FMO DATABASE

FMODB ID: ZVJNN

Calculation Name: 2CSU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CSU

Chain ID: A

ChEMBL ID:

UniProt ID: O58493

Base Structure: X-ray

Registration Date: 2023-09-24

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	435
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7537498.013302
FMO2-HF: Nuclear repulsion	7369967.666303
FMO2-HF: Total energy	-167530.346999
FMO2-MP2: Total energy	-168016.717129

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-4.753	0.447	1.36	-2.825	-3.734	0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.750	-0.859	3.553	-4.013	-0.709	0.000	-1.635	-1.669	0.006
4	A	4	TYR	0	-0.012	-0.005	2.285	-0.511	0.619	1.316	-0.984	-1.461	-0.005
5	A	5	PHE	0	-0.001	-0.012	5.811	0.532	0.532	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.020	0.011	8.047	0.400	0.400	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.034	-0.015	9.327	0.471	0.471	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.008	0.024	10.260	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.970	0.975	10.405	0.218	0.218	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.017	0.014	12.972	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.032	-0.017	13.634	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.022	0.012	15.619	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.016	0.011	17.277	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.018	0.004	18.412	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.023	-0.003	21.387	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.026	0.014	23.759	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.004	-0.002	25.281	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.074	0.022	28.988	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.891	-0.935	32.118	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.053	-0.001	31.808	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.932	0.974	32.318	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.838	0.923	29.037	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.082	0.034	24.654	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.049	0.013	24.288	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.074	-0.020	25.344	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.753	-0.871	26.256	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.010	0.012	20.249	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.011	-0.014	22.336	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.845	0.909	23.789	0.075	0.075	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.025	-0.018	22.713	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.035	-0.013	17.686	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.871	0.947	21.490	0.065	0.065	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.956	-0.976	23.455	-0.183	-0.183	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.045	-0.021	14.237	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.901	0.932	20.511	0.184	0.184	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.855	0.950	13.603	0.739	0.739	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.042	0.006	16.270	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.840	0.937	17.304	0.069	0.069	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.020	0.018	17.702	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.045	-0.068	18.626	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.019	0.008	21.113	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	0.002	20.993	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.014	-0.044	23.887	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.037	0.018	27.137	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.824	0.910	29.317	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.862	-0.906	30.069	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.804	-0.880	30.696	0.067	0.067	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.871	-0.936	30.362	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.015	-0.006	27.591	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.052	-0.036	28.048	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.008	-0.008	30.663	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.062	-0.021	25.635	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.951	0.981	27.941	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.019	-0.014	26.382	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.010	-0.010	24.175	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.873	0.915	25.916	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.008	-0.016	23.377	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.013	-0.019	17.412	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.830	0.885	19.777	-0.302	-0.302	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.869	-0.931	21.537	0.154	0.154	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.077	-0.036	19.286	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.006	-0.006	20.808	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.801	-0.852	18.745	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.871	-0.925	14.039	0.323	0.323	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.034	-0.012	13.534	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.879	-0.957	8.551	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	0.012	9.137	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.034	0.024	11.472	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.004	-0.004	14.180	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.012	-0.008	16.685	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.019	0.007	18.781	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.008	0.024	21.982	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.003	-0.004	24.197	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.929	0.963	24.540	-0.163	-0.163	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.912	0.966	24.816	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.021	-0.009	25.280	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.029	19.285	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.891	0.939	20.010	-0.316	-0.316	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.822	-0.905	20.383	0.311	0.311	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.004	-0.011	20.343	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.012	0.019	13.803	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.017	-0.002	16.398	0.070	0.070	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.022	0.009	17.922	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.067	-0.040	14.442	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.036	0.000	13.660	0.048	0.048	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.856	-0.924	14.535	0.421	0.421	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.797	0.903	15.926	-0.264	-0.264	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.043	0.042	12.720	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.076	-0.041	10.984	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.893	0.955	5.768	-0.538	-0.538	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.010	0.006	7.483	0.375	0.375	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.006	-0.015	8.494	-0.149	-0.149	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.027	0.029	11.575	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.014	-0.002	13.645	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.013	0.001	16.643	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.067	-0.051	19.466	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.037	0.017	21.071	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.046	-0.034	23.633	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.015	-0.018	21.449	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.043	0.034	21.727	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.754	-0.870	23.040	0.096	0.096	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.074	-0.039	25.090	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.041	0.016	27.001	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.975	-0.987	26.651	0.157	0.157	0.000	0.000	0.000	0.000
105	A	105	GLH	0	-0.006	-0.050	26.444	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.049	0.028	25.513	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.889	0.928	22.408	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.968	1.005	21.485	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.817	-0.867	21.839	0.243	0.243	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.794	-0.901	18.006	0.266	0.266	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.810	0.896	17.413	-0.416	-0.416	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.835	-0.910	17.012	0.493	0.493	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.023	-0.006	16.613	0.052	0.052	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.005	11.770	0.072	0.072	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.838	-0.908	12.726	0.719	0.719	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.025	-0.021	14.325	0.078	0.078	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.010	-0.013	10.748	0.046	0.046	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.019	-0.027	9.171	0.165	0.165	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.896	0.974	10.467	-0.535	-0.535	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.037	-0.023	12.067	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.012	0.029	8.065	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.087	-0.020	6.811	0.234	0.234	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.725	0.812	3.940	-4.385	-3.619	0.044	-0.206	-0.604	0.002
124	A	124	ILE	0	0.000	-0.011	7.313	-0.482	-0.482	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.008	-0.004	8.782	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.016	0.037	11.628	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.072	-0.046	15.042	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.009	-0.028	17.510	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.050	0.010	16.546	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.030	-0.005	18.798	0.010	0.010	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.047	0.015	16.333	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.052	-0.023	11.461	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.067	-0.012	15.254	0.038	0.038	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.008	-0.041	13.035	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.024	0.000	15.933	0.023	0.023	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.009	-0.004	15.555	0.099	0.099	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.055	-0.036	14.819	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.868	-0.924	18.076	-0.306	-0.306	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.052	-0.009	13.312	0.041	0.041	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.085	0.044	17.745	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.025	0.024	15.834	0.050	0.050	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.006	-0.034	17.667	0.026	0.026	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.024	-0.009	20.400	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.014	0.000	22.653	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.038	0.018	24.385	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.019	0.003	21.486	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.011	0.002	22.498	0.015	0.015	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.860	0.914	23.985	0.190	0.190	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.924	0.962	20.639	0.421	0.421	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.019	0.012	21.692	0.032	0.032	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.037	-0.009	19.473	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.030	0.037	19.561	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.027	0.020	14.897	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.021	-0.018	17.029	0.042	0.042	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.003	0.006	12.963	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.024	0.002	16.670	0.042	0.042	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.045	0.016	18.430	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.025	0.024	19.656	0.033	0.033	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.018	-0.003	21.755	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.007	0.002	22.575	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.021	0.014	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.028	0.008	22.446	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.017	0.000	23.358	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.002	0.003	25.542	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.011	0.005	24.843	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.012	0.018	22.929	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.016	-0.026	25.912	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.710	0.843	29.414	0.174	0.174	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.008	-0.024	26.188	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.024	0.024	27.037	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.942	0.971	29.962	0.122	0.122	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.839	-0.896	31.733	-0.168	-0.168	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.857	-0.917	31.093	-0.215	-0.215	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.008	0.006	27.773	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.054	0.013	24.868	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.061	-0.035	19.854	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.011	-0.002	16.498	0.050	0.050	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.773	0.856	11.310	1.216	1.216	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.018	0.013	15.942	0.055	0.055	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.000	-0.002	11.710	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.011	0.016	14.911	0.052	0.052	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.053	0.003	12.825	0.018	0.018	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.029	15.190	0.070	0.070	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.065	-0.067	18.347	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.079	-0.015	13.540	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.024	-0.012	14.775	0.017	0.017	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.759	-0.847	8.759	1.886	1.886	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.012	0.018	6.323	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.803	-0.910	8.883	-0.258	-0.258	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.045	-0.002	10.125	-0.153	-0.153	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.038	-0.013	10.120	-0.150	-0.150	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.694	-0.824	4.978	0.945	0.945	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.001	0.002	6.532	-0.603	-0.603	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.040	-0.020	8.929	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.833	-0.911	6.336	-1.367	-1.367	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.043	-0.041	4.933	0.180	0.180	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.010	-0.007	6.957	0.136	0.136	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.037	-0.006	10.361	0.237	0.237	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.831	-0.914	8.738	-1.277	-1.277	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.052	-0.023	9.490	0.070	0.070	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.891	-0.947	11.483	-0.632	-0.632	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.888	-0.947	13.676	-1.034	-1.034	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.771	-0.813	13.296	-1.027	-1.027	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.962	0.978	16.144	0.431	0.431	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.016	0.016	18.831	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.016	0.001	13.590	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.008	0.018	17.678	0.058	0.058	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.021	-0.030	15.812	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.033	-0.030	19.722	0.027	0.027	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.033	-0.017	18.880	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.797	-0.898	21.354	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.035	-0.039	20.963	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.007	0.019	16.223	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.905	0.951	15.017	-0.155	-0.155	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.047	0.022	13.176	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.059	0.021	14.984	-0.050	-0.050	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.882	0.941	16.028	0.130	0.130	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.790	0.861	7.682	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.062	0.012	12.880	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	220	MET	0	0.003	0.020	14.348	-0.071	-0.071	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.830	-0.889	13.894	-0.267	-0.267	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.035	-0.009	9.931	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.029	0.009	12.706	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.840	0.911	15.552	0.244	0.244	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.796	0.889	9.576	0.861	0.861	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.048	0.017	11.834	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.057	-0.013	14.780	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.906	0.956	17.754	0.399	0.399	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.776	0.885	11.834	1.175	1.175	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.789	0.891	13.349	1.112	1.112	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.023	0.028	18.185	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.002	-0.011	15.476	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.016	-0.004	19.387	0.045	0.045	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.011	-0.005	20.720	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.006	0.024	22.399	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.791	0.894	23.532	0.102	0.102	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.043	0.033	25.495	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.010	-0.008	27.605	0.006	0.006	0.000	0.000	0.000	0.000
239	A	257	SER	0	0.016	-0.009	27.479	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	TRP	0	0.054	0.017	27.682	0.002	0.002	0.000	0.000	0.000	0.000
241	A	259	LYS	1	1.017	1.009	28.886	0.081	0.081	0.000	0.000	0.000	0.000
242	A	260	ILE	0	-0.021	-0.017	26.524	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	261	TYR	0	0.026	0.014	20.844	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	262	GLU	-1	-0.778	-0.889	24.674	-0.169	-0.169	0.000	0.000	0.000	0.000
245	A	263	ALA	0	-0.064	-0.030	26.399	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	264	ALA	0	-0.003	-0.008	22.537	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	265	PHE	0	0.014	-0.010	19.807	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	266	LYS	1	0.968	0.989	22.800	0.167	0.167	0.000	0.000	0.000	0.000
249	A	267	GLN	0	-0.020	-0.004	24.197	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	268	SER	0	-0.075	-0.039	18.971	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	269	GLY	0	0.071	0.033	19.927	-0.044	-0.044	0.000	0.000	0.000	0.000
252	A	270	VAL	0	-0.057	-0.004	19.059	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	271	LEU	0	-0.007	0.007	21.797	0.039	0.039	0.000	0.000	0.000	0.000
254	A	272	VAL	0	-0.018	-0.021	24.045	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	273	ALA	0	0.011	0.022	26.386	0.005	0.005	0.000	0.000	0.000	0.000
256	A	274	ASN	0	-0.067	-0.050	28.115	0.009	0.009	0.000	0.000	0.000	0.000
257	A	275	THR	0	0.003	-0.021	30.498	0.010	0.010	0.000	0.000	0.000	0.000
258	A	276	ILE	0	0.043	0.009	27.878	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.745	-0.852	28.548	-0.182	-0.182	0.000	0.000	0.000	0.000
260	A	278	GLU	-1	-0.743	-0.812	30.157	-0.174	-0.174	0.000	0.000	0.000	0.000
261	A	279	MET	0	-0.027	-0.016	23.773	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.026	-0.020	24.960	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	281	SER	0	-0.006	-0.016	26.842	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	282	MET	0	-0.055	-0.028	26.753	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	ALA	0	0.015	0.005	22.479	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	284	ARG	1	0.803	0.870	23.826	0.209	0.209	0.000	0.000	0.000	0.000
267	A	285	ALA	0	0.046	0.028	25.682	0.010	0.010	0.000	0.000	0.000	0.000
268	A	286	PHE	0	-0.040	-0.023	23.165	0.005	0.005	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.074	-0.039	23.929	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	288	GLN	0	-0.024	-0.013	25.871	0.018	0.018	0.000	0.000	0.000	0.000
271	A	289	PRO	0	0.066	0.046	26.887	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	290	LEU	0	-0.012	-0.014	24.551	0.010	0.010	0.000	0.000	0.000	0.000
273	A	291	PRO	0	0.003	0.014	28.726	0.010	0.010	0.000	0.000	0.000	0.000
274	A	292	ARG	1	0.951	0.967	31.958	0.172	0.172	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.020	0.011	34.002	0.009	0.009	0.000	0.000	0.000	0.000
276	A	294	ASN	0	-0.008	-0.011	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	295	LYS	1	0.876	0.946	37.240	0.140	0.140	0.000	0.000	0.000	0.000
278	A	296	VAL	0	0.015	0.005	37.893	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	297	ALA	0	0.019	0.016	40.417	0.009	0.009	0.000	0.000	0.000	0.000
280	A	298	ILE	0	0.014	0.002	41.747	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	299	MET	0	-0.016	0.020	43.222	0.004	0.004	0.000	0.000	0.000	0.000
282	A	300	THR	0	-0.028	-0.027	44.674	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	301	ASN	0	0.029	0.018	47.118	0.001	0.001	0.000	0.000	0.000	0.000
284	A	302	ALA	0	-0.007	-0.008	48.920	0.005	0.005	0.000	0.000	0.000	0.000
285	A	303	GLY	0	0.115	0.066	49.315	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	304	GLY	0	-0.042	-0.016	49.845	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	305	PRO	0	0.053	0.002	45.440	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	306	GLY	0	0.056	0.050	45.169	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	307	VAL	0	-0.034	-0.018	46.062	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	308	LEU	0	0.035	0.028	44.852	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	309	THR	0	0.007	-0.019	40.495	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	310	ALA	0	-0.038	-0.021	41.979	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	311	ASP	-1	-0.896	-0.945	43.453	-0.096	-0.096	0.000	0.000	0.000	0.000
294	A	312	GLU	-1	-0.850	-0.923	39.349	-0.121	-0.121	0.000	0.000	0.000	0.000
295	A	313	LEU	0	0.002	0.000	37.653	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	314	ASP	-1	-0.812	-0.877	39.357	-0.110	-0.110	0.000	0.000	0.000	0.000
297	A	315	LYS	1	0.773	0.888	39.205	0.113	0.113	0.000	0.000	0.000	0.000
298	A	316	ARG	1	0.806	0.881	31.991	0.165	0.165	0.000	0.000	0.000	0.000
299	A	317	GLY	0	-0.059	-0.022	35.984	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	318	LEU	0	-0.052	-0.027	34.906	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	319	LYS	1	0.796	0.876	38.674	0.120	0.120	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.026	0.021	41.712	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	321	ALA	0	0.019	0.014	42.966	0.004	0.004	0.000	0.000	0.000	0.000
304	A	322	THR	0	-0.056	-0.024	44.782	0.006	0.006	0.000	0.000	0.000	0.000
305	A	323	LEU	0	-0.009	0.000	46.312	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	GLU	-1	-0.815	-0.896	48.728	-0.094	-0.094	0.000	0.000	0.000	0.000
307	A	325	GLU	-1	-0.806	-0.913	51.099	-0.077	-0.077	0.000	0.000	0.000	0.000
308	A	326	LYS	1	0.848	0.914	51.078	0.094	0.094	0.000	0.000	0.000	0.000
309	A	327	THR	0	-0.014	-0.021	48.181	0.001	0.001	0.000	0.000	0.000	0.000
310	A	328	ILE	0	-0.024	-0.015	51.439	0.000	0.000	0.000	0.000	0.000	0.000
311	A	329	GLU	-1	-0.961	-0.985	53.574	-0.072	-0.072	0.000	0.000	0.000	0.000
312	A	330	GLU	-1	-0.847	-0.910	52.607	-0.093	-0.093	0.000	0.000	0.000	0.000
313	A	331	LEU	0	-0.007	0.009	49.615	0.001	0.001	0.000	0.000	0.000	0.000
314	A	332	ARG	1	0.834	0.892	53.757	0.076	0.076	0.000	0.000	0.000	0.000
315	A	333	SER	0	-0.101	-0.044	56.469	0.003	0.003	0.000	0.000	0.000	0.000
316	A	334	PHE	0	-0.036	-0.029	50.873	0.002	0.002	0.000	0.000	0.000	0.000
317	A	335	LEU	0	-0.006	0.018	51.963	0.000	0.000	0.000	0.000	0.000	0.000
318	A	336	PRO	0	-0.021	-0.019	56.083	0.003	0.003	0.000	0.000	0.000	0.000
319	A	337	PRO	0	0.049	0.009	58.742	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	338	MET	0	-0.059	-0.029	59.678	0.001	0.001	0.000	0.000	0.000	0.000
321	A	339	ALA	0	0.012	0.028	54.951	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	340	ALA	0	-0.024	0.002	53.068	0.002	0.002	0.000	0.000	0.000	0.000
323	A	341	VAL	0	0.048	0.015	52.412	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	342	LYS	1	0.950	0.983	52.228	0.083	0.083	0.000	0.000	0.000	0.000
325	A	343	ASN	0	-0.017	-0.029	47.855	0.001	0.001	0.000	0.000	0.000	0.000
326	A	344	PRO	0	-0.067	-0.015	47.279	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	345	VAL	0	0.032	-0.002	47.680	0.004	0.004	0.000	0.000	0.000	0.000
328	A	346	ASP	-1	-0.922	-0.972	48.905	-0.093	-0.093	0.000	0.000	0.000	0.000
329	A	347	MET	0	0.002	0.010	46.958	0.004	0.004	0.000	0.000	0.000	0.000
330	A	348	ILE	0	0.015	0.010	52.153	0.000	0.000	0.000	0.000	0.000	0.000
331	A	349	ALA	0	0.073	0.032	53.094	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	350	SER	0	-0.059	-0.040	53.911	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	ALA	0	-0.051	-0.014	50.575	0.000	0.000	0.000	0.000	0.000	0.000
334	A	352	ARG	1	0.948	0.954	51.264	0.081	0.081	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.017	-0.004	47.615	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	354	GLU	-1	-0.822	-0.891	47.837	-0.108	-0.108	0.000	0.000	0.000	0.000
337	A	355	ASP	-1	-0.814	-0.897	49.735	-0.092	-0.092	0.000	0.000	0.000	0.000
338	A	356	TYR	0	0.002	-0.035	44.240	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	357	TYR	0	-0.061	-0.066	44.398	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.860	0.922	45.688	0.089	0.089	0.000	0.000	0.000	0.000
341	A	359	THR	0	0.019	-0.001	46.754	0.000	0.000	0.000	0.000	0.000	0.000
342	A	360	ALA	0	0.033	0.010	41.980	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	361	LYS	1	0.859	0.927	42.979	0.113	0.113	0.000	0.000	0.000	0.000
344	A	362	LEU	0	-0.033	-0.016	44.285	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	363	LEU	0	-0.006	-0.010	43.668	0.000	0.000	0.000	0.000	0.000	0.000
346	A	364	LEU	0	-0.012	-0.010	38.010	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	365	GLN	0	-0.009	-0.012	41.036	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	366	ASP	-1	-0.733	-0.829	43.635	-0.110	-0.110	0.000	0.000	0.000	0.000
349	A	367	PRO	0	-0.015	-0.020	42.848	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	368	ASN	0	-0.086	-0.041	42.568	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	369	VAL	0	-0.042	-0.005	40.100	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	370	ASP	-1	-0.858	-0.929	36.360	-0.166	-0.166	0.000	0.000	0.000	0.000
353	A	371	MET	0	-0.056	-0.024	34.272	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	372	LEU	0	-0.008	0.013	36.998	0.012	0.012	0.000	0.000	0.000	0.000
355	A	373	ILE	0	0.000	-0.008	37.436	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	374	ALA	0	0.014	-0.001	39.228	0.009	0.009	0.000	0.000	0.000	0.000
357	A	375	ILE	0	-0.012	-0.013	40.723	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	376	CYS	0	-0.058	-0.007	43.237	0.006	0.006	0.000	0.000	0.000	0.000
359	A	377	VAL	0	0.028	0.014	44.624	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	378	VAL	0	0.008	-0.001	44.468	0.002	0.002	0.000	0.000	0.000	0.000
361	A	379	PRO	0	-0.017	0.012	47.514	0.004	0.004	0.000	0.000	0.000	0.000
362	A	380	THR	0	0.001	-0.013	50.828	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	381	PHE	0	0.018	0.006	52.905	0.004	0.004	0.000	0.000	0.000	0.000
364	A	382	ALA	0	0.003	-0.013	55.231	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	383	GLY	0	-0.006	-0.003	56.196	0.000	0.000	0.000	0.000	0.000	0.000
366	A	384	MET	0	-0.066	0.009	51.333	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	385	THR	0	-0.007	-0.008	47.733	0.000	0.000	0.000	0.000	0.000	0.000
368	A	386	LEU	0	-0.006	-0.018	45.819	0.000	0.000	0.000	0.000	0.000	0.000
369	A	387	THR	0	-0.036	-0.045	42.400	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	388	GLU	-1	-0.749	-0.844	43.849	-0.101	-0.101	0.000	0.000	0.000	0.000
371	A	389	HIS	0	0.022	0.002	45.104	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	390	ALA	0	0.034	0.017	40.090	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	391	GLU	-1	-0.895	-0.930	41.017	-0.129	-0.129	0.000	0.000	0.000	0.000
374	A	392	GLY	0	-0.015	-0.010	42.140	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	393	ILE	0	-0.010	-0.009	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	394	ILE	0	-0.002	-0.008	36.776	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	395	ARG	1	0.755	0.846	38.760	0.111	0.111	0.000	0.000	0.000	0.000
378	A	396	ALA	0	0.011	0.007	41.251	0.000	0.000	0.000	0.000	0.000	0.000
379	A	397	VAL	0	0.007	0.009	34.900	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	398	LYS	1	0.927	0.963	36.239	0.173	0.173	0.000	0.000	0.000	0.000
381	A	399	GLU	-1	-0.803	-0.848	37.649	-0.124	-0.124	0.000	0.000	0.000	0.000
382	A	400	VAL	0	-0.030	-0.022	39.717	0.000	0.000	0.000	0.000	0.000	0.000
383	A	401	ASN	0	-0.049	-0.005	35.872	-0.009	-0.009	0.000	0.000	0.000	0.000
384	A	402	ASN	0	-0.022	-0.013	35.823	-0.008	-0.008	0.000	0.000	0.000	0.000
385	A	403	GLU	-1	-0.928	-0.992	28.889	-0.290	-0.290	0.000	0.000	0.000	0.000
386	A	404	LYS	1	0.772	0.906	32.133	0.148	0.148	0.000	0.000	0.000	0.000
387	A	405	PRO	0	0.010	0.016	31.094	0.002	0.002	0.000	0.000	0.000	0.000
388	A	406	VAL	0	-0.007	-0.021	32.812	0.017	0.017	0.000	0.000	0.000	0.000
389	A	407	LEU	0	-0.035	-0.015	31.621	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	408	ALA	0	0.032	0.035	35.218	0.013	0.013	0.000	0.000	0.000	0.000
391	A	409	MET	0	-0.063	-0.029	36.780	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	410	PHE	0	0.036	0.009	39.416	0.008	0.008	0.000	0.000	0.000	0.000
393	A	411	MET	0	0.006	0.015	41.178	0.000	0.000	0.000	0.000	0.000	0.000
394	A	412	ALA	0	0.105	0.012	42.912	0.004	0.004	0.000	0.000	0.000	0.000
395	A	413	GLY	0	-0.087	-0.024	42.568	0.005	0.005	0.000	0.000	0.000	0.000
396	A	414	TYR	0	-0.017	-0.021	42.342	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	415	VAL	0	-0.039	-0.015	43.856	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	416	SER	0	0.048	0.032	41.275	0.001	0.001	0.000	0.000	0.000	0.000
399	A	417	GLU	-1	-0.938	-0.967	38.470	-0.140	-0.140	0.000	0.000	0.000	0.000
400	A	418	LYS	1	0.974	0.988	38.843	0.104	0.104	0.000	0.000	0.000	0.000
401	A	419	ALA	0	0.007	0.008	39.502	-0.006	-0.006	0.000	0.000	0.000	0.000
402	A	420	LYS	1	0.898	0.960	32.756	0.188	0.188	0.000	0.000	0.000	0.000
403	A	421	GLU	-1	-0.897	-0.936	34.728	-0.167	-0.167	0.000	0.000	0.000	0.000
404	A	422	LEU	0	-0.046	-0.027	34.465	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	423	LEU	0	0.011	0.011	35.539	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	424	GLU	-1	-0.694	-0.845	30.559	-0.251	-0.251	0.000	0.000	0.000	0.000
407	A	425	LYS	1	0.871	0.953	30.456	0.168	0.168	0.000	0.000	0.000	0.000
408	A	426	ASN	0	-0.117	-0.081	31.515	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	427	GLY	0	0.027	0.030	28.956	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	428	ILE	0	-0.017	-0.007	29.780	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	429	PRO	0	-0.017	0.019	29.145	0.009	0.009	0.000	0.000	0.000	0.000
412	A	430	THR	0	-0.024	-0.025	31.526	0.018	0.018	0.000	0.000	0.000	0.000
413	A	431	TYR	0	-0.078	-0.056	29.973	-0.007	-0.007	0.000	0.000	0.000	0.000
414	A	432	GLU	-1	-0.810	-0.905	35.903	-0.124	-0.124	0.000	0.000	0.000	0.000
415	A	433	ARG	1	0.822	0.877	34.548	0.155	0.155	0.000	0.000	0.000	0.000
416	A	434	PRO	0	0.023	0.017	38.290	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	435	GLU	-1	-0.797	-0.922	37.177	-0.131	-0.131	0.000	0.000	0.000	0.000
418	A	436	ASP	-1	-0.854	-0.899	34.121	-0.171	-0.171	0.000	0.000	0.000	0.000
419	A	437	VAL	0	0.007	-0.004	33.674	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	438	ALA	0	0.013	0.014	34.908	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	439	SER	0	-0.028	-0.033	31.670	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	440	ALA	0	-0.014	0.010	30.226	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	441	ALA	0	0.051	0.012	30.784	-0.013	-0.013	0.000	0.000	0.000	0.000
424	A	442	TYR	0	-0.111	-0.094	29.887	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	443	ALA	0	-0.018	-0.017	27.009	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	444	LEU	0	0.025	0.010	27.653	-0.017	-0.017	0.000	0.000	0.000	0.000
427	A	445	VAL	0	0.024	0.007	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	446	GLU	-1	-0.808	-0.865	27.771	-0.203	-0.203	0.000	0.000	0.000	0.000
429	A	447	GLN	0	0.010	0.005	21.413	0.009	0.009	0.000	0.000	0.000	0.000
430	A	448	ALA	0	0.026	0.014	25.653	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	449	LYS	1	0.835	0.898	28.228	0.197	0.197	0.000	0.000	0.000	0.000
432	A	450	ASN	0	-0.055	-0.013	23.097	0.026	0.026	0.000	0.000	0.000	0.000
433	A	451	VAL	0	-0.090	-0.044	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	452	GLY	0	-0.029	-0.005	24.642	0.006	0.006	0.000	0.000	0.000	0.000
435	A	453	ILE	0	-0.059	-0.022	27.116	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)