	48.236	0.001	0.001	0.000	0.000	0.000	0.000
272	A	253	ASN	0	-0.053	-0.035	52.622	0.000	0.000	0.000	0.000	0.000	0.000
273	A	254	VAL	0	-0.009	0.010	49.651	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	255	LYS	1	0.932	0.976	52.995	0.020	0.020	0.000	0.000	0.000	0.000
275	A	256	VAL	0	-0.018	-0.011	51.896	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	257	LEU	0	-0.015	0.002	54.211	0.001	0.001	0.000	0.000	0.000	0.000
277	A	258	THR	0	-0.007	-0.006	52.688	0.001	0.001	0.000	0.000	0.000	0.000
278	A	259	LEU	0	0.051	0.037	52.040	0.000	0.000	0.000	0.000	0.000	0.000
279	A	260	SER	0	-0.005	-0.007	51.594	0.000	0.000	0.000	0.000	0.000	0.000
280	A	261	ASP	-1	-0.776	-0.869	53.699	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	262	SER	0	-0.031	-0.025	53.339	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	263	ASN	0	0.028	0.020	54.341	0.001	0.001	0.000	0.000	0.000	0.000
283	A	264	GLY	0	0.066	0.078	55.743	0.001	0.001	0.000	0.000	0.000	0.000
284	A	265	TYR	0	-0.044	-0.020	54.412	0.000	0.000	0.000	0.000	0.000	0.000
285	A	266	VAL	0	-0.011	-0.002	56.408	0.001	0.001	0.000	0.000	0.000	0.000
286	A	267	TYR	0	0.050	0.006	57.364	0.000	0.000	0.000	0.000	0.000	0.000
287	A	268	GLU	-1	-0.654	-0.763	59.207	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	269	PRO	0	-0.015	-0.007	59.937	0.000	0.000	0.000	0.000	0.000	0.000
289	A	270	ASN	0	-0.008	-0.017	60.870	0.000	0.000	0.000	0.000	0.000	0.000
290	A	271	GLY	0	0.021	0.016	58.661	0.000	0.000	0.000	0.000	0.000	0.000
291	A	272	PHE	0	-0.069	-0.030	55.622	0.001	0.001	0.000	0.000	0.000	0.000
292	A	273	THR	0	0.012	0.001	59.557	0.000	0.000	0.000	0.000	0.000	0.000
293	A	274	HIS	0	-0.031	-0.036	57.380	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	275	GLU	-1	-0.843	-0.925	60.759	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	276	ASN	0	0.035	0.019	61.540	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	277	LEU	0	0.000	0.008	54.988	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	278	GLU	-1	-0.802	-0.899	58.576	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	279	PHE	0	0.019	-0.008	60.671	0.000	0.000	0.000	0.000	0.000	0.000
299	A	280	LEU	0	-0.022	-0.012	57.883	0.000	0.000	0.000	0.000	0.000	0.000
300	A	281	ILE	0	0.002	0.001	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	282	ASP	-1	-0.913	-0.955	57.930	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	283	LEU	0	-0.050	-0.025	60.963	0.000	0.000	0.000	0.000	0.000	0.000
303	A	284	LYN	0	-0.085	-0.030	59.135	0.000	0.000	0.000	0.000	0.000	0.000
304	A	285	GLU	-1	-0.775	-0.875	52.505	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	286	GLU	-1	-0.880	-0.928	57.192	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	287	LYS	1	0.801	0.891	59.383	0.016	0.016	0.000	0.000	0.000	0.000
307	A	288	LYS	1	0.720	0.852	56.599	0.016	0.016	0.000	0.000	0.000	0.000
308	A	289	GLY	0	0.011	0.013	59.880	0.000	0.000	0.000	0.000	0.000	0.000
309	A	290	ARG	1	0.854	0.922	57.570	0.022	0.022	0.000	0.000	0.000	0.000
310	A	291	ILE	0	0.017	0.013	56.238	0.001	0.001	0.000	0.000	0.000	0.000
311	A	292	LYS	1	0.804	0.889	59.837	0.024	0.024	0.000	0.000	0.000	0.000
312	A	293	GLU	-1	-0.730	-0.857	63.024	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	294	TYR	0	-0.023	-0.042	61.849	0.001	0.001	0.000	0.000	0.000	0.000
314	A	295	LEU	0	0.008	0.000	63.980	0.001	0.001	0.000	0.000	0.000	0.000
315	A	296	ASN	0	-0.083	-0.035	66.797	0.000	0.000	0.000	0.000	0.000	0.000
316	A	297	HIS	1	0.810	0.921	65.887	0.014	0.014	0.000	0.000	0.000	0.000
317	A	298	SER	0	0.000	-0.020	65.171	0.001	0.001	0.000	0.000	0.000	0.000
318	A	299	SER	0	0.024	0.007	67.397	0.000	0.000	0.000	0.000	0.000	0.000
319	A	300	THR	0	-0.074	-0.037	65.233	0.000	0.000	0.000	0.000	0.000	0.000
320	A	301	ALA	0	-0.011	0.004	63.411	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	302	LYS	1	0.839	0.920	62.729	0.019	0.019	0.000	0.000	0.000	0.000
322	A	303	TYR	0	0.013	-0.035	59.203	0.000	0.000	0.000	0.000	0.000	0.000
323	A	304	PHE	0	0.019	0.024	58.368	0.001	0.001	0.000	0.000	0.000	0.000
324	A	305	PRO	0	-0.025	-0.027	58.518	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	306	ASN	0	-0.036	-0.040	56.610	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	307	GLU	-1	-0.862	-0.907	54.985	-0.031	-0.031	0.000	0.000	0.000	0.000
327	A	308	LYS	1	0.816	0.890	46.815	0.046	0.046	0.000	0.000	0.000	0.000
328	A	309	PRO	0	0.018	-0.012	50.437	0.000	0.000	0.000	0.000	0.000	0.000
329	A	310	TRP	0	-0.090	-0.050	46.777	0.001	0.001	0.000	0.000	0.000	0.000
330	A	311	GLY	0	0.021	0.020	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	312	VAL	0	-0.050	-0.020	52.598	0.001	0.001	0.000	0.000	0.000	0.000
332	A	313	PRO	0	0.009	-0.002	51.961	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	314	CYS	0	-0.075	-0.024	49.194	0.001	0.001	0.000	0.000	0.000	0.000
334	A	315	THR	0	0.057	0.036	48.010	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	316	LEU	0	-0.029	-0.016	44.640	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	317	ALA	0	0.037	0.021	44.498	0.001	0.001	0.000	0.000	0.000	0.000
337	A	318	PHE	0	0.033	-0.001	43.825	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	319	PRO	0	0.054	0.025	42.334	0.002	0.002	0.000	0.000	0.000	0.000
339	A	320	CYS	0	-0.048	-0.022	43.124	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	321	ALA	0	-0.024	0.005	45.450	0.002	0.002	0.000	0.000	0.000	0.000
341	A	322	THR	0	-0.030	-0.032	44.481	0.000	0.000	0.000	0.000	0.000	0.000
342	A	323	GLN	0	0.015	0.002	37.561	0.002	0.002	0.000	0.000	0.000	0.000
343	A	324	ASN	0	-0.022	-0.020	38.735	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	325	ASP	-1	-0.772	-0.839	41.408	-0.039	-0.039	0.000	0.000	0.000	0.000
345	A	326	VAL	0	0.053	0.015	41.767	0.002	0.002	0.000	0.000	0.000	0.000
346	A	327	ASP	-1	-0.794	-0.883	41.575	-0.054	-0.054	0.000	0.000	0.000	0.000
347	A	328	LEU	0	0.065	0.014	40.414	0.002	0.002	0.000	0.000	0.000	0.000
348	A	329	ASP	-1	-0.793	-0.893	42.717	-0.052	-0.052	0.000	0.000	0.000	0.000
349	A	330	GLN	0	-0.006	-0.009	45.899	0.004	0.004	0.000	0.000	0.000	0.000
350	A	331	ALA	0	0.044	0.033	41.927	0.002	0.002	0.000	0.000	0.000	0.000
351	A	332	LYS	1	0.819	0.900	44.013	0.056	0.056	0.000	0.000	0.000	0.000
352	A	333	LEU	0	-0.075	-0.033	45.956	0.002	0.002	0.000	0.000	0.000	0.000
353	A	334	LEU	0	0.054	0.022	44.943	0.002	0.002	0.000	0.000	0.000	0.000
354	A	335	GLN	0	0.011	0.008	43.171	0.002	0.002	0.000	0.000	0.000	0.000
355	A	336	LYS	1	0.889	0.949	45.528	0.040	0.040	0.000	0.000	0.000	0.000
356	A	337	ASN	0	-0.064	-0.037	48.885	0.003	0.003	0.000	0.000	0.000	0.000
357	A	338	GLY	0	0.019	0.027	47.650	0.002	0.002	0.000	0.000	0.000	0.000
358	A	339	CYS	0	-0.043	-0.013	45.427	0.001	0.001	0.000	0.000	0.000	0.000
359	A	340	ILE	0	0.029	0.012	43.290	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	341	LEU	0	-0.048	-0.015	40.189	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	342	VAL	0	0.037	0.018	39.520	0.002	0.002	0.000	0.000	0.000	0.000
362	A	343	GLY	0	0.031	-0.004	39.244	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	344	GLU	-1	-0.822	-0.886	35.559	-0.060	-0.060	0.000	0.000	0.000	0.000
364	A	345	GLY	0	0.040	-0.015	39.631	0.002	0.002	0.000	0.000	0.000	0.000
365	A	346	ALA	0	-0.063	-0.022	41.823	0.002	0.002	0.000	0.000	0.000	0.000
366	A	347	ASN	0	-0.036	-0.037	36.295	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	348	MET	0	0.049	0.026	35.091	0.001	0.001	0.000	0.000	0.000	0.000
368	A	349	PRO	0	0.009	0.017	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	350	SER	0	-0.037	-0.022	37.290	0.003	0.003	0.000	0.000	0.000	0.000
370	A	351	THR	0	0.035	0.006	37.112	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	352	VAL	0	0.029	0.008	32.357	0.001	0.001	0.000	0.000	0.000	0.000
372	A	353	ASP	-1	-0.873	-0.941	34.991	-0.084	-0.084	0.000	0.000	0.000	0.000
373	A	354	ALA	0	-0.040	-0.016	37.246	0.002	0.002	0.000	0.000	0.000	0.000
374	A	355	ILE	0	-0.015	0.003	32.797	0.002	0.002	0.000	0.000	0.000	0.000
375	A	356	ASN	0	0.009	0.003	32.432	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	357	LEU	0	-0.013	-0.001	34.842	0.001	0.001	0.000	0.000	0.000	0.000
377	A	358	PHE	0	-0.005	-0.020	37.347	0.003	0.003	0.000	0.000	0.000	0.000
378	A	359	LYS	1	0.853	0.917	29.208	0.098	0.098	0.000	0.000	0.000	0.000
379	A	360	SER	0	-0.040	-0.012	35.006	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	361	ASN	0	-0.062	-0.036	36.452	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	363	ASN	0	-0.043	-0.015	36.133	0.001	0.001	0.000	0.000	0.000	0.000
382	A	364	ILE	0	-0.042	0.004	37.693	0.004	0.004	0.000	0.000	0.000	0.000
383	A	365	ILE	0	0.008	-0.001	36.851	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	366	TYR	0	-0.005	-0.030	33.787	0.002	0.002	0.000	0.000	0.000	0.000
385	A	367	CYS	0	-0.030	-0.007	34.374	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	368	PRO	0	0.038	0.032	31.253	0.001	0.001	0.000	0.000	0.000	0.000
387	A	369	SER	0	0.038	-0.004	34.160	0.004	0.004	0.000	0.000	0.000	0.000
388	A	370	LYS	1	0.789	0.883	27.600	0.093	0.093	0.000	0.000	0.000	0.000
389	A	371	ALA	0	0.032	0.011	32.093	0.003	0.003	0.000	0.000	0.000	0.000
390	A	372	ALA	0	0.031	0.024	33.898	0.005	0.005	0.000	0.000	0.000	0.000
391	A	373	ASN	0	0.003	0.010	36.896	0.001	0.001	0.000	0.000	0.000	0.000
392	A	374	ALA	0	-0.003	-0.003	35.097	0.001	0.001	0.000	0.000	0.000	0.000
393	A	375	GLY	0	0.076	0.020	37.105	0.003	0.003	0.000	0.000	0.000	0.000
394	A	376	GLY	0	0.013	0.011	40.248	0.003	0.003	0.000	0.000	0.000	0.000
395	A	377	VAL	0	-0.016	-0.011	35.024	0.002	0.002	0.000	0.000	0.000	0.000
396	A	378	ALA	0	0.039	0.028	37.832	0.003	0.003	0.000	0.000	0.000	0.000
397	A	379	ILE	0	0.006	-0.001	38.662	0.003	0.003	0.000	0.000	0.000	0.000
398	A	380	SER	0	-0.042	-0.014	39.547	0.002	0.002	0.000	0.000	0.000	0.000
399	A	381	GLY	0	0.099	0.023	38.282	0.002	0.002	0.000	0.000	0.000	0.000
400	A	382	LEU	0	0.006	-0.002	39.184	0.004	0.004	0.000	0.000	0.000	0.000
401	A	383	GLU	-1	-0.803	-0.874	42.052	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	384	MET	0	0.000	0.011	36.784	0.001	0.001	0.000	0.000	0.000	0.000
403	A	385	SER	0	0.003	0.008	40.833	0.003	0.003	0.000	0.000	0.000	0.000
404	A	386	GLN	0	-0.043	-0.034	42.325	0.002	0.002	0.000	0.000	0.000	0.000
405	A	387	ASN	0	-0.037	-0.036	44.948	0.000	0.000	0.000	0.000	0.000	0.000
406	A	388	PHE	0	-0.024	-0.023	39.098	0.001	0.001	0.000	0.000	0.000	0.000
407	A	389	GLN	0	-0.008	0.000	43.065	0.001	0.001	0.000	0.000	0.000	0.000
408	A	390	PHE	0	-0.050	-0.011	46.711	0.000	0.000	0.000	0.000	0.000	0.000
409	A	391	SER	0	0.002	0.000	48.981	0.000	0.000	0.000	0.000	0.000	0.000
410	A	392	HIS	0	-0.016	-0.017	50.033	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	393	TRP	0	0.023	0.009	42.821	0.000	0.000	0.000	0.000	0.000	0.000
412	A	394	THR	0	0.023	0.005	50.551	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	395	ARG	1	0.878	0.912	50.870	0.007	0.007	0.000	0.000	0.000	0.000
414	A	396	GLU	-1	-0.787	-0.885	50.420	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	397	THR	0	-0.024	-0.025	47.812	0.001	0.001	0.000	0.000	0.000	0.000
416	A	398	VAL	0	-0.040	-0.017	45.563	0.001	0.001	0.000	0.000	0.000	0.000
417	A	399	ASP	-1	-0.735	-0.852	45.525	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	400	GLU	-1	-0.836	-0.903	45.698	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	401	LYS	1	0.901	0.970	42.250	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	402	LEU	0	-0.039	0.000	41.053	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	403	LYS	1	0.785	0.877	40.928	0.004	0.004	0.000	0.000	0.000	0.000
422	A	404	GLU	-1	-0.912	-0.939	38.012	0.006	0.006	0.000	0.000	0.000	0.000
423	A	405	ILE	0	0.023	0.010	35.883	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	406	MET	0	-0.083	-0.024	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	407	ARG	1	0.893	0.943	36.668	0.002	0.002	0.000	0.000	0.000	0.000
426	A	408	ASN	0	-0.029	-0.031	33.397	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	409	ILE	0	-0.002	0.008	31.993	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	410	PHE	0	0.012	0.004	31.748	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	411	ILE	0	0.004	0.010	30.876	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	412	ALA	0	0.075	0.044	27.850	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	413	CYS	0	-0.075	-0.028	27.414	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	414	SER	0	-0.006	-0.011	28.329	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	415	GLU	-1	-0.929	-0.967	26.546	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	416	ASN	0	-0.028	-0.030	22.678	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	417	ALA	0	0.019	0.011	24.014	-0.012	-0.012	0.000	0.000	0.000	0.000
436	A	417	LEU	0	-0.042	-0.009	26.465	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	418	LYS	1	0.945	0.972	18.538	0.021	0.021	0.000	0.000	0.000	0.000
438	A	419	TYR	0	0.014	0.020	16.886	0.006	0.006	0.000	0.000	0.000	0.000
439	A	420	THR	0	0.032	-0.003	21.502	-0.006	-0.006	0.000	0.000	0.000	0.000
440	A	421	LYS	1	0.839	0.924	20.989	0.099	0.099	0.000	0.000	0.000	0.000
441	A	422	ASN	0	0.037	0.021	26.317	0.002	0.002	0.000	0.000	0.000	0.000
442	A	423	LYS	1	0.903	0.975	28.691	0.037	0.037	0.000	0.000	0.000	0.000
443	A	424	TYR	0	-0.007	-0.038	30.490	0.004	0.004	0.000	0.000	0.000	0.000
444	A	425	ASP	-1	-0.776	-0.864	28.199	-0.096	-0.096	0.000	0.000	0.000	0.000
445	A	426	LEU	0	0.012	-0.016	28.746	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	427	GLN	0	-0.037	-0.016	28.526	0.005	0.005	0.000	0.000	0.000	0.000
447	A	428	ALA	0	0.050	0.022	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	429	GLY	0	-0.010	-0.003	24.851	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	430	ALA	0	0.002	-0.017	26.042	0.004	0.004	0.000	0.000	0.000	0.000
450	A	431	ASN	0	0.000	-0.020	23.954	0.010	0.010	0.000	0.000	0.000	0.000
451	A	432	ILE	0	0.013	-0.007	20.135	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	433	ALA	0	-0.026	-0.006	21.939	0.006	0.006	0.000	0.000	0.000	0.000
453	A	434	GLY	0	0.005	-0.001	24.395	0.009	0.009	0.000	0.000	0.000	0.000
454	A	435	PHE	0	0.011	0.013	16.725	0.007	0.007	0.000	0.000	0.000	0.000
455	A	436	LEU	0	-0.011	-0.005	17.507	0.002	0.002	0.000	0.000	0.000	0.000
456	A	437	LYS	1	0.885	0.953	20.054	0.012	0.012	0.000	0.000	0.000	0.000
457	A	438	VAL	0	-0.013	0.010	21.963	0.014	0.014	0.000	0.000	0.000	0.000
458	A	439	ALA	0	0.018	0.007	16.919	0.010	0.010	0.000	0.000	0.000	0.000
459	A	440	GLU	-1	-0.869	-0.932	16.677	0.033	0.033	0.000	0.000	0.000	0.000
460	A	441	SER	0	0.020	-0.004	18.290	0.027	0.027	0.000	0.000	0.000	0.000
461	A	442	TYR	0	-0.021	-0.015	16.852	0.012	0.012	0.000	0.000	0.000	0.000
462	A	443	ILE	0	-0.035	-0.011	13.361	0.015	0.015	0.000	0.000	0.000	0.000
463	A	444	GLU	-1	-0.959	-0.974	16.701	0.163	0.163	0.000	0.000	0.000	0.000
464	A	445	GLN	0	-0.046	-0.035	19.273	0.003	0.003	0.000	0.000	0.000	0.000
465	A	446	GLY	0	-0.026	0.009	17.707	0.000	0.000	0.000	0.000	0.000	0.000
466	A	447	CYS	0	-0.033	-0.042	16.487	-0.020	-0.020	0.000	0.000	0.000	0.000
467	A	448	PHE	0	-0.001	0.022	18.162	-0.014	-0.014	0.000	0.000	0.000	0.000

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