FMO DATABASE

FMODB ID: K2233

Calculation Name: 3IPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IPL

Chain ID: A

ChEMBL ID:

UniProt ID: P63526

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	445
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8194718.388397
FMO2-HF: Nuclear repulsion	8017910.129686
FMO2-HF: Total energy	-176808.258711
FMO2-MP2: Total energy	-177320.371486

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-7.949	-0.502	2.472	-3.518	-6.398	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.001	-0.009	3.015	-2.716	0.899	0.145	-1.960	-1.800	-0.001
4	A	4	TRP	0	0.025	0.001	4.146	0.129	0.362	-0.001	-0.011	-0.220	0.000
5	A	5	LEU	0	0.040	0.024	6.982	0.212	0.212	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.022	0.019	7.560	0.187	0.187	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.953	0.978	6.042	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.013	0.012	8.643	0.268	0.268	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.016	0.008	11.820	0.107	0.107	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.037	-0.015	9.151	0.118	0.118	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.050	-0.031	8.682	0.142	0.142	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.093	-0.058	13.157	0.095	0.095	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.093	0.056	16.185	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.008	-0.017	17.381	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.007	0.026	18.161	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.018	-0.002	19.520	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.003	0.001	17.753	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.014	-0.007	19.200	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.035	0.008	21.964	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.823	-0.922	25.804	-0.168	-0.168	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.067	-0.026	28.493	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.081	-0.028	31.307	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.900	-0.946	27.622	-0.194	-0.194	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.039	-0.040	25.666	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.041	-0.003	21.030	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.018	20.282	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.018	-0.034	14.578	-0.068	-0.068	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.010	0.013	16.125	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.035	-0.014	17.804	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.047	0.037	16.068	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.020	-0.036	11.778	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.065	-0.036	15.446	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.856	-0.928	18.408	-0.330	-0.330	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.027	0.012	15.682	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.031	-0.001	14.735	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.081	-0.050	16.682	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.031	0.030	19.911	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.043	0.020	16.027	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.860	0.931	17.858	0.593	0.593	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.939	0.972	19.761	0.342	0.342	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.017	0.000	18.355	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.961	0.982	14.301	0.849	0.849	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.050	-0.021	19.661	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.010	0.009	22.806	0.044	0.044	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.089	-0.046	21.166	0.042	0.042	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.010	0.019	21.633	0.020	0.020	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.033	0.010	16.967	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.823	0.901	17.071	0.276	0.276	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.002	0.010	19.459	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.017	0.000	21.105	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.007	-0.009	19.540	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.007	-0.003	23.460	0.021	0.021	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.000	-0.010	21.974	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.785	-0.896	26.235	-0.187	-0.187	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.042	-0.026	25.576	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.034	0.003	25.552	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.088	0.032	23.295	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.065	0.028	22.824	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.043	-0.022	23.155	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.035	0.012	18.454	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.001	0.003	18.347	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.008	-0.003	18.331	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.008	0.004	15.741	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	-0.006	12.866	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.012	-0.001	13.787	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.035	-0.015	15.470	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.011	-0.004	10.473	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.022	-0.001	9.969	-0.246	-0.246	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	-0.004	11.816	-0.141	-0.141	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.067	-0.049	8.519	0.050	0.050	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.030	0.002	12.316	0.102	0.102	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.834	-0.903	14.000	-0.476	-0.476	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.030	-0.015	15.495	0.058	0.058	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.037	0.021	17.749	0.022	0.022	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.039	-0.003	18.479	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.008	-0.003	22.486	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.004	-0.007	26.267	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.047	0.013	28.381	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.898	0.962	30.460	0.118	0.118	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.027	-0.001	30.006	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.001	0.006	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.090	0.020	34.988	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.019	0.000	35.208	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.916	-0.954	33.076	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.017	0.025	30.556	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.006	-0.002	30.377	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.026	-0.032	31.544	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.004	0.011	27.595	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.019	0.023	24.893	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.930	0.960	27.155	0.116	0.116	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.106	-0.051	27.675	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.024	-0.005	22.169	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.918	-0.943	23.589	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.000	0.009	22.866	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.007	-0.030	25.393	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.015	0.007	23.647	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.022	-0.007	24.960	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.020	0.012	21.736	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.054	-0.030	25.532	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.014	-0.004	25.398	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.023	0.005	28.372	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.006	-0.018	31.516	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.010	0.012	30.347	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.948	-0.967	33.916	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.024	-0.018	31.998	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.962	0.970	34.848	0.102	0.102	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.027	-0.018	35.488	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.036	0.005	29.402	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.001	0.007	29.281	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.007	-0.008	29.239	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.002	0.009	27.513	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.016	0.008	28.079	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.037	-0.031	24.475	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.923	-0.928	28.534	-0.193	-0.193	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.995	-1.012	25.091	-0.269	-0.269	0.000	0.000	0.000	0.000
116	A	148	GLU	-1	-0.877	-0.952	12.629	-0.603	-0.603	0.000	0.000	0.000	0.000
117	A	149	SER	0	-0.014	0.005	9.011	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	150	PRO	0	0.011	0.012	8.801	0.189	0.189	0.000	0.000	0.000	0.000
119	A	151	SER	0	0.054	0.008	6.769	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	152	ASN	0	0.004	-0.002	9.615	0.079	0.079	0.000	0.000	0.000	0.000
121	A	153	ILE	0	-0.034	-0.010	12.959	0.133	0.133	0.000	0.000	0.000	0.000
122	A	154	LEU	0	-0.034	-0.021	12.967	0.101	0.101	0.000	0.000	0.000	0.000
123	A	155	ASN	0	-0.080	-0.020	12.014	0.047	0.047	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.057	-0.027	10.295	0.106	0.106	0.000	0.000	0.000	0.000
125	A	157	SER	0	0.015	0.008	4.863	-0.916	-0.881	-0.001	-0.003	-0.031	0.000
126	A	158	PHE	0	-0.002	0.006	2.458	-0.624	0.939	1.369	-0.628	-2.304	-0.005
127	A	159	ASN	0	0.031	0.017	3.298	-2.575	-1.410	0.049	-0.616	-0.598	-0.005
128	A	160	LEU	0	-0.020	-0.029	2.541	-0.596	0.206	0.912	-0.293	-1.420	0.000
129	A	161	ASP	-1	-0.859	-0.916	4.761	0.171	0.205	-0.001	-0.007	-0.025	0.000
130	A	162	ASP	-1	-0.891	-0.936	7.491	-1.107	-1.107	0.000	0.000	0.000	0.000
131	A	163	ILE	0	-0.051	-0.043	9.455	0.051	0.051	0.000	0.000	0.000	0.000
132	A	164	ALA	0	-0.005	0.010	10.466	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	165	SER	0	0.038	-0.005	12.019	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.012	-0.003	15.697	0.032	0.032	0.000	0.000	0.000	0.000
135	A	167	MET	0	-0.042	-0.011	18.622	0.015	0.015	0.000	0.000	0.000	0.000
136	A	168	PHE	0	0.060	0.032	21.591	0.013	0.013	0.000	0.000	0.000	0.000
137	A	169	THR	0	-0.013	0.007	25.137	0.002	0.002	0.000	0.000	0.000	0.000
138	A	170	SER	0	-0.008	-0.021	27.181	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.018	0.004	30.718	0.004	0.004	0.000	0.000	0.000	0.000
140	A	172	THR	0	-0.062	-0.021	33.592	0.006	0.006	0.000	0.000	0.000	0.000
141	A	173	THR	0	0.049	0.019	32.478	0.003	0.003	0.000	0.000	0.000	0.000
142	A	174	GLY	0	0.031	0.007	33.935	0.006	0.006	0.000	0.000	0.000	0.000
143	A	175	PRO	0	-0.024	0.008	31.572	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	176	GLN	0	-0.017	-0.014	29.573	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	177	LYS	1	0.931	0.972	25.986	0.070	0.070	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.008	0.016	22.895	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	179	VAL	0	0.014	-0.019	19.006	0.009	0.009	0.000	0.000	0.000	0.000
148	A	180	PRO	0	-0.015	0.010	16.381	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	181	GLN	0	0.013	-0.008	14.536	0.004	0.004	0.000	0.000	0.000	0.000
150	A	182	THR	0	0.042	0.029	9.771	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.011	0.005	6.318	0.030	0.030	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.889	0.928	5.833	-0.270	-0.270	0.000	0.000	0.000	0.000
153	A	185	ASN	0	-0.050	-0.031	8.128	0.043	0.043	0.000	0.000	0.000	0.000
154	A	186	HIS	0	0.051	-0.003	10.173	0.076	0.076	0.000	0.000	0.000	0.000
155	A	187	TYR	0	-0.032	-0.009	6.713	0.094	0.094	0.000	0.000	0.000	0.000
156	A	188	ALA	0	-0.011	-0.017	8.944	0.066	0.066	0.000	0.000	0.000	0.000
157	A	189	SER	0	-0.015	-0.001	11.405	0.026	0.026	0.000	0.000	0.000	0.000
158	A	190	ALA	0	-0.003	0.008	11.225	0.010	0.010	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.008	-0.015	10.122	0.013	0.013	0.000	0.000	0.000	0.000
160	A	192	GLY	0	0.061	0.045	13.324	0.018	0.018	0.000	0.000	0.000	0.000
161	A	193	CYS	0	-0.061	-0.005	16.101	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	194	LYS	1	0.886	0.951	14.165	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.899	-0.951	17.345	0.131	0.131	0.000	0.000	0.000	0.000
164	A	196	SER	0	-0.005	-0.004	19.401	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	197	LEU	0	-0.028	-0.007	20.936	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	198	GLY	0	0.011	0.015	20.489	0.002	0.002	0.000	0.000	0.000	0.000
167	A	199	PHE	0	-0.010	-0.027	14.723	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.890	-0.954	17.624	0.032	0.032	0.000	0.000	0.000	0.000
169	A	201	ARG	1	0.966	0.966	12.730	0.047	0.047	0.000	0.000	0.000	0.000
170	A	202	ASP	-1	-0.928	-0.943	18.292	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	203	THR	0	-0.043	-0.018	20.052	0.002	0.002	0.000	0.000	0.000	0.000
172	A	204	ASN	0	0.025	0.007	21.724	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	205	TRP	0	0.021	-0.006	19.335	0.012	0.012	0.000	0.000	0.000	0.000
174	A	206	LEU	0	0.009	0.015	23.453	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.028	-0.029	22.242	0.012	0.012	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.037	0.005	25.021	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	209	LEU	0	-0.040	-0.010	25.404	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	210	PRO	0	0.022	0.010	25.526	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	211	ILE	0	0.032	0.021	21.214	0.002	0.002	0.000	0.000	0.000	0.000
180	A	212	TYR	0	0.036	0.016	21.525	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	213	HIS	0	-0.029	-0.022	22.911	0.015	0.015	0.000	0.000	0.000	0.000
182	A	214	ILE	0	0.026	0.021	16.796	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	215	SER	0	0.012	-0.004	19.767	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	216	GLY	0	0.010	0.030	21.841	0.006	0.006	0.000	0.000	0.000	0.000
185	A	217	LEU	0	0.044	0.004	16.021	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	218	SER	0	-0.034	-0.035	15.887	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	219	VAL	0	-0.010	0.009	16.025	0.003	0.003	0.000	0.000	0.000	0.000
188	A	220	LEU	0	0.022	0.002	16.376	0.001	0.001	0.000	0.000	0.000	0.000
189	A	221	LEU	0	-0.024	0.002	11.131	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.932	0.970	11.970	0.096	0.096	0.000	0.000	0.000	0.000
191	A	223	ALA	0	0.003	0.027	13.775	0.020	0.020	0.000	0.000	0.000	0.000
192	A	224	VAL	0	-0.006	0.012	10.216	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	225	ILE	0	-0.061	-0.027	7.886	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	226	GLU	-1	-0.914	-0.965	10.139	0.112	0.112	0.000	0.000	0.000	0.000
195	A	227	GLY	0	-0.056	-0.041	12.895	0.029	0.029	0.000	0.000	0.000	0.000
196	A	228	PHE	0	-0.039	-0.005	14.470	0.012	0.012	0.000	0.000	0.000	0.000
197	A	229	THR	0	-0.033	0.004	17.977	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.037	-0.017	19.024	0.018	0.018	0.000	0.000	0.000	0.000
199	A	231	ARG	1	0.840	0.901	21.759	0.117	0.117	0.000	0.000	0.000	0.000
200	A	232	ILE	0	-0.021	-0.008	23.245	0.008	0.008	0.000	0.000	0.000	0.000
201	A	233	VAL	0	-0.009	-0.022	25.767	0.009	0.009	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.894	-0.945	28.917	-0.145	-0.145	0.000	0.000	0.000	0.000
203	A	235	LYS	1	0.971	0.977	30.743	0.101	0.101	0.000	0.000	0.000	0.000
204	A	236	PHE	0	-0.001	-0.008	32.845	0.004	0.004	0.000	0.000	0.000	0.000
205	A	237	ASN	0	0.036	0.021	34.238	0.006	0.006	0.000	0.000	0.000	0.000
206	A	238	ALA	0	0.013	0.002	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.886	-0.939	38.020	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	240	GLN	0	-0.006	-0.011	36.516	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	241	ILE	0	0.031	0.009	32.402	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	LEU	0	0.005	0.017	34.447	0.001	0.001	0.000	0.000	0.000	0.000
211	A	243	THR	0	-0.030	-0.015	37.003	0.004	0.004	0.000	0.000	0.000	0.000
212	A	244	MET	0	-0.019	-0.009	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	245	ILE	0	-0.012	-0.005	32.031	0.001	0.001	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.865	0.947	33.705	0.045	0.045	0.000	0.000	0.000	0.000
215	A	247	ASN	0	-0.046	-0.030	36.008	0.006	0.006	0.000	0.000	0.000	0.000
216	A	248	GLU	-1	-0.828	-0.895	30.872	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	249	ARG	1	0.857	0.930	24.847	0.053	0.053	0.000	0.000	0.000	0.000
218	A	250	ILE	0	-0.016	-0.004	27.686	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	251	THR	0	0.035	0.020	24.643	0.004	0.004	0.000	0.000	0.000	0.000
220	A	252	HIS	0	0.006	0.014	22.544	0.002	0.002	0.000	0.000	0.000	0.000
221	A	253	ILE	0	0.030	0.025	25.583	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	254	SER	0	-0.003	0.009	23.151	0.012	0.012	0.000	0.000	0.000	0.000
223	A	255	LEU	0	-0.050	-0.019	26.294	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	256	VAL	0	0.031	0.029	29.319	0.003	0.003	0.000	0.000	0.000	0.000
225	A	257	PRO	0	0.085	0.020	31.814	0.000	0.000	0.000	0.000	0.000	0.000
226	A	258	GLN	0	-0.008	-0.010	34.935	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	259	THR	0	-0.019	-0.013	33.211	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	260	LEU	0	0.064	0.041	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	261	ASN	0	0.024	-0.001	35.461	0.003	0.003	0.000	0.000	0.000	0.000
230	A	262	TRP	0	-0.026	-0.017	37.879	0.000	0.000	0.000	0.000	0.000	0.000
231	A	263	LEU	0	0.006	0.001	33.596	0.000	0.000	0.000	0.000	0.000	0.000
232	A	264	MET	0	-0.025	-0.007	38.149	0.002	0.002	0.000	0.000	0.000	0.000
233	A	265	GLN	0	-0.039	-0.027	40.234	0.002	0.002	0.000	0.000	0.000	0.000
234	A	266	GLN	0	-0.020	-0.007	40.605	0.001	0.001	0.000	0.000	0.000	0.000
235	A	267	GLY	0	0.002	0.006	42.125	0.000	0.000	0.000	0.000	0.000	0.000
236	A	268	LEU	0	-0.061	-0.015	35.031	0.001	0.001	0.000	0.000	0.000	0.000
237	A	269	HIS	0	-0.055	-0.044	39.471	0.002	0.002	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.898	-0.945	39.243	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	271	PRO	0	-0.009	-0.001	34.050	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	272	TYR	0	0.024	0.008	34.218	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	273	ASN	0	-0.013	-0.010	30.802	0.008	0.008	0.000	0.000	0.000	0.000
242	A	274	LEU	0	-0.060	-0.020	29.729	0.000	0.000	0.000	0.000	0.000	0.000
243	A	275	GLN	0	-0.022	-0.025	25.435	0.007	0.007	0.000	0.000	0.000	0.000
244	A	276	LYS	1	0.838	0.916	24.245	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	277	ILE	0	0.021	0.017	27.265	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	278	LEU	0	-0.008	0.003	22.365	0.006	0.006	0.000	0.000	0.000	0.000
247	A	279	LEU	0	-0.012	-0.008	26.621	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.095	0.059	27.402	0.005	0.005	0.000	0.000	0.000	0.000
249	A	281	GLY	0	-0.032	-0.014	28.479	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.027	-0.016	30.005	0.000	0.000	0.000	0.000	0.000	0.000
251	A	283	LYS	1	0.978	0.987	33.616	0.020	0.020	0.000	0.000	0.000	0.000
252	A	284	LEU	0	0.050	0.034	33.338	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	285	SER	0	-0.046	-0.025	36.632	0.003	0.003	0.000	0.000	0.000	0.000
254	A	286	ALA	0	0.131	0.051	39.455	0.000	0.000	0.000	0.000	0.000	0.000
255	A	287	THR	0	0.010	0.010	41.377	0.001	0.001	0.000	0.000	0.000	0.000
256	A	288	MET	0	-0.051	-0.013	38.031	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	289	ILE	0	0.023	0.023	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	290	GLU	-1	-0.809	-0.921	38.671	0.000	0.000	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.067	-0.027	41.784	0.000	0.000	0.000	0.000	0.000	0.000
260	A	292	ALA	0	0.003	-0.013	36.657	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	293	LEU	0	0.000	0.001	36.045	0.000	0.000	0.000	0.000	0.000	0.000
262	A	294	GLN	0	-0.036	-0.009	39.002	0.003	0.003	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.060	-0.025	39.956	0.000	0.000	0.000	0.000	0.000	0.000
264	A	296	ASN	0	-0.020	-0.006	38.111	0.000	0.000	0.000	0.000	0.000	0.000
265	A	297	LEU	0	-0.022	-0.013	34.831	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	298	PRO	0	0.031	0.025	30.293	0.003	0.003	0.000	0.000	0.000	0.000
267	A	299	ILE	0	-0.051	-0.032	30.337	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	300	TYR	0	0.056	0.025	26.887	0.005	0.005	0.000	0.000	0.000	0.000
269	A	301	ASN	0	0.010	0.010	28.968	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.034	-0.048	24.770	0.003	0.003	0.000	0.000	0.000	0.000
271	A	303	PHE	0	0.006	0.006	25.889	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.037	0.014	23.238	0.006	0.006	0.000	0.000	0.000	0.000
273	A	305	MET	0	-0.041	0.002	22.533	0.000	0.000	0.000	0.000	0.000	0.000
274	A	306	THR	0	0.017	-0.007	21.067	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	307	GLU	-1	-0.793	-0.890	19.687	-0.102	-0.102	0.000	0.000	0.000	0.000
276	A	308	THR	0	-0.007	0.001	18.599	0.007	0.007	0.000	0.000	0.000	0.000
277	A	309	CYS	0	-0.022	-0.001	15.358	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	310	SER	0	-0.046	-0.026	16.979	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	311	GLN	0	0.036	0.008	19.808	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	312	PHE	0	-0.003	-0.016	19.782	0.004	0.004	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.036	0.002	21.547	0.014	0.014	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.019	-0.010	23.238	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	315	ALA	0	0.022	0.010	25.721	0.009	0.009	0.000	0.000	0.000	0.000
284	A	316	THR	0	0.025	-0.006	27.879	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	317	PRO	0	0.036	0.008	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	318	GLU	-1	-0.891	-0.953	32.036	0.026	0.026	0.000	0.000	0.000	0.000
287	A	319	MET	0	-0.033	0.012	28.322	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	320	LEU	0	-0.031	-0.020	32.118	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	321	HIS	0	-0.045	-0.016	35.269	0.000	0.000	0.000	0.000	0.000	0.000
290	A	322	ALA	0	-0.020	0.004	37.302	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	323	ARG	1	0.835	0.901	36.251	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	324	PRO	0	-0.006	-0.012	36.420	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	325	ASP	-1	-0.896	-0.946	37.210	0.002	0.002	0.000	0.000	0.000	0.000
294	A	326	THR	0	-0.002	0.012	32.470	0.000	0.000	0.000	0.000	0.000	0.000
295	A	327	VAL	0	-0.054	-0.042	29.145	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	328	GLY	0	-0.040	-0.016	28.493	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	329	MET	0	0.070	0.037	26.442	0.000	0.000	0.000	0.000	0.000	0.000
298	A	330	PRO	0	-0.004	-0.002	22.984	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	331	SER	0	-0.008	0.001	18.920	0.011	0.011	0.000	0.000	0.000	0.000
300	A	332	ALA	0	0.008	-0.002	18.473	0.004	0.004	0.000	0.000	0.000	0.000
301	A	333	ASN	0	-0.075	-0.038	15.931	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	334	VAL	0	-0.088	-0.033	17.790	0.000	0.000	0.000	0.000	0.000	0.000
303	A	335	ASP	-1	-0.830	-0.901	19.920	0.098	0.098	0.000	0.000	0.000	0.000
304	A	336	VAL	0	-0.001	-0.012	23.146	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	337	LYS	1	0.959	0.987	26.085	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	338	ILE	0	0.039	0.026	29.516	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	339	LYS	1	0.782	0.896	32.390	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	340	ASN	0	-0.020	-0.019	34.116	0.000	0.000	0.000	0.000	0.000	0.000
309	A	341	PRO	0	0.022	0.027	36.811	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	342	ASN	0	-0.023	0.015	38.959	0.000	0.000	0.000	0.000	0.000	0.000
311	A	343	LYS	1	0.896	0.928	42.199	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	344	GLU	-1	-0.916	-0.971	43.099	0.013	0.013	0.000	0.000	0.000	0.000
313	A	345	GLY	0	0.047	0.033	39.591	0.001	0.001	0.000	0.000	0.000	0.000
314	A	346	HIS	0	-0.005	-0.007	37.722	0.003	0.003	0.000	0.000	0.000	0.000
315	A	347	GLY	0	0.060	0.015	36.503	0.001	0.001	0.000	0.000	0.000	0.000
316	A	348	GLU	-1	-0.931	-0.958	32.875	0.004	0.004	0.000	0.000	0.000	0.000
317	A	349	LEU	0	0.016	0.014	27.960	0.006	0.006	0.000	0.000	0.000	0.000
318	A	350	MET	0	-0.067	-0.012	27.568	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	351	ILE	0	-0.002	0.000	20.785	0.007	0.007	0.000	0.000	0.000	0.000
320	A	352	LYS	1	0.944	0.981	20.176	-0.118	-0.118	0.000	0.000	0.000	0.000
321	A	353	GLY	0	0.099	0.045	17.652	0.012	0.012	0.000	0.000	0.000	0.000
322	A	354	ALA	0	-0.017	-0.007	11.992	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	355	ASN	0	0.014	0.018	13.133	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	356	VAL	0	-0.034	-0.006	14.755	-0.039	-0.039	0.000	0.000	0.000	0.000
325	A	357	MET	0	-0.016	0.016	16.102	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	358	ASN	0	0.022	-0.009	13.252	0.050	0.050	0.000	0.000	0.000	0.000
327	A	359	GLY	0	0.011	0.007	17.465	0.019	0.019	0.000	0.000	0.000	0.000
328	A	360	TYR	0	-0.097	-0.073	20.195	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	361	LEU	0	0.004	0.008	18.948	0.002	0.002	0.000	0.000	0.000	0.000
330	A	362	TYR	0	0.023	0.028	22.804	0.008	0.008	0.000	0.000	0.000	0.000
331	A	363	PRO	0	0.004	-0.007	26.381	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	364	THR	0	0.024	-0.011	27.750	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	365	ASP	-1	-0.835	-0.897	28.748	-0.059	-0.059	0.000	0.000	0.000	0.000
334	A	366	LEU	0	-0.043	-0.011	27.587	0.008	0.008	0.000	0.000	0.000	0.000
335	A	367	THR	0	0.000	-0.013	28.577	0.000	0.000	0.000	0.000	0.000	0.000
336	A	368	GLY	0	-0.004	0.002	29.974	0.006	0.006	0.000	0.000	0.000	0.000
337	A	369	THR	0	-0.022	-0.010	24.918	0.001	0.001	0.000	0.000	0.000	0.000
338	A	370	PHE	0	0.000	-0.006	20.894	0.002	0.002	0.000	0.000	0.000	0.000
339	A	371	GLU	-1	-0.838	-0.926	26.331	0.014	0.014	0.000	0.000	0.000	0.000
340	A	372	ASN	0	-0.032	-0.024	26.731	0.006	0.006	0.000	0.000	0.000	0.000
341	A	373	GLY	0	-0.015	-0.014	22.791	0.013	0.013	0.000	0.000	0.000	0.000
342	A	374	TYR	0	-0.102	-0.056	22.349	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	375	PHE	0	0.019	0.000	22.716	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	376	ASN	0	-0.005	-0.009	24.665	0.002	0.002	0.000	0.000	0.000	0.000
345	A	377	THR	0	0.015	-0.003	25.712	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	378	GLY	0	0.006	0.002	27.980	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	379	ASP	-1	-0.887	-0.940	29.675	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	380	ILE	0	-0.014	-0.007	32.481	0.005	0.005	0.000	0.000	0.000	0.000
349	A	381	ALA	0	0.002	0.000	32.418	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	382	GLU	-1	-0.882	-0.943	34.361	0.019	0.019	0.000	0.000	0.000	0.000
351	A	383	ILE	0	-0.022	-0.017	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	384	ASP	-1	-0.772	-0.882	34.095	0.031	0.031	0.000	0.000	0.000	0.000
353	A	385	HIS	0	-0.029	-0.040	35.413	0.006	0.006	0.000	0.000	0.000	0.000
354	A	386	GLU	-1	-0.953	-0.976	35.299	0.042	0.042	0.000	0.000	0.000	0.000
355	A	387	GLY	0	-0.035	-0.005	31.359	0.005	0.005	0.000	0.000	0.000	0.000
356	A	388	TYR	0	-0.046	-0.023	30.589	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	389	VAL	0	0.003	0.002	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	390	MET	0	-0.037	-0.002	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	391	ILE	0	-0.049	-0.020	30.157	0.001	0.001	0.000	0.000	0.000	0.000
360	A	392	TYR	0	-0.053	-0.042	34.063	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	393	ASP	-1	-0.910	-0.965	36.241	-0.023	-0.023	0.000	0.000	0.000	0.000
362	A	394	ARG	1	0.880	0.946	29.580	0.038	0.038	0.000	0.000	0.000	0.000
363	A	395	ARG	1	0.904	0.976	31.002	0.026	0.026	0.000	0.000	0.000	0.000
364	A	396	LYS	1	0.952	0.959	35.541	0.027	0.027	0.000	0.000	0.000	0.000
365	A	397	ASP	-1	-0.868	-0.927	32.726	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	398	LEU	0	-0.037	-0.048	36.146	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	399	ILE	0	-0.023	0.003	38.797	0.003	0.003	0.000	0.000	0.000	0.000
368	A	400	ILE	0	-0.028	-0.012	41.402	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	401	SER	0	-0.062	-0.049	44.258	0.003	0.003	0.000	0.000	0.000	0.000
370	A	402	GLY	0	0.024	0.004	47.487	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	403	GLY	0	-0.045	-0.014	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	404	GLU	-1	-0.925	-0.953	44.857	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	405	ASN	0	-0.011	-0.005	39.554	0.004	0.004	0.000	0.000	0.000	0.000
374	A	406	ILE	0	-0.001	-0.011	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	407	TYR	0	0.020	-0.006	36.037	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	408	PRO	0	0.007	0.017	37.898	0.001	0.001	0.000	0.000	0.000	0.000
377	A	409	TYR	0	0.026	-0.009	32.960	0.002	0.002	0.000	0.000	0.000	0.000
378	A	410	GLN	0	0.023	0.034	35.573	0.005	0.005	0.000	0.000	0.000	0.000
379	A	411	ILE	0	-0.010	-0.004	37.676	0.002	0.002	0.000	0.000	0.000	0.000
380	A	412	GLU	-1	-0.863	-0.945	37.166	-0.019	-0.019	0.000	0.000	0.000	0.000
381	A	413	THR	0	-0.042	-0.019	35.624	0.003	0.003	0.000	0.000	0.000	0.000
382	A	414	VAL	0	0.016	0.007	37.627	0.003	0.003	0.000	0.000	0.000	0.000
383	A	415	ALA	0	-0.007	-0.020	40.995	0.003	0.003	0.000	0.000	0.000	0.000
384	A	416	LYS	1	0.947	0.976	36.119	0.011	0.011	0.000	0.000	0.000	0.000
385	A	417	GLN	0	-0.026	0.007	38.911	0.000	0.000	0.000	0.000	0.000	0.000
386	A	418	PHE	0	-0.044	-0.015	41.901	0.000	0.000	0.000	0.000	0.000	0.000
387	A	419	PRO	0	0.007	-0.020	45.387	0.002	0.002	0.000	0.000	0.000	0.000
388	A	420	GLY	0	0.043	0.025	46.371	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	421	ILE	0	-0.083	-0.024	43.284	0.001	0.001	0.000	0.000	0.000	0.000
390	A	422	SER	0	-0.028	-0.002	41.978	0.000	0.000	0.000	0.000	0.000	0.000
391	A	423	ASP	-1	-0.832	-0.932	38.968	0.004	0.004	0.000	0.000	0.000	0.000
392	A	424	ALA	0	-0.070	-0.040	40.346	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	425	VAL	0	0.028	0.027	39.201	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	426	CYS	0	-0.098	-0.043	40.698	0.000	0.000	0.000	0.000	0.000	0.000
395	A	427	VAL	0	0.058	0.030	41.391	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	428	GLY	0	0.006	-0.003	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	429	HIS	0	0.003	-0.003	45.690	0.002	0.002	0.000	0.000	0.000	0.000
398	A	430	PRO	0	0.004	-0.004	49.453	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	431	ASP	-1	-0.860	-0.946	52.044	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	432	ASP	-1	-0.914	-0.955	54.339	-0.022	-0.022	0.000	0.000	0.000	0.000
401	A	433	THR	0	-0.047	-0.007	56.779	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	434	TRP	0	-0.061	-0.040	51.728	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	435	GLY	0	-0.010	0.008	51.133	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	436	GLN	0	-0.038	-0.026	46.717	0.001	0.001	0.000	0.000	0.000	0.000
405	A	437	VAL	0	-0.003	0.008	48.778	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	438	PRO	0	0.043	0.024	45.089	0.001	0.001	0.000	0.000	0.000	0.000
407	A	439	LYS	1	0.882	0.957	46.609	0.012	0.012	0.000	0.000	0.000	0.000
408	A	440	LEU	0	-0.026	-0.011	43.661	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	441	TYR	0	0.025	0.011	45.029	0.001	0.001	0.000	0.000	0.000	0.000
410	A	442	PHE	0	-0.015	-0.028	44.605	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	443	VAL	0	0.089	0.053	43.907	0.000	0.000	0.000	0.000	0.000	0.000
412	A	444	SER	0	-0.085	-0.070	45.584	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	445	GLU	-1	-0.882	-0.939	48.091	0.015	0.015	0.000	0.000	0.000	0.000
414	A	446	SER	0	-0.042	0.000	49.773	0.000	0.000	0.000	0.000	0.000	0.000
415	A	447	ASP	-1	-0.893	-0.965	52.425	0.004	0.004	0.000	0.000	0.000	0.000
416	A	448	ILE	0	-0.065	-0.019	49.598	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	449	SER	0	0.022	0.018	53.034	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	450	LYS	1	1.015	0.979	53.375	0.007	0.007	0.000	0.000	0.000	0.000
419	A	451	ALA	0	0.011	0.012	53.594	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	452	GLN	0	0.005	-0.005	53.113	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	453	LEU	0	0.049	0.040	46.982	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	454	ILE	0	0.023	0.010	49.473	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	455	ALA	0	-0.019	0.000	50.655	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	456	TYR	0	-0.034	-0.014	43.883	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	457	LEU	0	0.019	-0.008	44.970	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	458	SER	0	-0.040	-0.045	46.236	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	459	LYS	1	0.894	0.955	47.648	0.017	0.017	0.000	0.000	0.000	0.000
428	A	460	HIS	0	-0.015	0.009	42.497	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	461	LEU	0	-0.022	0.011	41.170	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	462	ALA	0	0.019	0.015	43.862	0.001	0.001	0.000	0.000	0.000	0.000
431	A	463	LYS	1	1.006	0.972	45.800	0.034	0.034	0.000	0.000	0.000	0.000
432	A	464	TYR	0	-0.023	-0.022	42.258	0.003	0.003	0.000	0.000	0.000	0.000
433	A	465	LYS	1	0.908	0.965	39.541	0.051	0.051	0.000	0.000	0.000	0.000
434	A	466	VAL	0	-0.040	-0.002	45.130	0.002	0.002	0.000	0.000	0.000	0.000
435	A	467	PRO	0	0.014	0.010	45.974	0.000	0.000	0.000	0.000	0.000	0.000
436	A	468	LYS	1	0.943	0.965	48.630	0.026	0.026	0.000	0.000	0.000	0.000
437	A	469	HIS	0	-0.013	0.012	50.957	0.003	0.003	0.000	0.000	0.000	0.000
438	A	470	PHE	0	-0.009	-0.022	48.345	0.000	0.000	0.000	0.000	0.000	0.000
439	A	471	GLU	-1	-0.951	-0.986	49.915	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	472	LYS	1	0.928	0.987	49.462	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	473	VAL	0	-0.007	-0.006	46.807	0.000	0.000	0.000	0.000	0.000	0.000
442	A	474	ASP	-1	-0.896	-0.956	48.336	0.009	0.009	0.000	0.000	0.000	0.000
443	A	475	THR	0	-0.053	-0.028	44.300	0.002	0.002	0.000	0.000	0.000	0.000
444	A	476	LEU	0	-0.013	-0.002	40.517	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	477	PRO	0	0.005	0.019	41.633	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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