FMO DATABASE

FMODB ID: 2L23R

Calculation Name: 3OF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OF7

Chain ID: A

ChEMBL ID:

UniProt ID: P21827

Base Structure: X-ray

Registration Date: 2023-09-26

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	437
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8193280.962684
FMO2-HF: Nuclear repulsion	8022796.780005
FMO2-HF: Total energy	-170484.18268
FMO2-MP2: Total energy	-170978.487987

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:26:MET)

Summations of interaction energy for fragment #1(A:26: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.
-28.791	-29.414	24.84	-8.932	-15.285	0.011

Interaction energy analysis for fragmet #1(A:26:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	28	HIS	0	-0.045	-0.020	2.630	-2.618	1.226	0.309	-1.599	-2.554	-0.004
4	A	29	ILE	0	-0.029	-0.002	2.569	-1.617	0.272	0.843	-0.608	-2.124	-0.005
5	A	30	ILE	0	-0.062	-0.039	5.245	0.750	0.806	-0.001	-0.010	-0.045	0.000
6	A	31	ASN	0	-0.055	-0.015	8.580	0.513	0.513	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.037	0.010	9.051	-0.544	-0.544	0.000	0.000	0.000	0.000
8	A	33	GLN	0	-0.001	-0.029	11.061	0.282	0.282	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.836	-0.904	13.517	-0.538	-0.538	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.851	-0.910	13.098	-1.161	-1.161	0.000	0.000	0.000	0.000
11	A	36	TYR	0	-0.058	-0.062	13.302	0.069	0.069	0.000	0.000	0.000	0.000
12	A	37	LYS	1	0.854	0.906	18.432	0.658	0.658	0.000	0.000	0.000	0.000
13	A	38	HIS	0	-0.036	-0.016	20.116	0.098	0.098	0.000	0.000	0.000	0.000
14	A	39	MET	0	-0.047	-0.009	20.182	0.050	0.050	0.000	0.000	0.000	0.000
15	A	40	TYR	0	-0.004	0.000	19.300	0.016	0.016	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.009	0.017	20.948	0.030	0.030	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.024	-0.017	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	43	VAL	0	-0.016	-0.026	26.553	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	44	GLN	0	-0.015	0.003	28.611	0.022	0.022	0.000	0.000	0.000	0.000
20	A	45	PRO	0	0.047	0.045	31.836	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	46	LEU	0	-0.056	-0.031	31.257	0.009	0.009	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.818	-0.871	35.119	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	48	ILE	0	0.024	0.006	33.570	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	49	PHE	0	-0.024	-0.009	37.413	0.015	0.015	0.000	0.000	0.000	0.000
25	A	50	CYS	0	-0.008	0.003	38.202	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	51	TRP	0	-0.078	-0.041	38.317	0.008	0.008	0.000	0.000	0.000	0.000
27	A	52	GLY	0	0.061	0.032	40.980	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	53	THR	0	-0.007	-0.031	42.641	0.008	0.008	0.000	0.000	0.000	0.000
29	A	54	GLY	0	-0.013	-0.017	41.882	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.072	-0.042	42.935	0.004	0.004	0.000	0.000	0.000	0.000
31	A	56	MET	0	-0.013	-0.008	39.603	0.006	0.006	0.000	0.000	0.000	0.000
32	A	57	CYS	0	-0.009	-0.004	40.048	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.777	-0.892	37.805	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	59	LEU	0	-0.021	-0.003	37.823	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.016	0.017	38.934	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.014	-0.009	39.897	0.000	0.000	0.000	0.000	0.000	0.000
37	A	62	GLY	0	0.027	0.019	42.896	0.007	0.007	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.046	0.012	44.756	0.000	0.000	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.015	-0.002	47.182	0.004	0.004	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.072	0.025	49.216	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.942	0.961	50.554	0.085	0.085	0.000	0.000	0.000	0.000
42	A	67	ASN	0	-0.034	-0.012	46.616	0.001	0.001	0.000	0.000	0.000	0.000
43	A	68	LYS	1	1.004	1.018	45.721	0.086	0.086	0.000	0.000	0.000	0.000
44	A	69	GLU	-1	-0.881	-0.930	46.277	-0.094	-0.094	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.055	-0.022	45.108	0.004	0.004	0.000	0.000	0.000	0.000
46	A	71	LYS	1	0.890	0.957	45.739	0.087	0.087	0.000	0.000	0.000	0.000
47	A	72	ARG	1	0.857	0.936	46.133	0.113	0.113	0.000	0.000	0.000	0.000
48	A	73	PRO	0	0.014	0.021	41.907	0.002	0.002	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.897	0.949	43.192	0.116	0.116	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.009	0.008	41.366	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	76	ASN	0	0.008	-0.031	39.320	0.010	0.010	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.031	-0.012	41.110	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	78	PHE	0	-0.010	-0.011	40.232	0.004	0.004	0.000	0.000	0.000	0.000
54	A	79	LEU	0	-0.054	-0.020	35.036	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.012	0.024	38.167	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	81	ARG	1	0.894	0.901	36.956	0.150	0.150	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.892	-0.946	37.053	-0.152	-0.152	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-1.001	-1.003	38.187	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	84	ALA	0	0.035	0.024	35.531	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.754	0.876	33.024	0.177	0.177	0.000	0.000	0.000	0.000
61	A	86	ILE	0	0.023	0.000	30.915	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.004	0.000	25.986	0.006	0.006	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.028	-0.029	25.394	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	89	PHE	0	-0.021	-0.016	27.660	0.020	0.020	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.015	0.009	25.485	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	91	VAL	0	-0.033	-0.012	27.573	0.013	0.013	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.061	0.042	29.688	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	93	GLY	0	-0.006	-0.007	30.550	0.010	0.010	0.000	0.000	0.000	0.000
69	A	94	MET	0	-0.001	-0.013	33.481	0.011	0.011	0.000	0.000	0.000	0.000
70	A	95	HIS	1	0.823	0.923	28.626	0.219	0.219	0.000	0.000	0.000	0.000
71	A	96	THR	0	0.032	0.025	31.112	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.032	-0.009	25.870	0.010	0.010	0.000	0.000	0.000	0.000
73	A	98	ALA	0	0.010	-0.004	28.995	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.001	0.011	23.529	0.002	0.002	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.710	-0.819	27.718	-0.228	-0.228	0.000	0.000	0.000	0.000
76	A	101	GLU	-1	-0.747	-0.871	27.460	-0.236	-0.236	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.848	-0.891	27.157	-0.277	-0.277	0.000	0.000	0.000	0.000
78	A	103	SER	0	-0.022	-0.010	23.344	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.041	-0.020	25.525	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.022	0.012	24.952	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	106	TRP	0	-0.024	-0.017	28.060	0.025	0.025	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.006	-0.017	30.467	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	108	TRP	0	0.001	0.004	32.511	0.009	0.009	0.000	0.000	0.000	0.000
84	A	109	GLY	0	0.033	0.014	34.726	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	110	CYS	0	0.015	0.024	36.646	0.006	0.006	0.000	0.000	0.000	0.000
86	A	111	ASN	0	-0.010	-0.041	34.536	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	112	ASP	-1	-0.895	-0.946	36.446	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	113	VAL	0	-0.128	-0.083	33.037	0.007	0.007	0.000	0.000	0.000	0.000
89	A	114	GLY	0	0.006	-0.003	32.355	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.048	0.026	30.098	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.005	0.020	30.016	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	117	GLY	0	-0.012	0.007	29.571	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.843	0.890	30.512	0.151	0.151	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.869	-0.916	33.646	-0.098	-0.098	0.000	0.000	0.000	0.000
95	A	120	THR	0	-0.006	0.008	37.088	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.058	-0.041	39.671	0.006	0.006	0.000	0.000	0.000	0.000
97	A	143	LEU	0	-0.031	-0.020	44.250	0.001	0.001	0.000	0.000	0.000	0.000
98	A	144	ASN	0	-0.040	-0.041	42.513	0.004	0.004	0.000	0.000	0.000	0.000
99	A	145	GLU	-1	-0.898	-0.931	43.826	-0.098	-0.098	0.000	0.000	0.000	0.000
100	A	146	LEU	0	0.027	0.026	40.530	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	147	GLU	-1	-0.828	-0.895	38.743	-0.123	-0.123	0.000	0.000	0.000	0.000
102	A	148	SER	0	-0.027	-0.034	38.953	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	149	THR	0	-0.022	-0.018	40.842	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	150	PRO	0	-0.055	-0.014	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	151	ALA	0	0.015	0.011	35.704	0.007	0.007	0.000	0.000	0.000	0.000
106	A	152	LYS	1	0.878	0.936	32.222	0.177	0.177	0.000	0.000	0.000	0.000
107	A	153	ILE	0	-0.046	-0.016	28.134	0.011	0.011	0.000	0.000	0.000	0.000
108	A	154	PRO	0	0.002	0.004	30.532	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	155	ARG	1	0.909	0.934	26.447	0.228	0.228	0.000	0.000	0.000	0.000
110	A	156	GLU	-1	-0.889	-0.957	26.801	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	157	SER	0	-0.074	-0.040	26.763	0.005	0.005	0.000	0.000	0.000	0.000
112	A	158	PHE	0	-0.039	-0.029	22.472	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	159	PRO	0	0.041	0.014	21.016	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	160	PRO	0	-0.019	-0.003	17.747	0.006	0.006	0.000	0.000	0.000	0.000
115	A	161	LEU	0	0.014	0.012	19.701	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	162	ALA	0	-0.062	-0.025	22.659	0.008	0.008	0.000	0.000	0.000	0.000
117	A	163	GLU	-1	-0.940	-0.961	17.570	-0.296	-0.296	0.000	0.000	0.000	0.000
118	A	164	GLY	0	-0.035	-0.009	19.897	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.069	-0.026	15.261	-0.095	-0.095	0.000	0.000	0.000	0.000
120	A	166	LYS	1	0.867	0.898	18.222	0.379	0.379	0.000	0.000	0.000	0.000
121	A	167	VAL	0	-0.021	-0.004	18.404	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	168	VAL	0	-0.022	-0.014	15.627	0.022	0.022	0.000	0.000	0.000	0.000
123	A	169	GLN	0	0.008	0.009	18.413	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	170	LEU	0	0.012	0.018	20.198	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	171	ALA	0	-0.005	-0.019	21.703	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	172	ALA	0	0.013	0.008	23.555	0.012	0.012	0.000	0.000	0.000	0.000
127	A	173	THR	0	0.036	0.024	25.406	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	174	ASP	-1	-0.821	-0.908	27.974	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	175	ASN	0	-0.080	-0.055	30.221	0.015	0.015	0.000	0.000	0.000	0.000
130	A	176	MET	0	-0.047	-0.003	22.265	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	177	SER	0	-0.006	-0.011	25.707	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	178	CYS	0	-0.046	-0.020	19.594	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	179	ALA	0	0.031	0.021	20.637	0.003	0.003	0.000	0.000	0.000	0.000
134	A	180	LEU	0	-0.008	0.003	13.157	0.003	0.003	0.000	0.000	0.000	0.000
135	A	181	PHE	0	0.042	0.005	15.814	0.043	0.043	0.000	0.000	0.000	0.000
136	A	182	SER	0	0.057	0.027	14.269	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	183	ASN	0	-0.022	-0.007	11.892	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	184	GLY	0	0.003	0.010	10.151	-0.144	-0.144	0.000	0.000	0.000	0.000
139	A	185	GLU	-1	-0.855	-0.920	11.187	-0.434	-0.434	0.000	0.000	0.000	0.000
140	A	186	VAL	0	0.022	-0.001	13.763	0.013	0.013	0.000	0.000	0.000	0.000
141	A	187	TYR	0	0.010	0.009	16.367	0.080	0.080	0.000	0.000	0.000	0.000
142	A	188	ALA	0	-0.004	-0.012	20.062	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	189	TRP	0	-0.022	-0.017	22.420	0.015	0.015	0.000	0.000	0.000	0.000
144	A	190	GLY	0	0.042	0.032	26.175	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.065	-0.075	28.578	0.012	0.012	0.000	0.000	0.000	0.000
146	A	192	PHE	0	0.040	0.036	23.076	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.872	0.928	29.260	0.135	0.135	0.000	0.000	0.000	0.000
148	A	194	CYS	0	-0.099	-0.071	31.424	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	195	ASN	0	0.006	-0.002	33.737	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.770	-0.867	36.359	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	197	GLY	0	0.006	0.005	37.068	0.005	0.005	0.000	0.000	0.000	0.000
152	A	198	ILE	0	-0.052	-0.027	33.002	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	199	LEU	0	-0.032	-0.002	28.759	0.009	0.009	0.000	0.000	0.000	0.000
154	A	200	GLY	0	-0.031	-0.026	30.057	0.013	0.013	0.000	0.000	0.000	0.000
155	A	201	PHE	0	0.003	0.004	23.623	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	202	TYR	0	0.034	0.005	18.865	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	203	GLN	0	-0.054	-0.056	21.649	0.028	0.028	0.000	0.000	0.000	0.000
158	A	204	ASP	-1	-0.887	-0.938	25.749	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	205	LYS	1	0.817	0.899	24.909	0.032	0.032	0.000	0.000	0.000	0.000
160	A	206	ILE	0	0.022	0.030	25.372	0.003	0.003	0.000	0.000	0.000	0.000
161	A	207	LYS	1	0.977	0.995	28.806	0.070	0.070	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.002	-0.011	30.897	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	209	GLN	0	-0.037	-0.005	25.940	0.022	0.022	0.000	0.000	0.000	0.000
164	A	210	LYS	1	1.005	0.986	29.262	0.089	0.089	0.000	0.000	0.000	0.000
165	A	211	THR	0	0.029	0.032	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	212	PRO	0	0.012	0.022	24.353	0.001	0.001	0.000	0.000	0.000	0.000
167	A	213	TRP	0	0.009	0.006	21.049	0.008	0.008	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.862	0.936	14.832	0.359	0.359	0.000	0.000	0.000	0.000
169	A	215	VAL	0	-0.025	-0.014	16.732	0.046	0.046	0.000	0.000	0.000	0.000
170	A	216	PRO	0	-0.037	-0.016	15.891	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	217	THR	0	0.012	-0.001	9.428	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	218	PHE	0	0.005	0.004	11.770	0.100	0.100	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.039	-0.044	7.261	0.131	0.131	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.812	0.905	2.335	-15.980	-24.464	18.198	-4.727	-4.987	0.047
175	A	221	TYR	0	-0.048	-0.045	2.160	-3.293	-1.515	5.492	-1.960	-5.310	-0.027
176	A	222	ASN	0	-0.017	-0.019	4.287	1.424	1.534	0.000	-0.012	-0.098	0.000
177	A	223	ILE	0	-0.008	-0.012	7.203	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	224	VAL	0	-0.018	-0.023	9.264	0.003	0.003	0.000	0.000	0.000	0.000
179	A	225	GLN	0	0.029	0.021	11.988	0.083	0.083	0.000	0.000	0.000	0.000
180	A	226	LEU	0	-0.025	-0.018	15.281	0.004	0.004	0.000	0.000	0.000	0.000
181	A	227	ALA	0	0.028	0.004	18.002	0.013	0.013	0.000	0.000	0.000	0.000
182	A	228	PRO	0	-0.040	-0.007	20.963	0.012	0.012	0.000	0.000	0.000	0.000
183	A	229	GLY	0	0.061	0.037	23.848	0.003	0.003	0.000	0.000	0.000	0.000
184	A	230	LYS	1	0.823	0.893	26.592	0.158	0.158	0.000	0.000	0.000	0.000
185	A	231	ASP	-1	-0.778	-0.897	28.464	-0.160	-0.160	0.000	0.000	0.000	0.000
186	A	232	HIS	0	-0.055	-0.019	22.994	0.031	0.031	0.000	0.000	0.000	0.000
187	A	233	ILE	0	0.016	0.008	19.757	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	234	LEU	0	-0.044	-0.022	18.365	0.016	0.016	0.000	0.000	0.000	0.000
189	A	235	PHE	0	0.026	-0.003	13.879	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	236	LEU	0	0.012	0.021	12.115	0.076	0.076	0.000	0.000	0.000	0.000
191	A	237	ASP	-1	-0.741	-0.863	7.528	-1.538	-1.538	0.000	0.000	0.000	0.000
192	A	238	GLU	-1	-0.755	-0.876	4.368	-6.142	-5.958	-0.001	-0.016	-0.167	0.000
193	A	239	GLU	-1	-0.877	-0.910	4.884	-0.414	-0.414	0.000	0.000	0.000	0.000
194	A	240	GLY	0	-0.018	-0.005	6.809	0.455	0.455	0.000	0.000	0.000	0.000
195	A	241	MET	0	-0.090	-0.035	9.577	0.354	0.354	0.000	0.000	0.000	0.000
196	A	242	VAL	0	0.007	0.002	11.270	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	243	PHE	0	-0.036	-0.030	9.751	0.138	0.138	0.000	0.000	0.000	0.000
198	A	244	ALA	0	0.011	0.013	15.459	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	245	TRP	0	-0.036	-0.015	19.101	0.022	0.022	0.000	0.000	0.000	0.000
200	A	246	GLY	0	0.077	0.038	21.155	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	247	ASN	0	0.020	-0.025	24.939	0.027	0.027	0.000	0.000	0.000	0.000
202	A	248	GLY	0	0.029	-0.006	26.855	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	249	GLN	0	-0.106	-0.048	27.962	0.000	0.000	0.000	0.000	0.000	0.000
204	A	250	GLN	0	0.036	0.031	30.347	0.003	0.003	0.000	0.000	0.000	0.000
205	A	251	ASN	0	-0.048	-0.033	27.878	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	252	GLN	0	0.129	0.062	25.674	0.005	0.005	0.000	0.000	0.000	0.000
207	A	253	LEU	0	-0.042	-0.008	22.484	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	254	GLY	0	0.046	0.037	21.595	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	255	ARG	1	0.857	0.906	21.297	0.132	0.132	0.000	0.000	0.000	0.000
210	A	256	LYS	1	0.969	0.991	24.606	0.061	0.061	0.000	0.000	0.000	0.000
211	A	257	VAL	0	0.027	0.011	25.770	0.013	0.013	0.000	0.000	0.000	0.000
212	A	258	MET	0	-0.015	-0.012	28.498	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	259	GLU	-1	-0.751	-0.871	31.192	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	260	ARG	1	0.961	0.981	32.700	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	261	PHE	0	-0.050	-0.046	27.780	0.008	0.008	0.000	0.000	0.000	0.000
216	A	262	ARG	1	0.855	0.936	27.530	0.078	0.078	0.000	0.000	0.000	0.000
217	A	263	LEU	0	0.071	0.045	27.722	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	264	LYS	1	0.943	0.976	26.662	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	265	THR	0	-0.064	-0.033	23.066	0.004	0.004	0.000	0.000	0.000	0.000
220	A	266	LEU	0	-0.009	0.044	22.836	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.714	-0.825	19.187	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	268	PRO	0	0.006	0.013	15.614	0.020	0.020	0.000	0.000	0.000	0.000
223	A	269	ARG	1	0.777	0.858	16.014	0.076	0.076	0.000	0.000	0.000	0.000
224	A	270	PRO	0	0.039	0.042	13.455	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	271	PHE	0	-0.027	-0.025	15.631	0.058	0.058	0.000	0.000	0.000	0.000
226	A	272	GLY	0	-0.023	-0.011	16.231	0.008	0.008	0.000	0.000	0.000	0.000
227	A	273	LEU	0	-0.001	0.021	16.535	0.013	0.013	0.000	0.000	0.000	0.000
228	A	274	ARG	1	0.934	0.949	11.414	0.095	0.095	0.000	0.000	0.000	0.000
229	A	275	HIS	0	0.042	0.023	11.180	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	276	VAL	0	-0.022	-0.002	12.674	0.051	0.051	0.000	0.000	0.000	0.000
231	A	277	LYS	1	0.948	0.965	13.188	0.493	0.493	0.000	0.000	0.000	0.000
232	A	278	TYR	0	0.039	0.035	15.106	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.038	-0.011	16.434	0.058	0.058	0.000	0.000	0.000	0.000
234	A	280	ALA	0	0.032	0.013	19.127	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	281	SER	0	-0.013	-0.030	22.611	0.012	0.012	0.000	0.000	0.000	0.000
236	A	282	GLY	0	0.049	0.051	24.879	0.000	0.000	0.000	0.000	0.000	0.000
237	A	283	GLU	-1	-0.788	-0.870	27.702	-0.175	-0.175	0.000	0.000	0.000	0.000
238	A	284	ASN	0	-0.011	-0.025	28.979	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	285	HIS	0	-0.014	0.011	27.896	0.015	0.015	0.000	0.000	0.000	0.000
240	A	286	CYS	0	-0.058	-0.018	22.887	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	287	PHE	0	0.050	0.014	23.350	0.019	0.019	0.000	0.000	0.000	0.000
242	A	288	ALA	0	-0.003	-0.001	18.627	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	289	LEU	0	0.012	0.025	19.462	0.046	0.046	0.000	0.000	0.000	0.000
244	A	290	THR	0	-0.011	-0.044	16.731	-0.073	-0.073	0.000	0.000	0.000	0.000
245	A	291	LYS	1	0.974	0.977	11.383	0.878	0.878	0.000	0.000	0.000	0.000
246	A	292	ASP	-1	-0.854	-0.885	16.027	-0.402	-0.402	0.000	0.000	0.000	0.000
247	A	293	ASN	0	-0.017	-0.010	19.120	0.018	0.018	0.000	0.000	0.000	0.000
248	A	294	LYS	1	0.885	0.948	19.971	0.373	0.373	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.039	0.025	21.371	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	296	VAL	0	-0.040	-0.029	21.154	0.037	0.037	0.000	0.000	0.000	0.000
251	A	297	SER	0	0.037	0.007	23.952	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	298	TRP	0	-0.066	-0.061	20.076	0.015	0.015	0.000	0.000	0.000	0.000
253	A	299	GLY	0	0.031	0.024	26.706	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	300	LEU	0	-0.005	-0.023	28.734	0.012	0.012	0.000	0.000	0.000	0.000
255	A	301	ASN	0	0.015	-0.018	32.192	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	302	GLN	0	0.080	0.053	34.319	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	303	PHE	0	0.004	0.008	37.133	0.006	0.006	0.000	0.000	0.000	0.000
258	A	304	GLY	0	0.049	0.024	36.010	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	305	GLN	0	0.054	0.025	32.712	0.000	0.000	0.000	0.000	0.000	0.000
260	A	306	CYS	0	-0.051	-0.003	30.192	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	307	GLY	0	0.060	0.038	30.354	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	308	VAL	0	-0.088	-0.060	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	309	SER	0	-0.078	-0.074	32.318	0.003	0.003	0.000	0.000	0.000	0.000
264	A	310	GLU	-1	-0.881	-0.936	35.876	-0.108	-0.108	0.000	0.000	0.000	0.000
265	A	311	ASP	-1	-0.896	-0.931	38.671	-0.093	-0.093	0.000	0.000	0.000	0.000
266	A	312	VAL	0	-0.068	-0.026	38.882	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	313	GLU	-1	-0.907	-0.958	40.004	-0.068	-0.068	0.000	0.000	0.000	0.000
268	A	314	ASP	-1	-0.884	-0.944	39.989	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	315	GLY	0	-0.066	-0.042	38.720	0.003	0.003	0.000	0.000	0.000	0.000
270	A	316	ALA	0	-0.015	0.009	36.419	0.000	0.000	0.000	0.000	0.000	0.000
271	A	317	LEU	0	-0.028	-0.024	31.735	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	318	VAL	0	-0.012	0.011	28.058	0.009	0.009	0.000	0.000	0.000	0.000
273	A	319	THR	0	0.005	0.002	28.383	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	320	LYS	1	0.837	0.912	23.146	0.123	0.123	0.000	0.000	0.000	0.000
275	A	321	PRO	0	0.018	0.011	21.268	0.005	0.005	0.000	0.000	0.000	0.000
276	A	322	LYS	1	0.946	0.988	24.364	0.142	0.142	0.000	0.000	0.000	0.000
277	A	323	ARG	1	0.947	0.972	25.767	0.200	0.200	0.000	0.000	0.000	0.000
278	A	324	LEU	0	0.014	0.024	26.792	0.016	0.016	0.000	0.000	0.000	0.000
279	A	325	ALA	0	-0.065	-0.033	28.672	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	326	LEU	0	0.022	0.005	28.756	0.002	0.002	0.000	0.000	0.000	0.000
281	A	327	PRO	0	0.003	-0.007	31.067	0.000	0.000	0.000	0.000	0.000	0.000
282	A	328	DAS	-1	-0.900	-0.961	28.206	-0.236	-0.236	0.000	0.000	0.000	0.000
283	A	329	ASN	0	-0.065	-0.027	30.049	0.000	0.000	0.000	0.000	0.000	0.000
284	A	330	VAL	0	-0.025	0.014	29.283	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	331	VAL	0	0.044	0.025	24.244	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	332	ILE	0	-0.019	-0.020	23.940	0.012	0.012	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.841	0.924	23.974	0.312	0.312	0.000	0.000	0.000	0.000
288	A	334	SER	0	0.018	-0.004	24.004	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	335	ILE	0	-0.054	-0.030	24.475	0.026	0.026	0.000	0.000	0.000	0.000
290	A	336	ALA	0	-0.016	0.017	26.352	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	337	ALA	0	-0.004	-0.010	28.684	0.014	0.014	0.000	0.000	0.000	0.000
292	A	338	GLY	0	0.090	0.066	30.377	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	339	GLU	-1	-0.894	-0.945	32.164	-0.138	-0.138	0.000	0.000	0.000	0.000
294	A	340	HIS	0	-0.060	-0.038	34.198	0.004	0.004	0.000	0.000	0.000	0.000
295	A	341	HIS	0	0.011	0.017	34.658	0.009	0.009	0.000	0.000	0.000	0.000
296	A	342	SER	0	-0.021	-0.034	30.577	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	343	LEU	0	-0.009	0.000	31.075	0.012	0.012	0.000	0.000	0.000	0.000
298	A	344	ILE	0	-0.001	-0.010	28.214	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	345	LEU	0	-0.014	0.010	29.041	0.018	0.018	0.000	0.000	0.000	0.000
300	A	346	SER	0	-0.010	-0.028	28.358	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	347	GLN	0	0.013	-0.023	23.856	0.017	0.017	0.000	0.000	0.000	0.000
302	A	348	ASP	-1	-0.862	-0.901	28.649	-0.242	-0.242	0.000	0.000	0.000	0.000
303	A	349	GLY	0	0.023	0.025	31.856	0.016	0.016	0.000	0.000	0.000	0.000
304	A	350	ASP	-1	-0.824	-0.880	33.469	-0.176	-0.176	0.000	0.000	0.000	0.000
305	A	351	LEU	0	0.014	-0.006	32.771	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	352	TYR	0	-0.003	-0.009	32.952	0.019	0.019	0.000	0.000	0.000	0.000
307	A	353	SER	0	-0.003	-0.004	33.684	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	354	CYS	0	0.002	0.009	33.671	0.001	0.001	0.000	0.000	0.000	0.000
309	A	355	GLY	0	0.006	-0.005	35.620	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	356	ARG	1	0.816	0.886	37.431	0.119	0.119	0.000	0.000	0.000	0.000
311	A	357	LEU	0	0.034	0.007	40.314	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	358	ASP	-1	-0.799	-0.853	43.532	-0.093	-0.093	0.000	0.000	0.000	0.000
313	A	359	MET	0	-0.046	-0.006	42.471	0.004	0.004	0.000	0.000	0.000	0.000
314	A	360	PHE	0	0.028	0.013	43.886	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	361	GLU	-1	-0.724	-0.857	38.566	-0.134	-0.134	0.000	0.000	0.000	0.000
316	A	362	VAL	0	-0.026	-0.012	37.812	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	363	GLY	0	-0.004	0.015	39.611	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	364	ILE	0	-0.012	-0.014	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	365	PRO	0	0.024	0.025	43.912	0.003	0.003	0.000	0.000	0.000	0.000
320	A	366	LYS	1	0.993	0.965	47.692	0.081	0.081	0.000	0.000	0.000	0.000
321	A	367	ASP	-1	-0.946	-0.973	50.039	-0.094	-0.094	0.000	0.000	0.000	0.000
322	A	368	ASN	0	-0.077	-0.043	46.959	0.000	0.000	0.000	0.000	0.000	0.000
323	A	369	LEU	0	-0.063	-0.010	45.188	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	370	PRO	0	0.010	0.020	42.333	0.005	0.005	0.000	0.000	0.000	0.000
325	A	371	GLU	-1	-0.927	-0.966	45.480	-0.081	-0.081	0.000	0.000	0.000	0.000
326	A	372	TYR	0	-0.036	-0.026	39.939	0.004	0.004	0.000	0.000	0.000	0.000
327	A	373	THR	0	-0.067	-0.053	43.177	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	374	TYR	0	0.026	0.011	43.350	0.005	0.005	0.000	0.000	0.000	0.000
329	A	375	LYS	1	0.942	0.954	45.180	0.077	0.077	0.000	0.000	0.000	0.000
330	A	376	ASP	-1	-0.760	-0.879	48.312	-0.074	-0.074	0.000	0.000	0.000	0.000
331	A	377	VAL	0	0.009	-0.002	49.611	0.002	0.002	0.000	0.000	0.000	0.000
332	A	378	HIS	0	-0.042	-0.015	52.399	0.004	0.004	0.000	0.000	0.000	0.000
333	A	379	GLY	0	-0.017	-0.001	53.156	0.001	0.001	0.000	0.000	0.000	0.000
334	A	380	LYS	1	0.849	0.924	48.721	0.084	0.084	0.000	0.000	0.000	0.000
335	A	381	ALA	0	-0.006	-0.001	47.604	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	382	ARG	1	0.771	0.850	44.969	0.088	0.088	0.000	0.000	0.000	0.000
337	A	383	ALA	0	0.011	-0.004	40.613	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	384	VAL	0	0.035	0.033	39.694	0.006	0.006	0.000	0.000	0.000	0.000
339	A	385	PRO	0	-0.001	0.017	37.732	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	386	LEU	0	0.018	0.024	35.659	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	387	PRO	0	-0.024	-0.017	32.086	0.001	0.001	0.000	0.000	0.000	0.000
342	A	388	THR	0	0.004	0.013	35.023	0.007	0.007	0.000	0.000	0.000	0.000
343	A	389	LYS	1	0.842	0.929	36.911	0.164	0.164	0.000	0.000	0.000	0.000
344	A	390	LEU	0	-0.006	0.007	38.314	0.009	0.009	0.000	0.000	0.000	0.000
345	A	391	ASN	0	-0.014	-0.018	40.415	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	392	ASN	0	-0.015	-0.013	43.271	0.000	0.000	0.000	0.000	0.000	0.000
347	A	393	VAL	0	0.012	0.020	40.040	0.001	0.001	0.000	0.000	0.000	0.000
348	A	394	PRO	0	-0.011	0.002	40.338	0.000	0.000	0.000	0.000	0.000	0.000
349	A	395	LYS	1	0.846	0.915	35.651	0.190	0.190	0.000	0.000	0.000	0.000
350	A	396	PHE	0	-0.002	-0.019	34.545	0.001	0.001	0.000	0.000	0.000	0.000
351	A	397	LYS	1	0.902	0.956	31.436	0.220	0.220	0.000	0.000	0.000	0.000
352	A	398	SER	0	-0.010	-0.008	29.714	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	399	VAL	0	0.015	0.000	30.037	0.020	0.020	0.000	0.000	0.000	0.000
354	A	400	ALA	0	0.005	0.012	29.963	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	401	ALA	0	0.018	0.000	31.408	0.015	0.015	0.000	0.000	0.000	0.000
356	A	402	GLY	0	0.040	0.035	32.142	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	403	SER	0	-0.068	-0.065	34.661	0.001	0.001	0.000	0.000	0.000	0.000
358	A	404	HIS	1	0.764	0.829	36.244	0.138	0.138	0.000	0.000	0.000	0.000
359	A	405	HIS	0	0.027	0.041	37.556	0.011	0.011	0.000	0.000	0.000	0.000
360	A	406	SER	0	0.032	0.020	35.680	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	407	VAL	0	0.007	-0.007	35.476	0.011	0.011	0.000	0.000	0.000	0.000
362	A	408	ALA	0	-0.001	0.012	34.655	-0.016	-0.016	0.000	0.000	0.000	0.000
363	A	409	VAL	0	-0.021	-0.007	34.075	0.014	0.014	0.000	0.000	0.000	0.000
364	A	410	ALA	0	0.061	0.033	35.273	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	411	GLN	0	0.017	-0.018	34.417	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	412	ASN	0	0.009	-0.002	36.437	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	413	GLY	0	0.011	0.017	37.422	0.005	0.005	0.000	0.000	0.000	0.000
368	A	414	ILE	0	0.016	0.021	38.437	0.004	0.004	0.000	0.000	0.000	0.000
369	A	415	ALA	0	0.008	0.000	38.630	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	416	TYR	0	-0.006	-0.012	39.082	0.013	0.013	0.000	0.000	0.000	0.000
371	A	417	SER	0	-0.015	-0.026	39.211	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	418	TRP	0	-0.035	-0.025	36.380	0.002	0.002	0.000	0.000	0.000	0.000
373	A	419	GLY	0	0.000	0.004	40.814	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	420	PHE	0	0.017	-0.019	42.157	0.004	0.004	0.000	0.000	0.000	0.000
375	A	421	GLY	0	0.002	-0.006	43.739	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	422	GLU	-1	-0.928	-0.946	46.487	-0.094	-0.094	0.000	0.000	0.000	0.000
377	A	423	THR	0	-0.011	0.000	42.852	0.000	0.000	0.000	0.000	0.000	0.000
378	A	424	TYR	0	-0.007	-0.050	45.032	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	425	ALA	0	0.038	0.020	40.161	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	426	VAL	0	0.057	0.042	40.900	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	427	GLY	0	-0.018	0.013	42.786	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	428	LEU	0	0.001	-0.018	44.693	0.001	0.001	0.000	0.000	0.000	0.000
383	A	429	GLY	0	-0.029	-0.010	47.580	0.005	0.005	0.000	0.000	0.000	0.000
384	A	430	PRO	0	-0.067	-0.031	50.280	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	431	PHE	0	0.008	-0.017	51.453	0.005	0.005	0.000	0.000	0.000	0.000
386	A	432	GLU	-1	-0.832	-0.886	50.395	-0.089	-0.089	0.000	0.000	0.000	0.000
387	A	433	ASP	-1	-0.947	-0.957	49.793	-0.088	-0.088	0.000	0.000	0.000	0.000
388	A	434	ASP	-1	-0.804	-0.904	46.508	-0.111	-0.111	0.000	0.000	0.000	0.000
389	A	435	THR	0	-0.086	-0.039	45.162	0.002	0.002	0.000	0.000	0.000	0.000
390	A	436	GLU	-1	-0.849	-0.928	45.008	-0.106	-0.106	0.000	0.000	0.000	0.000
391	A	437	VAL	0	0.040	0.020	44.022	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	438	PRO	0	-0.037	-0.016	40.369	0.001	0.001	0.000	0.000	0.000	0.000
393	A	439	THR	0	0.001	0.001	42.620	0.006	0.006	0.000	0.000	0.000	0.000
394	A	440	ARG	1	0.948	0.980	43.976	0.117	0.117	0.000	0.000	0.000	0.000
395	A	441	ILE	0	-0.005	-0.001	41.012	0.006	0.006	0.000	0.000	0.000	0.000
396	A	442	LYS	1	0.965	0.985	44.854	0.102	0.102	0.000	0.000	0.000	0.000
397	A	443	ASN	0	-0.002	-0.017	46.043	0.001	0.001	0.000	0.000	0.000	0.000
398	A	444	THR	0	0.066	0.017	47.817	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	445	ALA	0	-0.064	-0.022	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	446	THR	0	0.012	-0.004	42.011	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	447	GLN	0	-0.076	-0.027	43.853	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	448	ASP	-1	-0.758	-0.855	45.749	-0.118	-0.118	0.000	0.000	0.000	0.000
403	A	449	HIS	0	-0.073	-0.043	40.194	0.001	0.001	0.000	0.000	0.000	0.000
404	A	450	ASN	0	0.008	0.013	36.363	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	451	ILE	0	-0.014	-0.018	35.506	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	452	ILE	0	-0.044	-0.035	30.687	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	453	LEU	0	0.007	0.012	27.917	-0.015	-0.015	0.000	0.000	0.000	0.000
408	A	454	VAL	0	0.010	-0.017	31.073	0.021	0.021	0.000	0.000	0.000	0.000
409	A	455	GLY	0	0.011	0.005	30.753	-0.022	-0.022	0.000	0.000	0.000	0.000
410	A	456	CYS	0	-0.062	-0.024	31.916	0.015	0.015	0.000	0.000	0.000	0.000
411	A	457	GLY	0	0.091	0.052	32.532	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	458	GLY	0	-0.030	-0.026	34.614	0.004	0.004	0.000	0.000	0.000	0.000
413	A	459	GLN	0	-0.011	-0.013	37.095	0.007	0.007	0.000	0.000	0.000	0.000
414	A	460	PHE	0	-0.007	0.007	34.573	0.007	0.007	0.000	0.000	0.000	0.000
415	A	461	SER	0	0.025	0.011	36.410	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	462	VAL	0	-0.013	-0.005	34.016	0.009	0.009	0.000	0.000	0.000	0.000
417	A	463	SER	0	0.006	-0.007	34.762	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	464	GLY	0	0.053	0.028	33.987	0.006	0.006	0.000	0.000	0.000	0.000
419	A	465	GLY	0	0.012	0.005	34.804	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	466	VAL	0	-0.004	0.009	35.688	0.002	0.002	0.000	0.000	0.000	0.000
421	A	467	LYS	1	0.847	0.922	38.464	0.129	0.129	0.000	0.000	0.000	0.000
422	A	468	LEU	0	-0.020	0.000	40.677	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	469	SER	0	-0.014	-0.028	42.890	0.007	0.007	0.000	0.000	0.000	0.000
424	A	470	ASP	-1	-0.866	-0.948	45.146	-0.109	-0.109	0.000	0.000	0.000	0.000
425	A	471	GLU	-1	-0.839	-0.904	46.675	-0.109	-0.109	0.000	0.000	0.000	0.000
426	A	472	ASP	-1	-0.857	-0.928	43.095	-0.139	-0.139	0.000	0.000	0.000	0.000
427	A	473	ALA	0	-0.075	-0.041	45.358	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	474	GLU	-1	-0.930	-0.960	46.826	-0.094	-0.094	0.000	0.000	0.000	0.000
429	A	475	LYS	1	0.835	0.920	44.806	0.125	0.125	0.000	0.000	0.000	0.000
430	A	476	ARG	1	0.809	0.902	41.332	0.151	0.151	0.000	0.000	0.000	0.000
431	A	477	ALA	0	-0.079	-0.049	46.442	0.000	0.000	0.000	0.000	0.000	0.000
432	A	478	ASP	-1	-0.851	-0.924	49.519	-0.095	-0.095	0.000	0.000	0.000	0.000
433	A	479	GLU	-1	-0.971	-0.988	45.227	-0.131	-0.131	0.000	0.000	0.000	0.000
434	A	480	MET	0	-0.123	-0.080	45.939	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	481	ASP	-1	-0.966	-0.981	49.103	-0.095	-0.095	0.000	0.000	0.000	0.000
436	A	482	ASP	-1	-0.948	-0.949	52.215	-0.089	-0.089	0.000	0.000	0.000	0.000
437	A	483	LEU	0	-0.166	-0.074	47.634	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:MET)