FMO DATABASE

FMODB ID: YY3J2

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7424756.672274
FMO2-HF: Nuclear repulsion	7265069.655025
FMO2-HF: Total energy	-159687.017249
FMO2-MP2: Total energy	-160158.651534

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.
-8.877	-5.563	5.518	-3.508	-5.322	-0.025

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 : 0.048 / 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	0.029	0.013	3.467	-1.887	-0.334	-0.005	-0.608	-0.940	0.001
4	A	12	GLN	0	0.045	0.020	2.116	-4.940	-4.723	5.425	-2.317	-3.325	-0.024
5	A	13	GLN	0	0.006	0.000	2.843	0.864	2.053	0.100	-0.508	-0.781	-0.002
6	A	14	TRP	0	0.036	0.008	5.905	0.669	0.669	0.000	0.000	0.000	0.000
7	A	15	HIS	0	-0.034	-0.021	7.588	0.272	0.272	0.000	0.000	0.000	0.000
8	A	16	HIS	0	0.023	0.005	6.789	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.016	-0.007	9.958	0.069	0.069	0.000	0.000	0.000	0.000
10	A	18	PHE	0	-0.037	-0.007	11.776	0.078	0.078	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.870	-0.938	12.966	0.227	0.227	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.030	0.046	14.290	0.032	0.032	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.796	-0.880	15.963	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.023	0.014	19.831	0.029	0.029	0.000	0.000	0.000	0.000
15	A	23	THR	0	-0.030	-0.012	22.561	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.720	0.845	17.652	0.063	0.063	0.000	0.000	0.000	0.000
17	A	25	ARG	1	0.836	0.915	15.959	0.160	0.160	0.000	0.000	0.000	0.000
18	A	26	SER	0	0.029	0.009	21.195	0.022	0.022	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.016	-0.018	21.852	0.007	0.007	0.000	0.000	0.000	0.000
20	A	28	GLN	0	0.097	0.048	21.770	0.011	0.011	0.000	0.000	0.000	0.000
21	A	29	ALA	0	0.045	0.035	19.057	0.014	0.014	0.000	0.000	0.000	0.000
22	A	30	GLN	0	0.045	0.010	16.473	0.011	0.011	0.000	0.000	0.000	0.000
23	A	31	GLN	0	-0.050	-0.031	17.344	0.027	0.027	0.000	0.000	0.000	0.000
24	A	32	HIS	0	-0.007	-0.013	17.061	0.022	0.022	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.024	0.020	10.828	0.025	0.025	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.021	-0.011	12.874	0.079	0.079	0.000	0.000	0.000	0.000
27	A	35	GLN	0	0.030	0.016	14.330	0.046	0.046	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.015	0.024	9.790	0.057	0.057	0.000	0.000	0.000	0.000
29	A	37	LEU	0	-0.023	-0.017	7.854	0.108	0.108	0.000	0.000	0.000	0.000
30	A	38	ARG	1	0.826	0.919	10.163	-0.196	-0.196	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.065	-0.044	12.211	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.018	0.006	8.269	0.058	0.058	0.000	0.000	0.000	0.000
33	A	41	LEU	0	0.013	-0.013	5.328	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	42	PRO	0	-0.012	0.018	9.014	0.050	0.050	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.027	0.000	11.021	0.055	0.055	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.840	0.888	13.246	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.960	0.972	16.385	-0.424	-0.424	0.000	0.000	0.000	0.000
38	A	46	HIS	0	0.032	0.033	15.934	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	47	GLU	-1	-0.767	-0.868	17.966	0.163	0.163	0.000	0.000	0.000	0.000
40	A	48	ASN	0	0.007	-0.002	19.307	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	49	TRP	0	0.028	-0.001	15.458	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	50	LYS	1	0.870	0.957	17.418	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	51	TYR	0	0.001	-0.018	19.502	0.004	0.004	0.000	0.000	0.000	0.000
44	A	52	THR	0	-0.012	-0.020	17.202	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	53	PRO	0	-0.038	-0.007	14.988	0.065	0.065	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.068	0.025	10.421	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.795	-0.878	9.592	0.173	0.173	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.003	0.001	9.134	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.038	0.001	9.360	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.030	-0.003	4.569	-0.392	-0.239	-0.001	-0.025	-0.126	0.000
51	A	59	ASN	0	-0.088	-0.036	4.018	-0.849	-0.706	0.000	-0.048	-0.095	0.000
52	A	60	SER	0	-0.015	-0.016	5.086	0.414	0.414	0.000	0.000	0.000	0.000
53	A	61	GLN	0	0.026	0.035	5.085	-2.188	-2.129	-0.001	-0.002	-0.055	0.000
54	A	62	PHE	0	0.000	-0.009	5.910	0.562	0.562	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.007	0.015	8.706	0.029	0.029	0.000	0.000	0.000	0.000
56	A	64	SER	0	0.024	-0.004	11.981	0.058	0.058	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.020	-0.009	15.117	0.062	0.062	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.022	0.008	18.054	0.005	0.005	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.002	0.006	21.103	0.008	0.008	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.979	-0.988	23.612	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	69	ILE	0	-0.025	-0.014	25.691	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	70	SER	0	0.021	-0.006	29.572	0.011	0.011	0.000	0.000	0.000	0.000
63	A	71	PRO	0	0.055	0.009	33.363	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	72	GLN	0	0.040	0.022	35.882	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	73	GLN	0	0.027	0.020	29.652	0.004	0.004	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.816	0.878	32.146	0.101	0.101	0.000	0.000	0.000	0.000
67	A	75	ASP	-1	-0.803	-0.887	33.109	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	76	ALA	0	-0.044	-0.019	34.233	0.004	0.004	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.013	0.003	28.861	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	78	ALA	0	-0.018	-0.012	32.607	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.005	0.003	34.171	0.002	0.002	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.025	-0.018	36.849	0.002	0.002	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.002	-0.006	38.808	0.004	0.004	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.833	-0.877	41.111	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	83	SER	0	-0.059	-0.044	39.240	0.002	0.002	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.001	0.008	38.677	0.001	0.001	0.000	0.000	0.000	0.000
77	A	85	ARG	1	0.832	0.913	34.839	0.090	0.090	0.000	0.000	0.000	0.000
78	A	86	LEU	0	-0.035	-0.015	32.905	0.000	0.000	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.005	-0.006	30.052	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	88	PHE	0	-0.035	-0.019	25.901	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.026	0.005	24.409	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.794	-0.882	20.002	-0.323	-0.323	0.000	0.000	0.000	0.000
83	A	91	GLY	0	0.003	0.004	20.284	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.785	0.869	20.127	0.239	0.239	0.000	0.000	0.000	0.000
85	A	93	TYR	0	0.048	0.015	24.482	0.000	0.000	0.000	0.000	0.000	0.000
86	A	94	VAL	0	0.040	0.013	28.061	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	95	PRO	0	0.034	0.018	30.535	0.005	0.005	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.017	-0.006	34.000	0.004	0.004	0.000	0.000	0.000	0.000
89	A	97	LEU	0	-0.035	-0.006	30.607	0.001	0.001	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.030	-0.006	33.337	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.798	-0.883	35.713	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.025	-0.018	38.523	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	THR	0	0.046	0.017	36.911	0.002	0.002	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.932	-0.949	40.248	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.005	-0.007	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.051	-0.037	41.886	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	GLY	0	-0.017	-0.008	44.248	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.037	-0.045	39.025	0.004	0.004	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.822	-0.876	39.702	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.004	-0.015	34.684	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.059	-0.029	34.887	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.003	0.012	29.438	0.001	0.001	0.000	0.000	0.000	0.000
103	A	111	ASN	0	0.006	0.007	29.619	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	ASP	-1	-0.717	-0.836	23.609	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.855	-0.899	26.619	0.023	0.023	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.777	0.839	20.754	0.026	0.026	0.000	0.000	0.000	0.000
107	A	115	GLN	0	-0.104	-0.074	27.763	0.015	0.015	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.009	0.015	30.322	0.005	0.005	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.055	-0.013	26.225	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	118	PRO	0	-0.016	0.000	28.876	0.007	0.007	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.917	-0.963	26.100	0.088	0.088	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.074	-0.040	22.607	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.033	0.004	24.561	0.011	0.011	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.002	-0.003	21.384	0.007	0.007	0.000	0.000	0.000	0.000
115	A	123	ALA	0	-0.007	-0.008	19.954	0.004	0.004	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.791	-0.886	16.440	0.179	0.179	0.000	0.000	0.000	0.000
117	A	125	VAL	0	0.001	-0.007	11.643	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	126	PHE	0	0.010	-0.014	11.756	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.008	0.020	14.860	-0.048	-0.048	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.036	0.023	14.545	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.007	0.020	10.503	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	130	THR	0	0.002	-0.019	13.780	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.818	-0.869	17.086	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.050	-0.034	14.289	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.002	-0.014	11.551	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	134	ALA	0	0.013	0.033	16.028	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.047	-0.027	19.483	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.024	-0.011	21.689	0.005	0.005	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.020	-0.010	24.512	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.002	-0.027	26.996	0.001	0.001	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.021	0.005	29.526	0.006	0.006	0.000	0.000	0.000	0.000
132	A	140	ILE	0	-0.012	-0.015	32.354	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	141	ALA	0	0.008	0.009	35.194	0.005	0.005	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.011	0.010	38.307	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.835	0.889	41.611	0.013	0.013	0.000	0.000	0.000	0.000
136	A	144	ARG	1	0.853	0.880	44.468	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.004	0.008	46.893	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.116	-0.044	45.727	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	147	ARG	1	0.844	0.875	45.979	0.011	0.011	0.000	0.000	0.000	0.000
140	A	148	PRO	0	-0.009	0.005	42.408	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.019	-0.003	45.338	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LYS	1	0.845	0.915	43.319	0.047	0.047	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.013	0.024	39.393	0.002	0.002	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.013	0.013	35.161	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.009	-0.018	33.485	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.002	0.005	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.016	0.001	30.243	0.001	0.001	0.000	0.000	0.000	0.000
148	A	156	HIS	0	-0.012	-0.008	24.865	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	ILE	0	0.009	0.007	25.972	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.011	0.011	19.394	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	159	GLN	0	-0.051	-0.038	20.752	0.014	0.014	0.000	0.000	0.000	0.000
152	A	160	GLY	0	0.045	0.023	17.357	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	161	VAL	0	-0.013	-0.015	14.745	0.050	0.050	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.019	-0.015	17.792	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.003	-0.001	15.843	0.004	0.004	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.942	-0.976	11.660	-0.932	-0.932	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-1.014	-0.994	10.645	-1.335	-1.335	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.038	-0.021	10.540	0.197	0.197	0.000	0.000	0.000	0.000
159	A	167	ASN	0	0.024	0.014	11.707	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.069	-0.050	11.754	0.035	0.035	0.000	0.000	0.000	0.000
161	A	169	ALA	0	0.018	0.023	14.461	0.022	0.022	0.000	0.000	0.000	0.000
162	A	170	HIS	0	0.047	0.031	13.696	0.088	0.088	0.000	0.000	0.000	0.000
163	A	171	TYR	0	0.000	-0.011	18.675	0.018	0.018	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.812	0.875	22.292	0.019	0.019	0.000	0.000	0.000	0.000
165	A	173	HIS	0	-0.011	0.002	24.136	0.005	0.005	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.022	0.015	27.642	0.009	0.009	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.016	-0.003	30.303	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	176	ASP	-1	-0.820	-0.897	33.836	0.014	0.014	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.036	-0.012	36.610	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.069	0.025	39.806	0.004	0.004	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.790	-0.869	42.396	0.008	0.008	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.030	0.009	45.347	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.070	-0.008	42.953	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.786	-0.873	43.225	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.013	0.000	39.608	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.042	-0.021	39.334	0.002	0.002	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.027	-0.003	33.551	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	186	ILE	0	0.001	-0.006	33.472	0.003	0.003	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.715	-0.833	26.889	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	188	HIS	0	-0.006	-0.013	29.950	0.006	0.006	0.000	0.000	0.000	0.000
181	A	189	PHE	0	-0.013	0.006	23.964	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.000	0.000	26.459	0.003	0.003	0.000	0.000	0.000	0.000
183	A	191	SER	0	0.040	-0.006	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.023	-0.008	24.472	0.016	0.016	0.000	0.000	0.000	0.000
185	A	193	ASN	0	-0.023	-0.019	23.040	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.878	-0.949	23.765	-0.275	-0.275	0.000	0.000	0.000	0.000
187	A	195	ALA	0	-0.008	0.020	19.301	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.846	0.918	10.829	0.913	0.913	0.000	0.000	0.000	0.000
189	A	197	HIS	0	0.041	0.046	15.439	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	198	PHE	0	-0.036	-0.032	10.965	0.050	0.050	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.014	-0.021	14.822	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	200	GLY	0	0.019	0.022	17.294	0.026	0.026	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.017	-0.022	18.042	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	202	ARG	1	0.759	0.846	21.234	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	203	PHE	0	0.001	-0.006	23.120	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	204	THR	0	-0.011	-0.007	25.995	0.007	0.007	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.033	-0.023	28.562	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	206	ASN	0	-0.031	-0.027	32.323	0.009	0.009	0.000	0.000	0.000	0.000
199	A	207	VAL	0	-0.018	-0.005	35.031	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.048	0.023	38.507	0.004	0.004	0.000	0.000	0.000	0.000
201	A	209	ALA	0	0.055	0.024	41.230	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	210	ASN	0	-0.085	-0.069	44.564	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.033	0.021	42.010	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	212	HIS	0	0.013	0.007	42.356	0.002	0.002	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.031	0.011	34.873	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	214	GLN	0	-0.069	-0.028	38.789	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	HIS	0	0.025	0.022	29.995	0.002	0.002	0.000	0.000	0.000	0.000
208	A	216	ILE	0	0.000	-0.002	34.029	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.828	0.933	24.245	0.068	0.068	0.000	0.000	0.000	0.000
210	A	218	LEU	0	0.010	0.007	30.353	0.004	0.004	0.000	0.000	0.000	0.000
211	A	219	ALA	0	0.028	0.017	24.794	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	220	PHE	0	-0.005	-0.025	26.710	0.002	0.002	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.759	-0.844	21.865	-0.238	-0.238	0.000	0.000	0.000	0.000
214	A	222	ASN	0	0.019	-0.006	20.806	0.011	0.011	0.000	0.000	0.000	0.000
215	A	223	PRO	0	0.000	-0.029	22.158	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.040	-0.008	18.641	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	SER	0	0.011	0.016	17.127	-0.074	-0.074	0.000	0.000	0.000	0.000
218	A	226	HIS	0	-0.016	0.003	14.028	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	HIS	0	-0.018	-0.022	16.404	0.004	0.004	0.000	0.000	0.000	0.000
220	A	228	PHE	0	-0.028	-0.026	15.339	0.044	0.044	0.000	0.000	0.000	0.000
221	A	229	ALA	0	0.027	0.015	17.921	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	230	HIS	0	-0.055	-0.024	19.767	0.018	0.018	0.000	0.000	0.000	0.000
223	A	231	ASN	0	-0.019	-0.008	22.056	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.737	-0.840	25.147	0.063	0.063	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.027	-0.015	27.865	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	234	LEU	0	0.019	0.004	30.967	0.007	0.007	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.005	-0.003	34.125	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.026	0.019	37.848	0.005	0.005	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.835	-0.928	40.760	0.025	0.025	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.845	-0.917	44.241	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	ALA	0	-0.009	0.024	41.316	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	THR	0	-0.002	-0.032	42.089	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.002	0.004	36.817	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.032	-0.017	37.920	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.020	-0.016	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	HIS	0	0.035	0.012	34.321	0.004	0.004	0.000	0.000	0.000	0.000
237	A	245	SER	0	0.004	0.006	29.050	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	246	PHE	0	0.008	-0.008	31.017	0.004	0.004	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.001	-0.009	25.833	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.013	-0.004	27.719	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	GLY	0	0.034	0.010	25.080	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.008	0.025	20.822	0.013	0.013	0.000	0.000	0.000	0.000
243	A	251	ALA	0	-0.031	-0.009	17.869	0.019	0.019	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.065	-0.044	15.938	0.031	0.031	0.000	0.000	0.000	0.000
245	A	253	LEU	0	0.009	0.012	18.358	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.799	0.890	17.546	-0.108	-0.108	0.000	0.000	0.000	0.000
247	A	255	HIS	0	0.017	0.001	20.315	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	256	ASN	0	-0.017	-0.019	19.512	0.028	0.028	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.000	0.003	23.757	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	258	SER	0	0.044	0.019	24.642	0.008	0.008	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.050	-0.049	27.612	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	260	GLN	0	-0.010	0.001	31.193	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.017	-0.006	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	262	ASN	0	0.031	-0.010	34.206	0.006	0.006	0.000	0.000	0.000	0.000
255	A	263	GLY	0	0.020	0.009	38.466	0.001	0.001	0.000	0.000	0.000	0.000
256	A	264	GLU	-1	-0.869	-0.927	42.075	0.035	0.035	0.000	0.000	0.000	0.000
257	A	265	ASN	0	-0.052	-0.044	44.866	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	SER	0	-0.007	0.000	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	267	THR	0	-0.036	-0.019	42.583	0.002	0.002	0.000	0.000	0.000	0.000
260	A	268	LEU	0	0.006	0.007	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.865	0.920	37.997	0.004	0.004	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.018	0.013	31.222	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	271	ASN	0	0.026	0.012	34.434	0.008	0.008	0.000	0.000	0.000	0.000
264	A	272	SER	0	-0.031	-0.033	30.183	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	273	LEU	0	0.021	0.017	31.921	0.004	0.004	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.017	0.014	27.842	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	275	MET	0	-0.027	-0.005	28.852	0.006	0.006	0.000	0.000	0.000	0.000
268	A	276	PRO	0	0.019	0.034	25.367	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.035	-0.010	26.575	0.008	0.008	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.879	0.928	24.485	0.179	0.179	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.034	-0.030	21.750	0.012	0.012	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.762	-0.824	21.435	-0.165	-0.165	0.000	0.000	0.000	0.000
273	A	281	VAL	0	-0.034	-0.018	19.585	0.026	0.026	0.000	0.000	0.000	0.000
274	A	282	CYS	0	0.003	0.013	20.940	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.778	-0.844	20.480	0.085	0.085	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.005	-0.014	23.260	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.820	0.877	21.453	-0.091	-0.091	0.000	0.000	0.000	0.000
278	A	286	THR	0	-0.026	-0.042	25.681	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	287	TRP	0	-0.033	-0.016	25.805	0.013	0.013	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.014	-0.015	28.571	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.756	-0.840	30.126	0.084	0.084	0.000	0.000	0.000	0.000
282	A	290	HIS	0	0.021	-0.001	33.964	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	291	ASN	0	-0.036	-0.042	33.753	0.005	0.005	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.824	0.916	37.976	-0.042	-0.042	0.000	0.000	0.000	0.000
285	A	293	GLY	0	0.080	0.040	41.615	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.057	-0.049	44.562	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	295	CYS	0	-0.013	0.038	41.564	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	296	ASN	0	-0.042	-0.027	43.330	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	SER	0	0.025	0.007	38.011	0.001	0.001	0.000	0.000	0.000	0.000
290	A	298	ARG	1	0.751	0.862	39.357	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	299	GLN	0	0.094	0.066	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	300	LEU	0	-0.055	-0.013	35.720	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	HIS	0	0.041	0.045	31.445	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	302	LYS	1	0.825	0.921	33.526	0.022	0.022	0.000	0.000	0.000	0.000
295	A	303	THR	0	0.000	-0.031	30.040	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	304	ILE	0	0.014	0.005	31.893	0.004	0.004	0.000	0.000	0.000	0.000
297	A	305	VAL	0	-0.025	0.007	28.536	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	306	SER	0	0.034	0.013	30.504	0.004	0.004	0.000	0.000	0.000	0.000
299	A	307	ASP	-1	-0.836	-0.955	29.763	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.907	0.956	25.650	0.116	0.116	0.000	0.000	0.000	0.000
301	A	309	GLY	0	-0.021	0.031	24.992	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	310	ARG	1	0.815	0.870	20.250	0.030	0.030	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.013	0.011	24.703	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	312	VAL	0	-0.031	-0.028	22.476	0.012	0.012	0.000	0.000	0.000	0.000
305	A	313	PHE	0	0.027	0.012	25.611	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	314	ASN	0	0.001	-0.008	24.890	0.022	0.022	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.049	0.035	26.907	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.046	-0.013	27.238	0.001	0.001	0.000	0.000	0.000	0.000
309	A	317	ILE	0	-0.008	-0.019	30.081	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	318	ASN	0	-0.036	-0.021	32.252	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	VAL	0	0.019	0.002	34.334	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.080	0.047	37.516	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	GLN	0	0.024	0.001	38.689	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	322	HIS	0	-0.033	-0.023	41.734	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.007	0.046	41.167	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.009	-0.006	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	LYS	1	0.776	0.860	46.392	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	326	THR	0	0.011	0.012	40.871	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	327	ASP	-1	-0.825	-0.890	43.779	0.020	0.020	0.000	0.000	0.000	0.000
320	A	328	GLY	0	0.042	0.021	40.219	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	329	GLN	0	-0.063	-0.036	40.242	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	MET	0	-0.010	0.020	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	THR	0	-0.029	-0.020	36.705	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	ASN	0	0.013	0.029	32.220	0.003	0.003	0.000	0.000	0.000	0.000
325	A	333	ASN	0	-0.020	-0.015	35.177	0.000	0.000	0.000	0.000	0.000	0.000
326	A	334	ASN	0	0.014	0.011	32.358	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	335	LEU	0	0.009	0.012	34.834	0.003	0.003	0.000	0.000	0.000	0.000
328	A	336	LEU	0	0.005	-0.004	32.076	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	337	MET	0	-0.009	-0.019	34.119	0.003	0.003	0.000	0.000	0.000	0.000
330	A	338	GLY	0	-0.018	-0.011	33.652	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	339	LYS	1	0.916	0.952	34.314	0.064	0.064	0.000	0.000	0.000	0.000
332	A	340	LEU	0	-0.025	-0.013	29.173	0.005	0.005	0.000	0.000	0.000	0.000
333	A	341	ALA	0	-0.023	0.019	28.868	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.840	-0.895	25.035	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	343	VAL	0	-0.017	-0.031	28.125	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	344	ASP	-1	-0.859	-0.896	25.885	0.054	0.054	0.000	0.000	0.000	0.000
337	A	345	THR	0	-0.048	-0.051	27.930	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.804	0.887	23.897	-0.132	-0.132	0.000	0.000	0.000	0.000
339	A	347	PRO	0	-0.007	0.014	29.035	0.002	0.002	0.000	0.000	0.000	0.000
340	A	348	GLN	0	-0.058	-0.043	27.840	0.008	0.008	0.000	0.000	0.000	0.000
341	A	349	LEU	0	-0.026	-0.015	31.617	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	350	GLU	-1	-0.847	-0.905	30.356	0.112	0.112	0.000	0.000	0.000	0.000
343	A	351	ILE	0	-0.007	-0.009	35.180	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	352	TYR	0	-0.024	-0.012	33.905	0.002	0.002	0.000	0.000	0.000	0.000
345	A	353	ALA	0	-0.029	-0.013	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	ASP	-1	-0.857	-0.931	43.780	0.044	0.044	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.817	-0.881	46.645	0.029	0.029	0.000	0.000	0.000	0.000
348	A	356	VAL	0	-0.020	-0.012	43.177	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	357	LYS	1	0.829	0.902	45.181	-0.025	-0.025	0.000	0.000	0.000	0.000
350	A	358	CYS	0	0.019	0.015	40.309	0.001	0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.006	0.002	41.082	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	HIS	0	0.044	0.006	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	361	GLY	0	0.015	0.018	38.288	0.000	0.000	0.000	0.000	0.000	0.000
354	A	362	ALA	0	0.005	-0.003	35.043	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	363	THR	0	-0.009	-0.002	36.878	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	VAL	0	0.032	0.014	34.024	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.008	0.013	36.848	0.003	0.003	0.000	0.000	0.000	0.000
358	A	366	ARG	1	0.764	0.864	37.510	0.030	0.030	0.000	0.000	0.000	0.000
359	A	367	ILE	0	0.031	0.015	39.669	0.003	0.003	0.000	0.000	0.000	0.000
360	A	368	ASP	-1	-0.810	-0.909	42.434	-0.024	-0.024	0.000	0.000	0.000	0.000
361	A	369	ASP	-1	-0.799	-0.871	45.292	-0.038	-0.038	0.000	0.000	0.000	0.000
362	A	370	GLU	-1	-0.889	-0.944	47.208	-0.026	-0.026	0.000	0.000	0.000	0.000
363	A	371	GLN	0	0.001	-0.004	46.537	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	372	ILE	0	0.002	-0.003	44.934	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	PHE	0	-0.015	-0.022	48.669	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	374	TYR	0	0.023	0.018	51.857	0.000	0.000	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.028	0.019	48.888	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	ARG	1	0.951	1.001	51.296	0.035	0.035	0.000	0.000	0.000	0.000
369	A	377	SER	0	-0.135	-0.073	53.052	0.001	0.001	0.000	0.000	0.000	0.000
370	A	378	ARG	1	0.872	0.923	55.641	0.027	0.027	0.000	0.000	0.000	0.000
371	A	379	GLY	0	0.004	0.015	55.979	0.000	0.000	0.000	0.000	0.000	0.000
372	A	380	ILE	0	-0.029	-0.004	49.818	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	381	ASN	0	-0.032	-0.036	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	382	GLN	0	0.011	-0.017	42.791	0.002	0.002	0.000	0.000	0.000	0.000
375	A	383	GLN	0	0.007	0.012	42.150	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	384	ASP	-1	-0.779	-0.880	43.756	-0.060	-0.060	0.000	0.000	0.000	0.000
377	A	385	ALA	0	-0.015	-0.005	46.032	0.002	0.002	0.000	0.000	0.000	0.000
378	A	386	GLN	0	0.023	0.001	40.984	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	-0.008	-0.008	40.768	0.003	0.003	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.021	-0.008	42.441	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	ILE	0	-0.028	-0.008	42.629	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	ILE	0	-0.001	-0.008	37.345	0.003	0.003	0.000	0.000	0.000	0.000
383	A	391	TYR	0	-0.003	-0.021	39.661	0.002	0.002	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.014	-0.007	41.754	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	PHE	0	-0.048	-0.026	36.325	0.004	0.004	0.000	0.000	0.000	0.000
386	A	394	ALA	0	0.021	-0.002	37.983	0.004	0.004	0.000	0.000	0.000	0.000
387	A	395	ALA	0	0.048	0.034	39.413	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	GLU	-1	-0.909	-0.950	41.455	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	397	LEU	0	-0.041	-0.022	35.681	0.002	0.002	0.000	0.000	0.000	0.000
390	A	398	THR	0	0.008	-0.015	38.638	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	399	GLU	-1	-0.820	-0.901	40.479	-0.038	-0.038	0.000	0.000	0.000	0.000
392	A	400	ALA	0	-0.041	-0.007	40.213	0.002	0.002	0.000	0.000	0.000	0.000
393	A	401	LEU	0	-0.062	-0.024	37.351	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	ARG	1	0.887	0.927	41.480	0.020	0.020	0.000	0.000	0.000	0.000
395	A	403	ASP	-1	-0.834	-0.899	42.497	-0.050	-0.050	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.756	-0.874	43.090	-0.047	-0.047	0.000	0.000	0.000	0.000
397	A	405	GLY	0	0.048	0.029	43.835	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	406	LEU	0	-0.008	-0.004	36.778	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	407	LYS	1	0.775	0.871	39.162	0.035	0.035	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.034	-0.031	40.288	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	409	GLN	0	-0.047	-0.026	37.210	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	410	VAL	0	-0.001	0.004	35.110	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	411	LEU	0	0.001	-0.001	36.350	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	412	ALA	0	0.022	0.025	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	413	ARG	1	0.786	0.890	27.521	0.140	0.140	0.000	0.000	0.000	0.000
406	A	414	ILE	0	0.002	-0.018	33.403	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	415	GLY	0	0.044	0.023	35.282	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	GLN	0	-0.035	-0.020	32.367	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	417	ARG	1	0.741	0.855	25.934	0.126	0.126	0.000	0.000	0.000	0.000
410	A	418	LEU	0	-0.004	0.020	33.113	0.006	0.006	0.000	0.000	0.000	0.000
411	A	419	PRO	0	-0.018	-0.023	36.514	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	420	GLY	0	0.055	0.039	37.992	0.005	0.005	0.000	0.000	0.000	0.000
413	A	421	GLY	0	-0.082	-0.027	36.203	-0.008	-0.008	0.000	0.000	0.000	0.000

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