FMO DATABASE

FMODB ID: 4325N

Calculation Name: 1VH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VH4

Chain ID: A

ChEMBL ID:

UniProt ID: P77689

Base Structure: X-ray

Registration Date: 2023-06-20

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	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7415631.045462
FMO2-HF: Nuclear repulsion	7255945.923004
FMO2-HF: Total energy	-159685.122458
FMO2-MP2: Total energy	-160156.740031

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:9:ASN)

Summations of interaction energy for fragment #1(A:9:ASN)

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.
-6.264	-1.446	2.947	-3.083	-4.682	-0.017

Interaction energy analysis for fragmet #1(A:9:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.001

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	11	LEU	0	0.018	0.009	3.518	-1.536	0.008	-0.003	-0.570	-0.971	0.002
4	A	12	GLN	0	0.042	0.018	2.471	-3.940	-2.180	2.451	-1.794	-2.417	-0.016
5	A	13	GLN	0	0.021	0.013	2.497	0.887	2.169	0.500	-0.670	-1.112	-0.003
6	A	14	TRP	0	0.035	0.006	5.839	0.532	0.532	0.000	0.000	0.000	0.000
7	A	15	HIS	0	-0.023	-0.008	7.646	0.228	0.228	0.000	0.000	0.000	0.000
8	A	16	HIS	0	0.031	0.007	6.815	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.029	-0.010	9.792	0.047	0.047	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.043	-0.012	12.083	0.052	0.052	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.889	-0.946	13.301	0.345	0.345	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.034	0.046	14.182	0.027	0.027	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.800	-0.925	15.936	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	22	GLY	0	-0.017	-0.035	19.837	0.026	0.026	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.031	-0.022	23.477	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.759	0.918	19.101	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	25	ARG	1	0.875	0.943	16.410	0.057	0.057	0.000	0.000	0.000	0.000
18	A	26	SER	0	0.088	0.054	21.377	0.016	0.016	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.029	-0.004	21.952	0.002	0.002	0.000	0.000	0.000	0.000
20	A	28	GLN	0	0.099	0.044	22.427	0.006	0.006	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.021	0.021	19.175	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.006	-0.006	17.098	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	GLN	0	-0.033	-0.022	17.906	0.014	0.014	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.002	-0.010	17.460	0.011	0.011	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.029	0.023	11.255	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.040	-0.014	13.450	0.015	0.015	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.026	0.011	14.674	0.032	0.032	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.011	0.000	10.191	0.008	0.008	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.041	-0.021	8.576	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.869	0.950	10.649	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.082	-0.037	13.053	0.008	0.008	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.001	0.005	8.690	0.013	0.013	0.000	0.000	0.000	0.000
33	A	41	LEU	0	0.001	-0.016	4.884	0.012	0.012	0.000	0.000	0.000	0.000
34	A	42	PRO	0	0.002	0.024	8.718	0.019	0.019	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.041	0.005	10.646	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.903	0.938	12.550	0.206	0.206	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.940	0.957	15.603	0.041	0.041	0.000	0.000	0.000	0.000
38	A	46	HIS	0	0.019	0.034	15.350	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	47	GLU	-1	-0.891	-0.940	17.338	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	48	ASN	0	-0.028	-0.018	19.003	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	49	TRP	0	0.055	-0.002	14.908	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.951	0.988	17.008	0.071	0.071	0.000	0.000	0.000	0.000
43	A	51	TYR	0	0.009	0.003	19.467	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	52	THR	0	-0.011	-0.029	16.420	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	53	PRO	0	-0.033	-0.014	14.793	0.022	0.022	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.070	0.033	10.012	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.888	-0.932	9.540	-0.375	-0.375	0.000	0.000	0.000	0.000
48	A	56	GLY	0	-0.019	-0.013	9.221	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.033	-0.002	9.445	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.010	-0.022	4.457	-0.274	-0.116	0.000	-0.031	-0.127	0.000
51	A	59	ASN	0	-0.081	-0.033	4.406	-0.454	-0.380	-0.001	-0.018	-0.055	0.000
52	A	60	SER	0	0.011	0.009	5.508	0.110	0.110	0.000	0.000	0.000	0.000
53	A	61	GLN	0	0.000	0.006	5.072	-1.504	-1.504	0.000	0.000	0.000	0.000
54	A	62	PHE	0	-0.001	-0.002	5.961	0.353	0.353	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.013	0.019	9.000	0.077	0.077	0.000	0.000	0.000	0.000
56	A	64	SER	0	0.010	-0.016	12.050	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.039	-0.014	15.157	0.047	0.047	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.006	0.000	18.362	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.014	-0.006	21.692	0.014	0.014	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.969	-0.980	24.020	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.024	-0.016	26.527	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.022	0.014	30.074	0.007	0.007	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.050	-0.006	33.766	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	72	GLN	0	0.027	0.014	36.243	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	73	GLN	0	0.028	0.013	29.682	0.002	0.002	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.838	0.926	32.482	0.069	0.069	0.000	0.000	0.000	0.000
67	A	75	ASP	-1	-0.873	-0.956	33.461	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.044	-0.013	34.044	0.001	0.001	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.008	-0.002	28.780	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.053	-0.026	32.846	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.008	0.006	34.215	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.040	-0.027	36.820	0.004	0.004	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.000	-0.015	38.761	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.821	-0.871	41.433	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	83	SER	0	-0.060	-0.045	39.265	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	VAL	0	0.029	0.021	38.717	0.001	0.001	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.957	0.983	35.125	0.069	0.069	0.000	0.000	0.000	0.000
78	A	86	LEU	0	-0.010	-0.002	33.073	0.002	0.002	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.002	-0.012	30.359	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.039	-0.022	26.336	0.004	0.004	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.024	0.005	25.025	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.763	-0.869	20.772	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	91	GLY	0	-0.016	-0.006	20.912	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.825	0.898	20.781	0.115	0.115	0.000	0.000	0.000	0.000
85	A	93	TYR	0	0.056	0.026	24.997	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.027	0.007	28.596	0.004	0.004	0.000	0.000	0.000	0.000
87	A	95	PRO	0	0.041	0.019	30.886	0.001	0.001	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.010	0.004	34.233	0.001	0.001	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.062	-0.026	31.367	0.001	0.001	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.019	-0.012	33.658	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.861	-0.916	36.106	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.020	-0.010	38.808	0.001	0.001	0.000	0.000	0.000	0.000
93	A	101	THR	0	0.043	0.004	37.286	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.936	-0.943	40.665	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.007	-0.007	43.492	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.060	-0.043	42.198	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	105	GLY	0	-0.017	-0.011	44.573	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.057	-0.070	39.159	0.000	0.000	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.954	-0.973	39.977	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.007	-0.016	34.787	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.042	-0.016	35.257	0.004	0.004	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.000	0.007	29.710	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	ASN	0	-0.002	0.002	30.283	0.003	0.003	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.775	-0.908	24.252	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.942	-0.952	27.065	0.011	0.011	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.801	0.862	21.272	0.037	0.037	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.043	-0.028	28.433	0.006	0.006	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.008	0.014	30.890	0.002	0.002	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.073	-0.026	26.449	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.002	0.011	29.387	0.005	0.005	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.915	-0.955	26.747	0.008	0.008	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.083	-0.052	23.283	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.021	0.009	25.249	0.005	0.005	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.026	0.013	22.008	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	ALA	0	-0.025	-0.011	19.647	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.832	-0.921	16.887	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.001	-0.010	11.937	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	126	PHE	0	0.015	-0.009	11.038	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.023	0.045	14.832	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.024	0.008	14.734	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	129	LEU	0	0.001	0.011	11.063	0.001	0.001	0.000	0.000	0.000	0.000
122	A	130	THR	0	0.018	0.000	14.143	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.836	-0.891	17.403	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.097	-0.038	14.731	0.003	0.003	0.000	0.000	0.000	0.000
125	A	133	LEU	0	0.005	-0.015	12.024	0.009	0.009	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.002	0.020	16.611	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.032	-0.011	19.976	0.007	0.007	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.073	-0.023	22.070	0.013	0.013	0.000	0.000	0.000	0.000
129	A	137	VAL	0	0.013	0.005	24.752	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.012	-0.037	27.281	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.046	-0.012	30.223	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	140	ILE	0	0.007	-0.002	32.531	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	ALA	0	0.044	0.030	35.509	0.001	0.001	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.009	0.019	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.951	0.968	41.883	0.017	0.017	0.000	0.000	0.000	0.000
136	A	144	ARG	1	1.029	1.000	44.800	0.010	0.010	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.031	-0.010	47.009	0.000	0.000	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.123	-0.046	46.156	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.940	0.970	46.115	0.025	0.025	0.000	0.000	0.000	0.000
140	A	148	PRO	0	-0.015	0.005	42.692	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.009	0.010	45.679	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.823	0.911	43.494	0.042	0.042	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.028	0.038	39.664	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.032	0.024	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.009	-0.008	33.780	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	154	LEU	0	0.002	-0.003	30.256	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.028	-0.004	30.304	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	HIS	0	-0.007	-0.011	25.012	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.010	0.002	26.082	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.043	0.040	19.353	0.007	0.007	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.037	-0.019	21.339	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.023	0.017	17.802	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.013	-0.007	15.598	0.040	0.040	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.008	-0.007	17.966	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	163	GLY	0	-0.006	-0.003	16.470	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.932	-0.982	12.140	-0.670	-0.670	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-1.011	-0.998	10.901	-0.607	-0.607	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.038	-0.026	10.364	0.093	0.093	0.000	0.000	0.000	0.000
159	A	167	ASN	0	0.026	0.009	11.877	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.067	-0.034	12.153	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	169	ALA	0	0.025	0.020	14.695	0.030	0.030	0.000	0.000	0.000	0.000
162	A	170	HIS	0	0.045	0.035	13.603	0.038	0.038	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.026	-0.039	18.799	0.024	0.024	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.834	0.899	22.482	0.053	0.053	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.010	0.007	24.384	0.012	0.012	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.083	0.060	28.062	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.035	-0.004	30.585	0.001	0.001	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.926	-0.958	34.069	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.023	-0.016	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.087	0.032	39.946	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.925	-0.970	42.746	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.010	-0.003	45.563	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.078	-0.016	43.199	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.878	-0.962	43.690	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.006	-0.008	40.099	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.025	-0.012	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.012	0.001	33.742	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.003	-0.014	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.792	-0.884	27.342	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	188	HIS	0	0.028	0.010	30.144	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	189	PHE	0	-0.004	0.016	23.719	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.005	-0.003	26.394	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	SER	0	0.029	-0.025	22.238	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.053	-0.016	24.216	0.011	0.011	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.021	-0.001	23.163	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.897	-0.958	23.805	-0.214	-0.214	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.040	0.005	19.322	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.903	0.961	11.464	0.753	0.753	0.000	0.000	0.000	0.000
189	A	197	HIS	0	0.057	0.053	15.605	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	198	PHE	0	-0.049	-0.044	12.010	0.004	0.004	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.026	-0.047	14.961	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	GLY	0	0.025	0.018	17.318	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.009	-0.012	18.098	0.010	0.010	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.780	0.876	21.383	0.057	0.057	0.000	0.000	0.000	0.000
195	A	203	PHE	0	0.039	0.011	23.336	0.005	0.005	0.000	0.000	0.000	0.000
196	A	204	THR	0	-0.047	-0.032	26.131	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.020	-0.014	28.796	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ASN	0	-0.031	-0.009	32.559	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	VAL	0	-0.015	-0.011	35.202	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.049	0.023	38.443	0.002	0.002	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.077	0.040	41.361	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.025	-0.024	44.580	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.050	0.005	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	212	HIS	0	0.011	-0.013	42.626	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.013	-0.001	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	214	GLN	0	-0.073	-0.031	38.909	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	215	HIS	0	0.012	0.013	30.132	0.003	0.003	0.000	0.000	0.000	0.000
208	A	216	ILE	0	0.016	0.011	34.403	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.786	0.900	23.859	0.125	0.125	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.009	-0.007	30.545	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	ALA	0	0.030	0.016	25.051	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	220	PHE	0	-0.024	-0.028	26.964	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.733	-0.836	21.948	-0.213	-0.213	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.012	-0.010	20.993	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	223	PRO	0	0.022	-0.028	22.370	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.007	0.006	18.264	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	225	SER	0	0.004	0.014	17.146	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	226	HIS	0	-0.027	0.007	13.905	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	HIS	0	0.029	0.018	16.555	0.012	0.012	0.000	0.000	0.000	0.000
220	A	228	PHE	0	-0.044	-0.033	15.043	0.013	0.013	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.024	0.009	17.950	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	HIS	0	-0.042	-0.011	20.288	0.010	0.010	0.000	0.000	0.000	0.000
223	A	231	ASN	0	-0.024	-0.009	22.390	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.730	-0.861	25.862	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.035	-0.023	28.206	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	LEU	0	0.022	0.012	30.986	0.002	0.002	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.007	-0.003	34.137	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.024	0.021	37.819	0.002	0.002	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.872	-0.955	40.813	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.908	-0.956	44.255	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	239	ALA	0	-0.039	0.000	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	THR	0	-0.017	-0.026	42.205	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	ALA	0	-0.002	0.005	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.041	-0.020	38.191	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.041	-0.031	32.423	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	HIS	0	0.030	0.000	34.643	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	SER	0	-0.002	-0.001	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	246	PHE	0	0.003	-0.006	31.220	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	LEU	0	0.014	0.000	25.789	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.023	-0.014	27.965	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	249	GLY	0	0.064	0.009	25.231	0.003	0.003	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.018	0.021	21.010	0.003	0.003	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.019	-0.007	17.973	0.013	0.013	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.041	-0.027	16.088	0.010	0.010	0.000	0.000	0.000	0.000
245	A	253	LEU	0	0.014	0.020	18.414	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.821	0.899	17.163	0.116	0.116	0.000	0.000	0.000	0.000
247	A	255	HIS	0	0.040	0.029	20.204	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	256	ASN	0	-0.006	-0.005	19.676	0.011	0.011	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.008	0.005	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	258	SER	0	0.031	0.002	24.851	0.003	0.003	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.041	-0.045	27.811	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	GLN	0	-0.003	0.005	31.289	0.002	0.002	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.004	-0.001	33.724	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	ASN	0	0.000	-0.015	34.626	0.003	0.003	0.000	0.000	0.000	0.000
255	A	263	GLY	0	0.027	0.002	38.705	0.003	0.003	0.000	0.000	0.000	0.000
256	A	264	GLU	-1	-0.967	-0.976	42.311	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	265	ASN	0	-0.008	-0.014	45.158	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	SER	0	0.037	0.021	41.688	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	267	THR	0	-0.055	-0.031	42.694	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	LEU	0	0.009	0.013	34.910	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.895	0.937	38.180	0.048	0.048	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.007	0.006	31.450	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	271	ASN	0	0.037	0.014	34.558	0.003	0.003	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.040	-0.033	30.033	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	273	LEU	0	0.034	0.023	31.811	0.003	0.003	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.013	0.006	27.954	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	275	MET	0	-0.029	-0.016	29.068	0.007	0.007	0.000	0.000	0.000	0.000
268	A	276	PRO	0	0.019	0.032	25.654	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.037	0.000	26.795	0.010	0.010	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.890	0.947	25.148	0.202	0.202	0.000	0.000	0.000	0.000
271	A	279	ASN	0	0.008	0.001	21.651	0.013	0.013	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.818	-0.897	21.363	-0.223	-0.223	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.005	-0.009	19.735	0.013	0.013	0.000	0.000	0.000	0.000
274	A	282	CYS	0	-0.039	-0.008	21.571	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.772	-0.836	20.242	-0.110	-0.110	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.018	-0.020	23.067	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.853	0.901	21.192	0.093	0.093	0.000	0.000	0.000	0.000
278	A	286	THR	0	-0.036	-0.039	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	287	TRP	0	-0.029	-0.006	24.955	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.020	-0.015	28.430	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.766	-0.868	30.093	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	290	HIS	0	-0.005	-0.023	33.840	0.001	0.001	0.000	0.000	0.000	0.000
283	A	291	ASN	0	-0.006	-0.019	33.938	0.003	0.003	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.900	0.966	38.136	0.006	0.006	0.000	0.000	0.000	0.000
285	A	293	GLY	0	0.065	0.029	41.750	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.034	-0.030	44.373	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.016	0.047	41.583	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	ASN	0	-0.024	-0.020	43.234	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	297	SER	0	0.030	0.029	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	ARG	1	0.803	0.895	39.245	0.033	0.033	0.000	0.000	0.000	0.000
291	A	299	GLN	0	0.102	0.059	32.651	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	300	LEU	0	-0.032	-0.001	36.108	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	HIS	0	0.053	0.055	31.019	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	302	LYS	1	0.846	0.930	33.687	0.067	0.067	0.000	0.000	0.000	0.000
295	A	303	THR	0	0.007	-0.026	29.811	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.020	0.008	32.220	0.006	0.006	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.034	0.003	28.805	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	306	SER	0	0.019	0.011	30.487	0.008	0.008	0.000	0.000	0.000	0.000
299	A	307	ASP	-1	-0.855	-0.951	30.177	-0.146	-0.146	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.902	0.954	25.780	0.195	0.195	0.000	0.000	0.000	0.000
301	A	309	GLY	0	0.030	0.050	25.420	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.865	0.916	19.758	0.200	0.200	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.007	0.000	24.757	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	312	VAL	0	-0.029	-0.017	22.058	0.004	0.004	0.000	0.000	0.000	0.000
305	A	313	PHE	0	0.011	-0.002	25.280	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	314	ASN	0	-0.030	-0.029	24.667	0.002	0.002	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.051	0.033	26.671	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.018	0.006	27.327	0.002	0.002	0.000	0.000	0.000	0.000
309	A	317	ILE	0	-0.015	-0.022	29.916	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	318	ASN	0	-0.038	-0.025	32.292	0.002	0.002	0.000	0.000	0.000	0.000
311	A	319	VAL	0	0.009	0.002	34.230	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.071	0.037	37.457	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	GLN	0	0.043	0.007	38.638	0.000	0.000	0.000	0.000	0.000	0.000
314	A	322	HIS	0	-0.039	-0.027	41.668	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.004	0.039	41.322	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.015	-0.008	43.397	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	325	LYS	1	0.786	0.854	46.484	0.011	0.011	0.000	0.000	0.000	0.000
318	A	326	THR	0	0.026	0.024	40.667	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	327	ASP	-1	-0.886	-0.944	43.569	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	328	GLY	0	0.020	0.006	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	329	GLN	0	-0.078	-0.040	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	MET	0	-0.012	0.014	32.950	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	THR	0	0.018	0.010	36.898	0.002	0.002	0.000	0.000	0.000	0.000
324	A	332	ASN	0	0.017	0.018	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	333	ASN	0	-0.031	-0.020	34.975	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.007	0.007	32.233	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.006	0.010	34.872	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	LEU	0	-0.006	-0.012	32.068	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	337	MET	0	0.005	-0.009	34.371	0.007	0.007	0.000	0.000	0.000	0.000
330	A	338	GLY	0	-0.018	-0.010	34.375	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	LYS	1	0.912	0.946	34.180	0.108	0.108	0.000	0.000	0.000	0.000
332	A	340	LEU	0	-0.042	-0.021	29.122	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	ALA	0	-0.032	0.009	28.951	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.897	-0.945	25.272	-0.164	-0.164	0.000	0.000	0.000	0.000
335	A	343	VAL	0	-0.003	-0.021	28.136	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	344	ASP	-1	-0.923	-0.945	25.122	-0.116	-0.116	0.000	0.000	0.000	0.000
337	A	345	THR	0	-0.058	-0.051	27.295	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.907	0.951	23.863	0.060	0.060	0.000	0.000	0.000	0.000
339	A	347	PRO	0	0.015	0.034	28.616	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	GLN	0	-0.047	-0.046	27.421	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.032	-0.013	31.276	0.000	0.000	0.000	0.000	0.000	0.000
342	A	350	GLU	-1	-0.838	-0.896	30.326	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	351	ILE	0	-0.009	-0.011	34.990	0.000	0.000	0.000	0.000	0.000	0.000
344	A	352	TYR	0	-0.029	-0.012	34.641	0.002	0.002	0.000	0.000	0.000	0.000
345	A	353	ALA	0	-0.013	-0.009	40.359	0.002	0.002	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.879	-0.943	43.566	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.843	-0.879	46.451	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	356	VAL	0	-0.020	-0.016	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LYS	1	0.911	0.952	45.088	0.019	0.019	0.000	0.000	0.000	0.000
350	A	358	CYS	0	0.008	0.018	39.993	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.048	-0.021	40.786	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	HIS	0	0.091	0.023	34.173	0.000	0.000	0.000	0.000	0.000	0.000
353	A	361	GLY	0	0.002	0.015	37.923	0.002	0.002	0.000	0.000	0.000	0.000
354	A	362	ALA	0	0.005	-0.004	34.732	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	363	THR	0	-0.011	0.004	36.695	0.002	0.002	0.000	0.000	0.000	0.000
356	A	364	VAL	0	0.041	0.013	33.930	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.005	0.013	36.802	0.004	0.004	0.000	0.000	0.000	0.000
358	A	366	ARG	1	0.869	0.939	37.936	0.074	0.074	0.000	0.000	0.000	0.000
359	A	367	ILE	0	0.009	0.003	39.996	0.004	0.004	0.000	0.000	0.000	0.000
360	A	368	ASP	-1	-0.845	-0.925	42.907	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	369	ASP	-1	-0.821	-0.914	45.190	-0.072	-0.072	0.000	0.000	0.000	0.000
362	A	370	GLU	-1	-0.903	-0.948	47.437	-0.050	-0.050	0.000	0.000	0.000	0.000
363	A	371	GLN	0	-0.011	-0.002	47.227	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	ILE	0	-0.008	-0.011	44.999	0.001	0.001	0.000	0.000	0.000	0.000
365	A	373	PHE	0	-0.026	-0.019	48.826	0.001	0.001	0.000	0.000	0.000	0.000
366	A	374	TYR	0	0.017	0.013	51.981	0.002	0.002	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.034	0.013	49.224	0.002	0.002	0.000	0.000	0.000	0.000
368	A	376	ARG	1	0.996	1.013	51.551	0.057	0.057	0.000	0.000	0.000	0.000
369	A	377	SER	0	-0.157	-0.085	53.254	0.002	0.002	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.894	0.938	55.883	0.046	0.046	0.000	0.000	0.000	0.000
371	A	379	GLY	0	-0.013	0.012	56.283	0.001	0.001	0.000	0.000	0.000	0.000
372	A	380	ILE	0	-0.004	0.006	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	ASN	0	-0.007	0.001	48.312	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	382	GLN	0	0.050	0.008	43.717	0.002	0.002	0.000	0.000	0.000	0.000
375	A	383	GLN	0	0.033	0.024	42.525	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	384	ASP	-1	-0.842	-0.929	44.184	-0.070	-0.070	0.000	0.000	0.000	0.000
377	A	385	ALA	0	-0.034	-0.023	46.511	0.001	0.001	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.002	-0.025	40.800	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	0.013	0.012	41.041	0.001	0.001	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.023	0.000	42.768	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	ILE	0	-0.016	-0.006	42.947	0.001	0.001	0.000	0.000	0.000	0.000
382	A	390	ILE	0	-0.002	-0.009	37.668	0.000	0.000	0.000	0.000	0.000	0.000
383	A	391	TYR	0	0.011	-0.006	39.668	0.000	0.000	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.011	-0.001	41.911	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	PHE	0	-0.049	-0.017	36.369	0.003	0.003	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.046	0.016	38.070	0.001	0.001	0.000	0.000	0.000	0.000
387	A	395	ALA	0	0.029	0.027	39.459	0.000	0.000	0.000	0.000	0.000	0.000
388	A	396	GLU	-1	-0.960	-0.976	41.606	-0.051	-0.051	0.000	0.000	0.000	0.000
389	A	397	LEU	0	-0.052	-0.031	35.368	0.001	0.001	0.000	0.000	0.000	0.000
390	A	398	THR	0	-0.018	-0.023	38.332	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	GLU	-1	-0.839	-0.917	40.294	-0.054	-0.054	0.000	0.000	0.000	0.000
392	A	400	ALA	0	-0.058	-0.015	39.958	0.003	0.003	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.074	-0.031	37.632	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	ARG	1	0.961	0.973	41.728	0.045	0.045	0.000	0.000	0.000	0.000
395	A	403	ASP	-1	-0.832	-0.904	42.566	-0.055	-0.055	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.772	-0.891	43.408	-0.059	-0.059	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.027	0.012	44.140	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	406	LEU	0	-0.016	-0.017	36.949	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	407	LYS	1	0.841	0.915	39.391	0.051	0.051	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.051	-0.033	40.402	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	409	GLN	0	-0.020	-0.008	37.400	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	410	VAL	0	0.002	0.010	35.093	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	411	LEU	0	-0.007	-0.010	36.376	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	412	ALA	0	0.017	0.013	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	413	ARG	1	0.815	0.920	27.342	0.144	0.144	0.000	0.000	0.000	0.000
406	A	414	ILE	0	-0.026	-0.026	33.680	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	415	GLY	0	0.040	0.017	35.267	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	416	GLN	0	-0.046	-0.024	31.599	0.004	0.004	0.000	0.000	0.000	0.000
409	A	417	ARG	1	0.746	0.863	26.462	0.154	0.154	0.000	0.000	0.000	0.000
410	A	418	LEU	0	-0.039	0.007	33.375	0.000	0.000	0.000	0.000	0.000	0.000
411	A	419	PRO	0	-0.003	-0.014	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	420	GLY	0	0.007	0.006	38.038	0.005	0.005	0.000	0.000	0.000	0.000
413	A	421	GLY	0	-0.032	0.001	36.334	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASN)