FMO DATABASE

FMODB ID: 7MGVK

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8188047.082721
FMO2-HF: Nuclear repulsion	8017564.619081
FMO2-HF: Total energy	-170482.46364
FMO2-MP2: Total energy	-170976.692999

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.
-25.804	-24.299	22.42	-8.204	-15.724	0.007

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 : 0.026 / q_NPA : 0.006

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	-0.043	-0.020	2.347	-2.203	1.615	0.657	-1.762	-2.714	-0.002
4	A	29	ILE	0	-0.030	0.002	2.671	-1.350	0.388	0.409	-0.518	-1.630	-0.004
5	A	30	ILE	0	-0.065	-0.039	5.353	0.765	0.816	-0.001	-0.008	-0.042	0.000
6	A	31	ASN	0	-0.041	-0.007	8.662	0.547	0.547	0.000	0.000	0.000	0.000
7	A	32	ALA	0	0.029	0.009	9.090	-0.512	-0.512	0.000	0.000	0.000	0.000
8	A	33	GLN	0	-0.019	-0.035	11.072	0.287	0.287	0.000	0.000	0.000	0.000
9	A	34	GLU	-1	-0.829	-0.919	13.560	-0.497	-0.497	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.830	-0.906	13.270	-1.207	-1.207	0.000	0.000	0.000	0.000
11	A	36	TYR	0	-0.067	-0.075	13.657	0.058	0.058	0.000	0.000	0.000	0.000
12	A	37	LYS	1	0.847	0.924	18.621	0.599	0.599	0.000	0.000	0.000	0.000
13	A	38	HIS	0	-0.040	-0.017	20.092	0.101	0.101	0.000	0.000	0.000	0.000
14	A	39	MET	0	-0.046	-0.009	20.578	0.047	0.047	0.000	0.000	0.000	0.000
15	A	40	TYR	0	0.007	0.010	19.459	0.008	0.008	0.000	0.000	0.000	0.000
16	A	41	LEU	0	-0.011	0.019	20.902	0.030	0.030	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.028	-0.016	24.872	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	43	VAL	0	-0.018	-0.026	26.501	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	44	GLN	0	-0.012	0.000	28.719	0.024	0.024	0.000	0.000	0.000	0.000
20	A	45	PRO	0	0.059	0.056	31.897	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	46	LEU	0	-0.067	-0.039	31.125	0.009	0.009	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.823	-0.876	35.116	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	48	ILE	0	0.018	0.003	33.655	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	49	PHE	0	-0.026	-0.009	37.526	0.015	0.015	0.000	0.000	0.000	0.000
25	A	50	CYS	0	-0.005	0.001	38.463	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	51	TRP	0	-0.086	-0.039	38.684	0.010	0.010	0.000	0.000	0.000	0.000
27	A	52	GLY	0	0.070	0.039	41.412	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	53	THR	0	0.000	-0.029	43.159	0.010	0.010	0.000	0.000	0.000	0.000
29	A	54	GLY	0	-0.015	-0.010	42.373	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	55	SER	0	-0.092	-0.056	43.394	0.006	0.006	0.000	0.000	0.000	0.000
31	A	56	MET	0	-0.005	-0.001	40.498	0.006	0.006	0.000	0.000	0.000	0.000
32	A	57	CYS	0	-0.008	-0.001	40.508	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	58	GLU	-1	-0.778	-0.894	38.234	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	59	LEU	0	-0.023	-0.013	38.203	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.014	0.013	39.193	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	61	LEU	0	-0.018	-0.015	40.162	0.002	0.002	0.000	0.000	0.000	0.000
37	A	62	GLY	0	0.012	0.013	43.129	0.008	0.008	0.000	0.000	0.000	0.000
38	A	63	PRO	0	0.051	0.010	44.976	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	64	LEU	0	-0.024	-0.008	47.451	0.004	0.004	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.073	0.024	49.536	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.958	0.967	50.938	0.093	0.093	0.000	0.000	0.000	0.000
42	A	67	ASN	0	-0.022	-0.007	46.908	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	68	LYS	1	0.989	1.015	46.115	0.105	0.105	0.000	0.000	0.000	0.000
44	A	69	GLU	-1	-0.925	-0.955	46.731	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.051	-0.017	45.504	0.006	0.006	0.000	0.000	0.000	0.000
46	A	71	LYS	1	0.972	1.003	46.155	0.100	0.100	0.000	0.000	0.000	0.000
47	A	72	ARG	1	0.868	0.941	46.505	0.125	0.125	0.000	0.000	0.000	0.000
48	A	73	PRO	0	0.017	0.022	42.272	0.002	0.002	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.917	0.961	43.479	0.129	0.129	0.000	0.000	0.000	0.000
50	A	75	LEU	0	0.010	0.008	41.469	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	76	ASN	0	0.010	-0.031	39.455	0.011	0.011	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.034	-0.012	41.168	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	78	PHE	0	-0.015	-0.012	40.321	0.005	0.005	0.000	0.000	0.000	0.000
54	A	79	LEU	0	-0.052	-0.019	35.017	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	80	PRO	0	0.008	0.026	38.145	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	81	ARG	1	0.965	0.956	36.888	0.151	0.151	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.930	-0.977	37.070	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-1.029	-1.015	38.405	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	84	ALA	0	0.023	0.016	35.394	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.875	0.959	33.109	0.152	0.152	0.000	0.000	0.000	0.000
61	A	86	ILE	0	0.020	0.002	30.898	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	87	ILE	0	0.019	0.008	25.886	0.005	0.005	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.029	-0.042	25.529	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	89	PHE	0	-0.023	-0.016	27.738	0.021	0.021	0.000	0.000	0.000	0.000
65	A	90	ALA	0	-0.017	0.010	25.811	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	91	VAL	0	-0.027	-0.010	27.932	0.014	0.014	0.000	0.000	0.000	0.000
67	A	92	GLY	0	0.055	0.036	30.216	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	93	GLY	0	-0.001	-0.004	31.101	0.013	0.013	0.000	0.000	0.000	0.000
69	A	94	MET	0	-0.009	-0.017	33.987	0.014	0.014	0.000	0.000	0.000	0.000
70	A	95	HIS	1	0.824	0.920	29.139	0.263	0.263	0.000	0.000	0.000	0.000
71	A	96	THR	0	0.035	0.025	31.490	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	97	LEU	0	-0.043	-0.014	26.169	0.011	0.011	0.000	0.000	0.000	0.000
73	A	98	ALA	0	0.015	-0.001	29.169	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.020	0.003	23.441	0.001	0.001	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.736	-0.854	27.713	-0.229	-0.229	0.000	0.000	0.000	0.000
76	A	101	GLU	-1	-0.834	-0.939	27.416	-0.231	-0.231	0.000	0.000	0.000	0.000
77	A	102	GLU	-1	-0.950	-0.954	27.189	-0.227	-0.227	0.000	0.000	0.000	0.000
78	A	103	SER	0	-0.054	-0.033	23.199	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	104	ASN	0	-0.049	-0.017	25.379	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	105	VAL	0	0.028	0.013	24.989	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	106	TRP	0	-0.029	-0.024	28.076	0.025	0.025	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.013	-0.015	30.627	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	108	TRP	0	-0.001	0.010	32.720	0.012	0.012	0.000	0.000	0.000	0.000
84	A	109	GLY	0	0.039	0.018	35.074	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	110	CYS	0	0.010	0.009	37.132	0.007	0.007	0.000	0.000	0.000	0.000
86	A	111	ASN	0	-0.023	-0.038	34.957	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	112	ASP	-1	-0.864	-0.929	36.831	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	113	VAL	0	-0.139	-0.084	33.445	0.006	0.006	0.000	0.000	0.000	0.000
89	A	114	GLY	0	0.003	-0.005	32.623	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	115	ALA	0	0.057	0.031	30.473	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	116	LEU	0	-0.003	0.019	30.393	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	117	GLY	0	-0.014	0.003	29.813	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.857	0.894	30.764	0.171	0.171	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.870	-0.909	33.818	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	120	THR	0	0.004	0.019	37.255	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	121	SER	0	-0.075	-0.055	39.899	0.007	0.007	0.000	0.000	0.000	0.000
97	A	143	LEU	0	-0.032	-0.022	44.586	0.001	0.001	0.000	0.000	0.000	0.000
98	A	144	ASN	0	0.018	0.005	43.233	0.001	0.001	0.000	0.000	0.000	0.000
99	A	145	GLU	-1	-0.903	-0.952	44.116	-0.107	-0.107	0.000	0.000	0.000	0.000
100	A	146	LEU	0	0.020	0.021	40.674	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	147	GLU	-1	-0.882	-0.943	39.078	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	148	SER	0	-0.027	-0.032	39.244	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	149	THR	0	-0.020	-0.010	40.929	0.000	0.000	0.000	0.000	0.000	0.000
104	A	150	PRO	0	-0.055	-0.011	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	151	ALA	0	0.013	0.009	35.825	0.008	0.008	0.000	0.000	0.000	0.000
106	A	152	LYS	1	0.929	0.972	32.261	0.156	0.156	0.000	0.000	0.000	0.000
107	A	153	ILE	0	-0.034	-0.011	28.226	0.011	0.011	0.000	0.000	0.000	0.000
108	A	154	PRO	0	-0.008	-0.004	30.582	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	155	ARG	1	0.940	0.947	26.192	0.213	0.213	0.000	0.000	0.000	0.000
110	A	156	GLU	-1	-0.919	-0.968	26.992	-0.161	-0.161	0.000	0.000	0.000	0.000
111	A	157	SER	0	-0.060	-0.025	26.883	0.002	0.002	0.000	0.000	0.000	0.000
112	A	158	PHE	0	-0.032	-0.024	22.630	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	159	PRO	0	0.036	0.011	21.104	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	160	PRO	0	0.007	0.009	17.979	0.016	0.016	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.016	0.004	19.881	0.000	0.000	0.000	0.000	0.000	0.000
116	A	162	ALA	0	-0.061	-0.024	22.748	0.013	0.013	0.000	0.000	0.000	0.000
117	A	163	GLU	-1	-0.980	-0.980	17.927	-0.204	-0.204	0.000	0.000	0.000	0.000
118	A	164	GLY	0	-0.034	-0.008	20.029	0.000	0.000	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.033	-0.013	15.052	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	166	LYS	1	0.970	0.967	18.178	0.364	0.364	0.000	0.000	0.000	0.000
121	A	167	VAL	0	-0.007	0.001	18.305	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	168	VAL	0	-0.027	-0.016	15.665	0.025	0.025	0.000	0.000	0.000	0.000
123	A	169	GLN	0	0.017	0.012	18.792	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	170	LEU	0	0.007	0.015	20.385	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	171	ALA	0	0.003	-0.016	22.242	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	172	ALA	0	0.011	0.008	24.015	0.012	0.012	0.000	0.000	0.000	0.000
127	A	173	THR	0	0.034	0.026	25.789	0.000	0.000	0.000	0.000	0.000	0.000
128	A	174	ASP	-1	-0.836	-0.928	28.423	-0.208	-0.208	0.000	0.000	0.000	0.000
129	A	175	ASN	0	-0.085	-0.058	30.592	0.021	0.021	0.000	0.000	0.000	0.000
130	A	176	MET	0	-0.066	-0.010	22.390	0.000	0.000	0.000	0.000	0.000	0.000
131	A	177	SER	0	0.009	-0.001	26.152	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	178	CYS	0	-0.046	-0.018	19.647	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	179	ALA	0	0.029	0.021	20.871	0.009	0.009	0.000	0.000	0.000	0.000
134	A	180	LEU	0	-0.010	0.004	13.379	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	181	PHE	0	0.046	0.007	15.899	0.051	0.051	0.000	0.000	0.000	0.000
136	A	182	SER	0	0.060	0.028	14.193	-0.104	-0.104	0.000	0.000	0.000	0.000
137	A	183	ASN	0	-0.041	-0.014	11.813	-0.147	-0.147	0.000	0.000	0.000	0.000
138	A	184	GLY	0	-0.014	0.001	10.135	-0.145	-0.145	0.000	0.000	0.000	0.000
139	A	185	GLU	-1	-0.925	-0.969	11.183	-0.510	-0.510	0.000	0.000	0.000	0.000
140	A	186	VAL	0	0.029	0.003	13.941	0.019	0.019	0.000	0.000	0.000	0.000
141	A	187	TYR	0	0.010	0.006	16.652	0.073	0.073	0.000	0.000	0.000	0.000
142	A	188	ALA	0	0.006	-0.009	20.300	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	189	TRP	0	-0.045	-0.023	22.734	0.018	0.018	0.000	0.000	0.000	0.000
144	A	190	GLY	0	0.039	0.032	26.459	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.060	-0.072	28.734	0.010	0.010	0.000	0.000	0.000	0.000
146	A	192	PHE	0	0.039	0.032	23.360	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.888	0.945	29.425	0.176	0.176	0.000	0.000	0.000	0.000
148	A	194	CYS	0	-0.093	-0.040	31.568	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	195	ASN	0	0.032	-0.003	33.846	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.814	-0.899	36.738	-0.129	-0.129	0.000	0.000	0.000	0.000
151	A	197	GLY	0	0.007	-0.001	37.166	0.008	0.008	0.000	0.000	0.000	0.000
152	A	198	ILE	0	-0.067	-0.032	33.058	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	199	LEU	0	-0.044	-0.004	28.775	0.009	0.009	0.000	0.000	0.000	0.000
154	A	200	GLY	0	-0.020	-0.022	30.021	0.014	0.014	0.000	0.000	0.000	0.000
155	A	201	PHE	0	0.011	0.008	23.723	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	202	TYR	0	0.035	0.003	18.399	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	203	GLN	0	-0.034	-0.031	21.149	0.044	0.044	0.000	0.000	0.000	0.000
158	A	204	ASP	-1	-0.956	-0.982	25.540	-0.101	-0.101	0.000	0.000	0.000	0.000
159	A	205	LYS	1	0.884	0.938	24.275	0.129	0.129	0.000	0.000	0.000	0.000
160	A	206	ILE	0	0.021	0.026	25.252	0.008	0.008	0.000	0.000	0.000	0.000
161	A	207	LYS	1	0.981	0.997	28.757	0.110	0.110	0.000	0.000	0.000	0.000
162	A	208	ILE	0	-0.006	-0.014	30.951	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	209	GLN	0	-0.043	-0.005	26.023	0.021	0.021	0.000	0.000	0.000	0.000
164	A	210	LYS	1	1.005	0.984	29.408	0.116	0.116	0.000	0.000	0.000	0.000
165	A	211	THR	0	0.029	0.031	29.037	0.000	0.000	0.000	0.000	0.000	0.000
166	A	212	PRO	0	0.019	0.025	24.550	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	213	TRP	0	0.011	0.009	21.204	0.007	0.007	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.954	0.993	14.403	0.377	0.377	0.000	0.000	0.000	0.000
169	A	215	VAL	0	-0.022	-0.012	16.707	0.042	0.042	0.000	0.000	0.000	0.000
170	A	216	PRO	0	-0.052	-0.022	15.925	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	217	THR	0	0.018	0.002	9.310	0.011	0.011	0.000	0.000	0.000	0.000
172	A	218	PHE	0	0.009	0.005	11.749	0.088	0.088	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.037	-0.034	7.160	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.818	0.914	2.095	-11.657	-15.116	12.079	-3.839	-4.781	0.045
175	A	221	TYR	0	0.012	-0.007	2.136	-4.164	-5.028	9.278	-2.066	-6.349	-0.032
176	A	222	ASN	0	0.039	0.018	4.656	0.930	1.026	-0.001	-0.005	-0.090	0.000
177	A	223	ILE	0	-0.016	-0.012	7.460	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	224	VAL	0	-0.027	-0.031	9.666	0.057	0.057	0.000	0.000	0.000	0.000
179	A	225	GLN	0	0.045	0.019	12.348	0.082	0.082	0.000	0.000	0.000	0.000
180	A	226	LEU	0	-0.037	-0.024	15.815	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	227	ALA	0	0.022	0.004	18.598	0.020	0.020	0.000	0.000	0.000	0.000
182	A	228	PRO	0	-0.030	-0.008	21.529	0.004	0.004	0.000	0.000	0.000	0.000
183	A	229	GLY	0	0.069	0.042	24.345	0.005	0.005	0.000	0.000	0.000	0.000
184	A	230	LYS	1	0.905	0.957	27.016	0.204	0.204	0.000	0.000	0.000	0.000
185	A	231	ASP	-1	-0.786	-0.910	28.788	-0.213	-0.213	0.000	0.000	0.000	0.000
186	A	232	HIS	0	-0.046	-0.020	23.277	0.032	0.032	0.000	0.000	0.000	0.000
187	A	233	ILE	0	0.022	0.009	20.126	0.003	0.003	0.000	0.000	0.000	0.000
188	A	234	LEU	0	-0.046	-0.028	18.802	0.002	0.002	0.000	0.000	0.000	0.000
189	A	235	PHE	0	0.032	0.003	14.266	0.009	0.009	0.000	0.000	0.000	0.000
190	A	236	LEU	0	0.010	0.022	12.704	0.049	0.049	0.000	0.000	0.000	0.000
191	A	237	ASP	-1	-0.745	-0.871	7.938	-2.144	-2.144	0.000	0.000	0.000	0.000
192	A	238	GLU	-1	-0.796	-0.912	4.675	-5.749	-5.624	-0.001	-0.006	-0.118	0.000
193	A	239	GLU	-1	-0.952	-0.960	5.178	-1.836	-1.836	0.000	0.000	0.000	0.000
194	A	240	GLY	0	-0.015	-0.002	7.144	0.482	0.482	0.000	0.000	0.000	0.000
195	A	241	MET	0	-0.089	-0.036	9.895	0.436	0.436	0.000	0.000	0.000	0.000
196	A	242	VAL	0	0.007	0.003	11.476	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	243	PHE	0	-0.037	-0.029	9.818	0.135	0.135	0.000	0.000	0.000	0.000
198	A	244	ALA	0	0.007	0.008	15.585	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	245	TRP	0	-0.037	-0.016	19.229	0.008	0.008	0.000	0.000	0.000	0.000
200	A	246	GLY	0	0.078	0.042	21.245	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	247	ASN	0	0.035	-0.013	25.033	0.023	0.023	0.000	0.000	0.000	0.000
202	A	248	GLY	0	0.026	-0.006	26.954	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	249	GLN	0	-0.128	-0.059	27.983	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	250	GLN	0	0.037	0.033	30.420	0.002	0.002	0.000	0.000	0.000	0.000
205	A	251	ASN	0	-0.042	-0.032	27.907	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	252	GLN	0	0.145	0.071	25.882	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	253	LEU	0	-0.048	-0.014	22.497	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	254	GLY	0	0.051	0.043	21.592	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	255	ARG	1	0.889	0.934	21.180	0.274	0.274	0.000	0.000	0.000	0.000
210	A	256	LYS	1	0.972	0.999	24.470	0.151	0.151	0.000	0.000	0.000	0.000
211	A	257	VAL	0	0.032	0.009	25.636	0.007	0.007	0.000	0.000	0.000	0.000
212	A	258	MET	0	-0.043	-0.026	28.286	0.007	0.007	0.000	0.000	0.000	0.000
213	A	259	GLU	-1	-0.751	-0.881	30.920	-0.122	-0.122	0.000	0.000	0.000	0.000
214	A	260	ARG	1	0.967	0.983	32.352	0.063	0.063	0.000	0.000	0.000	0.000
215	A	261	PHE	0	-0.061	-0.047	27.401	0.009	0.009	0.000	0.000	0.000	0.000
216	A	262	ARG	1	0.876	0.948	27.245	0.140	0.140	0.000	0.000	0.000	0.000
217	A	263	LEU	0	0.075	0.048	27.556	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	264	LYS	1	0.949	0.979	26.409	0.067	0.067	0.000	0.000	0.000	0.000
219	A	265	THR	0	-0.087	-0.054	22.828	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	266	LEU	0	-0.021	0.033	22.637	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	267	ASP	-1	-0.763	-0.895	18.660	-0.249	-0.249	0.000	0.000	0.000	0.000
222	A	268	PRO	0	-0.003	0.009	15.650	0.015	0.015	0.000	0.000	0.000	0.000
223	A	269	ARG	1	0.833	0.923	15.843	0.234	0.234	0.000	0.000	0.000	0.000
224	A	270	PRO	0	0.046	0.045	13.181	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	271	PHE	0	-0.037	-0.031	15.504	0.079	0.079	0.000	0.000	0.000	0.000
226	A	272	GLY	0	-0.052	-0.028	16.419	0.029	0.029	0.000	0.000	0.000	0.000
227	A	273	LEU	0	-0.015	0.013	16.784	0.020	0.020	0.000	0.000	0.000	0.000
228	A	274	ARG	1	1.000	0.985	11.836	0.423	0.423	0.000	0.000	0.000	0.000
229	A	275	HIS	0	0.024	0.007	11.642	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	276	VAL	0	-0.014	0.001	13.089	0.093	0.093	0.000	0.000	0.000	0.000
231	A	277	LYS	1	0.963	0.974	13.432	0.579	0.579	0.000	0.000	0.000	0.000
232	A	278	TYR	0	0.042	0.046	15.187	0.003	0.003	0.000	0.000	0.000	0.000
233	A	279	ILE	0	-0.042	-0.014	16.961	0.049	0.049	0.000	0.000	0.000	0.000
234	A	280	ALA	0	0.029	0.012	19.726	0.007	0.007	0.000	0.000	0.000	0.000
235	A	281	SER	0	-0.038	-0.043	23.209	0.000	0.000	0.000	0.000	0.000	0.000
236	A	282	GLY	0	0.047	0.048	25.383	0.006	0.006	0.000	0.000	0.000	0.000
237	A	283	GLU	-1	-0.844	-0.910	28.139	-0.231	-0.231	0.000	0.000	0.000	0.000
238	A	284	ASN	0	0.000	-0.018	29.324	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	285	HIS	0	-0.028	-0.004	28.188	0.012	0.012	0.000	0.000	0.000	0.000
240	A	286	CYS	0	-0.050	-0.008	23.251	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	287	PHE	0	0.052	0.016	23.816	0.020	0.020	0.000	0.000	0.000	0.000
242	A	288	ALA	0	0.001	0.001	18.946	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	289	LEU	0	0.007	0.024	19.747	0.049	0.049	0.000	0.000	0.000	0.000
244	A	290	THR	0	-0.001	-0.034	17.146	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	291	LYS	1	0.966	0.982	11.646	1.056	1.056	0.000	0.000	0.000	0.000
246	A	292	ASP	-1	-0.865	-0.907	16.308	-0.520	-0.520	0.000	0.000	0.000	0.000
247	A	293	ASN	0	-0.002	-0.003	19.190	0.019	0.019	0.000	0.000	0.000	0.000
248	A	294	LYS	1	0.895	0.960	20.689	0.491	0.491	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.034	0.024	21.788	-0.049	-0.049	0.000	0.000	0.000	0.000
250	A	296	VAL	0	-0.048	-0.031	21.452	0.041	0.041	0.000	0.000	0.000	0.000
251	A	297	SER	0	0.044	0.007	24.284	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	298	TRP	0	-0.090	-0.073	20.510	0.012	0.012	0.000	0.000	0.000	0.000
253	A	299	GLY	0	0.035	0.026	26.935	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	300	LEU	0	-0.015	-0.027	28.934	0.016	0.016	0.000	0.000	0.000	0.000
255	A	301	ASN	0	0.017	-0.011	32.449	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	302	GLN	0	0.093	0.052	34.591	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	303	PHE	0	-0.002	0.006	37.460	0.009	0.009	0.000	0.000	0.000	0.000
258	A	304	GLY	0	0.051	0.023	36.362	0.000	0.000	0.000	0.000	0.000	0.000
259	A	305	GLN	0	0.059	0.034	33.122	0.001	0.001	0.000	0.000	0.000	0.000
260	A	306	CYS	0	-0.055	-0.006	30.494	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	307	GLY	0	0.043	0.035	30.687	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	308	VAL	0	-0.088	-0.060	29.778	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	309	SER	0	-0.069	-0.045	32.674	0.006	0.006	0.000	0.000	0.000	0.000
264	A	310	GLU	-1	-0.855	-0.933	36.231	-0.146	-0.146	0.000	0.000	0.000	0.000
265	A	311	ASP	-1	-0.952	-0.957	39.470	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	312	VAL	0	-0.072	-0.038	39.196	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	313	GLU	-1	-0.906	-0.952	40.236	-0.108	-0.108	0.000	0.000	0.000	0.000
268	A	314	ASP	-1	-0.900	-0.955	40.188	-0.129	-0.129	0.000	0.000	0.000	0.000
269	A	315	GLY	0	-0.060	-0.042	38.860	0.002	0.002	0.000	0.000	0.000	0.000
270	A	316	ALA	0	-0.008	0.013	36.540	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	317	LEU	0	-0.035	-0.029	31.810	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	318	VAL	0	-0.021	0.009	28.409	0.010	0.010	0.000	0.000	0.000	0.000
273	A	319	THR	0	0.005	0.000	28.393	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	320	LYS	1	0.841	0.916	23.446	0.247	0.247	0.000	0.000	0.000	0.000
275	A	321	PRO	0	0.025	0.011	21.549	0.012	0.012	0.000	0.000	0.000	0.000
276	A	322	LYS	1	0.968	0.994	24.662	0.207	0.207	0.000	0.000	0.000	0.000
277	A	323	ARG	1	0.950	0.970	26.234	0.262	0.262	0.000	0.000	0.000	0.000
278	A	324	LEU	0	0.023	0.026	27.182	0.020	0.020	0.000	0.000	0.000	0.000
279	A	325	ALA	0	-0.067	-0.034	29.091	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	326	LEU	0	0.021	0.003	29.213	0.004	0.004	0.000	0.000	0.000	0.000
281	A	327	PRO	0	0.002	-0.007	31.409	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	328	DAS	-1	-0.908	-0.960	28.031	-0.292	-0.292	0.000	0.000	0.000	0.000
283	A	329	ASN	0	-0.053	-0.018	30.136	0.001	0.001	0.000	0.000	0.000	0.000
284	A	330	VAL	0	-0.033	0.007	29.326	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	331	VAL	0	0.052	0.027	24.299	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	332	ILE	0	-0.019	-0.018	24.039	0.017	0.017	0.000	0.000	0.000	0.000
287	A	333	ARG	1	0.834	0.928	24.064	0.333	0.333	0.000	0.000	0.000	0.000
288	A	334	SER	0	-0.039	-0.026	24.078	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	335	ILE	0	-0.005	-0.014	24.566	0.025	0.025	0.000	0.000	0.000	0.000
290	A	336	ALA	0	-0.013	0.019	26.995	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	337	ALA	0	-0.010	-0.013	29.269	0.014	0.014	0.000	0.000	0.000	0.000
292	A	338	GLY	0	0.091	0.067	30.947	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	339	GLU	-1	-0.913	-0.959	32.644	-0.188	-0.188	0.000	0.000	0.000	0.000
294	A	340	HIS	0	-0.013	-0.017	34.604	0.002	0.002	0.000	0.000	0.000	0.000
295	A	341	HIS	0	0.005	0.008	35.141	0.011	0.011	0.000	0.000	0.000	0.000
296	A	342	SER	0	-0.014	-0.033	31.141	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	343	LEU	0	-0.012	-0.004	31.710	0.015	0.015	0.000	0.000	0.000	0.000
298	A	344	ILE	0	0.001	-0.005	28.330	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	345	LEU	0	-0.010	0.011	29.257	0.019	0.019	0.000	0.000	0.000	0.000
300	A	346	SER	0	0.021	0.006	28.440	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	347	GLN	0	0.027	-0.025	23.959	0.026	0.026	0.000	0.000	0.000	0.000
302	A	348	ASP	-1	-0.912	-0.933	28.620	-0.257	-0.257	0.000	0.000	0.000	0.000
303	A	349	GLY	0	-0.003	-0.003	31.831	0.018	0.018	0.000	0.000	0.000	0.000
304	A	350	ASP	-1	-0.909	-0.948	33.532	-0.203	-0.203	0.000	0.000	0.000	0.000
305	A	351	LEU	0	0.012	-0.006	33.095	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	352	TYR	0	-0.002	-0.008	32.830	0.021	0.021	0.000	0.000	0.000	0.000
307	A	353	SER	0	-0.011	-0.006	33.972	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	354	CYS	0	-0.013	0.004	33.961	0.001	0.001	0.000	0.000	0.000	0.000
309	A	355	GLY	0	0.034	0.003	36.147	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	356	ARG	1	0.820	0.884	37.905	0.158	0.158	0.000	0.000	0.000	0.000
311	A	357	LEU	0	0.035	0.008	40.789	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	358	ASP	-1	-0.822	-0.851	44.050	-0.128	-0.128	0.000	0.000	0.000	0.000
313	A	359	MET	0	-0.040	-0.002	43.158	0.005	0.005	0.000	0.000	0.000	0.000
314	A	360	PHE	0	0.040	0.020	44.479	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	361	GLU	-1	-0.728	-0.855	39.120	-0.166	-0.166	0.000	0.000	0.000	0.000
316	A	362	VAL	0	-0.038	-0.020	38.374	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	363	GLY	0	-0.004	0.009	40.220	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	364	ILE	0	-0.013	-0.017	40.639	0.000	0.000	0.000	0.000	0.000	0.000
319	A	365	PRO	0	0.029	0.030	44.306	0.003	0.003	0.000	0.000	0.000	0.000
320	A	366	LYS	1	0.997	0.971	48.087	0.101	0.101	0.000	0.000	0.000	0.000
321	A	367	ASP	-1	-0.991	-0.997	50.460	-0.113	-0.113	0.000	0.000	0.000	0.000
322	A	368	ASN	0	-0.038	-0.017	47.180	0.003	0.003	0.000	0.000	0.000	0.000
323	A	369	LEU	0	-0.069	-0.019	45.658	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	370	PRO	0	0.007	0.017	42.725	0.006	0.006	0.000	0.000	0.000	0.000
325	A	371	GLU	-1	-0.922	-0.970	45.864	-0.106	-0.106	0.000	0.000	0.000	0.000
326	A	372	TYR	0	-0.047	-0.043	40.127	0.004	0.004	0.000	0.000	0.000	0.000
327	A	373	THR	0	-0.061	-0.046	43.538	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	374	TYR	0	0.036	0.014	43.745	0.006	0.006	0.000	0.000	0.000	0.000
329	A	375	LYS	1	0.935	0.950	45.509	0.103	0.103	0.000	0.000	0.000	0.000
330	A	376	ASP	-1	-0.789	-0.895	48.806	-0.101	-0.101	0.000	0.000	0.000	0.000
331	A	377	VAL	0	0.005	-0.006	49.936	0.003	0.003	0.000	0.000	0.000	0.000
332	A	378	HIS	0	-0.060	-0.027	53.041	0.006	0.006	0.000	0.000	0.000	0.000
333	A	379	GLY	0	-0.016	0.002	53.471	0.002	0.002	0.000	0.000	0.000	0.000
334	A	380	LYS	1	0.910	0.958	49.887	0.107	0.107	0.000	0.000	0.000	0.000
335	A	381	ALA	0	-0.009	-0.004	48.032	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	382	ARG	1	0.796	0.856	45.313	0.124	0.124	0.000	0.000	0.000	0.000
337	A	383	ALA	0	0.011	-0.003	40.994	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	384	VAL	0	0.034	0.035	40.001	0.007	0.007	0.000	0.000	0.000	0.000
339	A	385	PRO	0	-0.001	0.021	38.074	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	386	LEU	0	0.010	0.013	36.032	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	387	PRO	0	-0.014	-0.009	32.581	0.003	0.003	0.000	0.000	0.000	0.000
342	A	388	THR	0	0.009	0.030	35.368	0.008	0.008	0.000	0.000	0.000	0.000
343	A	389	LYS	1	0.908	0.974	37.405	0.184	0.184	0.000	0.000	0.000	0.000
344	A	390	LEU	0	-0.003	0.006	38.409	0.010	0.010	0.000	0.000	0.000	0.000
345	A	391	ASN	0	-0.006	-0.013	40.496	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	392	ASN	0	-0.023	-0.017	43.356	0.002	0.002	0.000	0.000	0.000	0.000
347	A	393	VAL	0	0.016	0.022	40.017	0.002	0.002	0.000	0.000	0.000	0.000
348	A	394	PRO	0	-0.010	0.002	40.348	0.000	0.000	0.000	0.000	0.000	0.000
349	A	395	LYS	1	0.899	0.965	36.166	0.201	0.201	0.000	0.000	0.000	0.000
350	A	396	PHE	0	0.006	-0.012	34.707	0.003	0.003	0.000	0.000	0.000	0.000
351	A	397	LYS	1	0.948	0.974	31.336	0.238	0.238	0.000	0.000	0.000	0.000
352	A	398	SER	0	-0.016	-0.014	30.037	-0.022	-0.022	0.000	0.000	0.000	0.000
353	A	399	VAL	0	0.027	0.008	30.456	0.023	0.023	0.000	0.000	0.000	0.000
354	A	400	ALA	0	0.012	0.012	30.466	-0.023	-0.023	0.000	0.000	0.000	0.000
355	A	401	ALA	0	0.017	-0.002	32.011	0.016	0.016	0.000	0.000	0.000	0.000
356	A	402	GLY	0	0.037	0.032	32.781	-0.013	-0.013	0.000	0.000	0.000	0.000
357	A	403	SER	0	-0.068	-0.059	35.274	0.001	0.001	0.000	0.000	0.000	0.000
358	A	404	HIS	1	0.732	0.817	36.775	0.173	0.173	0.000	0.000	0.000	0.000
359	A	405	HIS	0	0.026	0.036	38.184	0.011	0.011	0.000	0.000	0.000	0.000
360	A	406	SER	0	0.032	0.022	36.319	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	407	VAL	0	0.014	-0.005	36.022	0.014	0.014	0.000	0.000	0.000	0.000
362	A	408	ALA	0	0.002	0.012	35.144	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	409	VAL	0	-0.019	-0.001	34.408	0.016	0.016	0.000	0.000	0.000	0.000
364	A	410	ALA	0	0.058	0.027	35.489	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	411	GLN	0	-0.008	-0.032	34.457	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	412	ASN	0	0.009	-0.005	36.413	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	413	GLY	0	0.039	0.035	37.457	0.007	0.007	0.000	0.000	0.000	0.000
368	A	414	ILE	0	0.009	0.018	38.429	0.004	0.004	0.000	0.000	0.000	0.000
369	A	415	ALA	0	0.005	-0.001	38.878	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	416	TYR	0	-0.013	-0.016	39.486	0.015	0.015	0.000	0.000	0.000	0.000
371	A	417	SER	0	-0.022	-0.035	39.684	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	418	TRP	0	-0.049	-0.020	37.125	0.004	0.004	0.000	0.000	0.000	0.000
373	A	419	GLY	0	0.007	0.008	41.441	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	420	PHE	0	0.028	-0.014	42.772	0.005	0.005	0.000	0.000	0.000	0.000
375	A	421	GLY	0	0.005	0.003	44.374	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	422	GLU	-1	-0.928	-0.942	47.121	-0.115	-0.115	0.000	0.000	0.000	0.000
377	A	423	THR	0	-0.025	-0.008	44.074	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	424	TYR	0	0.042	0.001	45.575	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	425	ALA	0	0.046	0.023	40.678	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	426	VAL	0	0.058	0.045	41.403	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	427	GLY	0	-0.014	0.015	43.307	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	428	LEU	0	-0.008	-0.019	45.133	0.003	0.003	0.000	0.000	0.000	0.000
383	A	429	GLY	0	-0.034	-0.017	48.039	0.005	0.005	0.000	0.000	0.000	0.000
384	A	430	PRO	0	-0.085	-0.039	50.767	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	431	PHE	0	0.008	-0.018	51.837	0.006	0.006	0.000	0.000	0.000	0.000
386	A	432	GLU	-1	-0.904	-0.950	50.996	-0.107	-0.107	0.000	0.000	0.000	0.000
387	A	433	ASP	-1	-0.956	-0.964	50.417	-0.106	-0.106	0.000	0.000	0.000	0.000
388	A	434	ASP	-1	-0.822	-0.915	47.094	-0.134	-0.134	0.000	0.000	0.000	0.000
389	A	435	THR	0	-0.063	-0.031	45.779	0.005	0.005	0.000	0.000	0.000	0.000
390	A	436	GLU	-1	-0.860	-0.935	45.667	-0.129	-0.129	0.000	0.000	0.000	0.000
391	A	437	VAL	0	0.033	0.019	44.535	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	438	PRO	0	-0.039	-0.015	40.920	0.002	0.002	0.000	0.000	0.000	0.000
393	A	439	THR	0	-0.002	-0.007	43.126	0.007	0.007	0.000	0.000	0.000	0.000
394	A	440	ARG	1	0.959	0.982	44.404	0.128	0.128	0.000	0.000	0.000	0.000
395	A	441	ILE	0	0.001	0.003	41.353	0.007	0.007	0.000	0.000	0.000	0.000
396	A	442	LYS	1	0.961	0.984	45.213	0.111	0.111	0.000	0.000	0.000	0.000
397	A	443	ASN	0	-0.002	-0.021	46.323	0.001	0.001	0.000	0.000	0.000	0.000
398	A	444	THR	0	0.044	0.015	48.021	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	445	ALA	0	-0.065	-0.026	45.636	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	446	THR	0	0.009	-0.002	42.263	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	447	GLN	0	-0.023	0.002	44.010	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	448	ASP	-1	-0.845	-0.914	45.820	-0.123	-0.123	0.000	0.000	0.000	0.000
403	A	449	HIS	0	-0.089	-0.062	40.123	0.002	0.002	0.000	0.000	0.000	0.000
404	A	450	ASN	0	0.018	0.024	36.044	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	451	ILE	0	-0.029	-0.027	35.679	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	452	ILE	0	-0.069	-0.046	30.749	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	453	LEU	0	-0.004	0.002	28.022	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	454	VAL	0	0.004	-0.014	31.378	0.023	0.023	0.000	0.000	0.000	0.000
409	A	455	GLY	0	0.011	0.005	31.137	-0.024	-0.024	0.000	0.000	0.000	0.000
410	A	456	CYS	0	-0.059	-0.019	32.346	0.018	0.018	0.000	0.000	0.000	0.000
411	A	457	GLY	0	0.085	0.049	33.097	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	458	GLY	0	-0.025	-0.023	35.191	0.004	0.004	0.000	0.000	0.000	0.000
413	A	459	GLN	0	-0.001	-0.006	37.635	0.008	0.008	0.000	0.000	0.000	0.000
414	A	460	PHE	0	-0.020	0.001	35.091	0.009	0.009	0.000	0.000	0.000	0.000
415	A	461	SER	0	0.021	0.004	36.870	-0.015	-0.015	0.000	0.000	0.000	0.000
416	A	462	VAL	0	-0.010	-0.001	34.352	0.011	0.011	0.000	0.000	0.000	0.000
417	A	463	SER	0	0.005	-0.009	35.051	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	464	GLY	0	0.051	0.027	34.109	0.007	0.007	0.000	0.000	0.000	0.000
419	A	465	GLY	0	0.015	0.006	34.935	-0.010	-0.010	0.000	0.000	0.000	0.000
420	A	466	VAL	0	-0.007	0.009	35.809	0.003	0.003	0.000	0.000	0.000	0.000
421	A	467	LYS	1	0.928	0.978	38.521	0.131	0.131	0.000	0.000	0.000	0.000
422	A	468	LEU	0	-0.008	0.002	40.516	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	469	SER	0	0.004	-0.001	42.862	0.007	0.007	0.000	0.000	0.000	0.000
424	A	470	ASP	-1	-0.856	-0.941	45.105	-0.107	-0.107	0.000	0.000	0.000	0.000
425	A	471	GLU	-1	-0.930	-0.952	46.840	-0.103	-0.103	0.000	0.000	0.000	0.000
426	A	472	ASP	-1	-0.891	-0.964	42.234	-0.141	-0.141	0.000	0.000	0.000	0.000
427	A	473	ALA	0	-0.084	-0.048	45.307	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	474	GLU	-1	-0.911	-0.948	46.794	-0.096	-0.096	0.000	0.000	0.000	0.000
429	A	475	LYS	1	0.900	0.964	44.472	0.127	0.127	0.000	0.000	0.000	0.000
430	A	476	ARG	1	0.803	0.890	41.338	0.156	0.156	0.000	0.000	0.000	0.000
431	A	477	ALA	0	-0.081	-0.051	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	478	ASP	-1	-0.850	-0.926	49.494	-0.100	-0.100	0.000	0.000	0.000	0.000
433	A	479	GLU	-1	-0.962	-0.984	45.339	-0.136	-0.136	0.000	0.000	0.000	0.000
434	A	480	MET	0	-0.140	-0.087	45.869	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	481	ASP	-1	-1.020	-0.994	49.080	-0.097	-0.097	0.000	0.000	0.000	0.000
436	A	482	ASP	-1	-0.892	-0.926	52.131	-0.097	-0.097	0.000	0.000	0.000	0.000
437	A	483	LEU	0	-0.170	-0.082	47.561	-0.001	-0.001	0.000	0.000	0.000	0.000

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