FMO DATABASE

FMODB ID: LZLY9

Calculation Name: 1L2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2L

Chain ID: A

ChEMBL ID:

UniProt ID: O58328

Base Structure: X-ray

Registration Date: 2023-06-21

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8502720.429577
FMO2-HF: Nuclear repulsion	8329099.306942
FMO2-HF: Total energy	-173621.122635
FMO2-MP2: Total energy	-174139.456844

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:7:TRP)

Summations of interaction energy for fragment #1(A:7:TRP)

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.
-60.933	-47.965	34.852	-14.85	-32.969	-0.051

Interaction energy analysis for fragmet #1(A:7:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.026

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	9	SER	0	-0.053	-0.042	3.586	-2.539	-0.883	-0.008	-0.739	-0.909	0.002
4	A	10	LEU	0	-0.032	-0.014	2.603	-2.755	-0.270	1.988	-1.133	-3.341	0.010
5	A	11	TYR	0	0.003	-0.019	3.404	-0.946	0.136	0.022	-0.205	-0.900	-0.001
6	A	12	GLU	-1	-0.854	-0.920	5.509	1.149	1.149	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.877	0.939	7.860	-1.105	-1.105	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.004	0.009	6.129	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	15	LEU	0	0.011	0.013	8.220	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.832	-0.906	11.059	0.623	0.623	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.733	0.864	8.469	-0.973	-0.973	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.018	0.012	11.160	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.834	-0.907	13.718	0.463	0.463	0.000	0.000	0.000	0.000
14	A	20	ALA	0	-0.042	-0.016	16.353	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.070	-0.048	15.975	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.024	0.004	15.917	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.956	0.973	18.085	-0.309	-0.309	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.809	0.905	18.635	-0.309	-0.309	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.033	0.001	19.856	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.848	0.893	22.626	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.042	0.026	25.533	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.030	-0.016	22.353	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.007	0.008	25.493	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.016	-0.001	24.501	0.001	0.001	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.005	-0.010	28.154	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.020	-0.036	30.373	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	33	ASN	0	0.064	0.041	29.467	0.005	0.005	0.000	0.000	0.000	0.000
28	A	34	THR	0	-0.022	-0.004	31.351	0.013	0.013	0.000	0.000	0.000	0.000
29	A	35	ASN	0	-0.074	-0.050	33.733	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	36	ILE	0	0.021	0.035	35.237	0.008	0.008	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.821	-0.900	32.931	0.085	0.085	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.012	-0.015	36.370	0.006	0.006	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.014	0.013	34.057	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.828	0.933	38.610	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	41	TYR	0	-0.034	-0.037	34.863	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	42	LEU	0	-0.028	-0.017	40.641	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.874	0.921	43.274	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	44	ARG	1	0.820	0.889	46.108	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.782	-0.874	48.489	0.035	0.035	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.848	-0.901	49.082	0.044	0.044	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.048	0.029	46.494	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.735	-0.874	50.213	0.025	0.025	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.796	0.896	52.938	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.783	0.864	50.845	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.018	0.014	50.438	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.826	-0.937	54.709	0.017	0.017	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.852	0.931	57.668	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.044	-0.017	55.363	0.000	0.000	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.047	0.039	58.669	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.878	0.943	55.682	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.888	-0.962	56.307	0.010	0.010	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.812	-0.867	56.744	0.006	0.006	0.000	0.000	0.000	0.000
53	A	59	VAL	0	-0.014	-0.011	51.700	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.014	0.000	52.167	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.917	0.971	52.379	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.038	-0.046	50.285	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.001	-0.014	48.233	0.001	0.001	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.910	-0.956	48.260	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.898	-0.955	47.252	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.013	0.033	42.410	0.003	0.003	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.011	-0.005	46.937	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.785	0.877	46.196	0.005	0.005	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.869	-0.930	45.523	0.014	0.014	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.069	-0.036	45.505	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	GLU	-1	-0.814	-0.934	48.975	0.018	0.018	0.000	0.000	0.000	0.000
66	A	72	THR	0	0.007	-0.012	52.520	0.001	0.001	0.000	0.000	0.000	0.000
67	A	73	ILE	0	0.032	0.017	52.349	0.000	0.000	0.000	0.000	0.000	0.000
68	A	74	PRO	0	0.022	-0.003	52.226	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	GLN	0	0.057	0.040	50.621	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.011	0.032	45.942	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.015	-0.016	47.617	0.001	0.001	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.022	0.010	48.573	0.000	0.000	0.000	0.000	0.000	0.000
73	A	79	SER	0	0.010	-0.025	45.011	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	ILE	0	-0.042	-0.010	43.428	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.004	-0.007	44.050	0.000	0.000	0.000	0.000	0.000	0.000
76	A	82	TRP	0	-0.012	0.001	40.588	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.004	-0.017	39.867	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.027	-0.008	40.624	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.783	0.897	41.916	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.878	0.943	41.032	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	GLY	0	-0.014	0.004	38.065	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.846	0.940	33.292	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.014	0.016	34.237	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	ALA	0	-0.009	-0.007	36.298	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.834	-0.913	36.008	0.051	0.051	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.027	-0.002	39.162	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.006	0.019	40.632	0.005	0.005	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.012	-0.007	43.735	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.016	0.019	46.645	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.025	0.030	49.236	0.001	0.001	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.910	0.949	51.079	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.817	-0.912	52.597	0.025	0.025	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.001	0.004	49.185	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.817	0.890	46.108	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.951	-0.978	49.140	0.037	0.037	0.000	0.000	0.000	0.000
96	A	102	TYR	0	0.010	0.000	50.428	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	MET	0	-0.063	-0.017	44.482	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.899	0.947	47.186	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	105	LYN	0	-0.024	0.021	48.541	0.002	0.002	0.000	0.000	0.000	0.000
100	A	106	TRP	0	-0.096	-0.073	47.184	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.035	0.028	46.293	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	TRP	0	0.006	-0.029	41.310	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.866	-0.927	40.725	0.068	0.068	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.793	-0.860	33.650	0.130	0.130	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.004	-0.003	37.504	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.886	0.926	30.465	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.015	0.031	30.909	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	114	GLY	0	0.037	0.031	31.347	0.006	0.006	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.015	0.005	30.855	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	116	GLN	0	0.004	-0.030	24.145	0.017	0.017	0.000	0.000	0.000	0.000
111	A	117	VAL	0	-0.026	0.012	26.698	0.016	0.016	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.079	0.019	28.607	0.009	0.009	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.042	-0.020	24.907	0.013	0.013	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.014	-0.010	19.985	0.027	0.027	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.016	0.010	24.400	0.016	0.016	0.000	0.000	0.000	0.000
116	A	122	ASN	0	0.027	0.003	26.674	0.007	0.007	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.007	0.015	19.246	0.009	0.009	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.014	-0.011	19.970	0.020	0.020	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.035	0.018	22.818	0.008	0.008	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.010	-0.007	26.095	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.072	-0.014	21.195	0.005	0.005	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.058	-0.059	16.591	0.031	0.031	0.000	0.000	0.000	0.000
123	A	129	GLY	0	-0.011	0.014	21.431	0.005	0.005	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.039	-0.030	19.804	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	131	PRO	0	0.003	-0.004	24.367	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	132	VAL	0	-0.006	0.010	25.780	0.002	0.002	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.050	-0.020	28.263	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.063	0.023	30.616	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.012	0.010	31.796	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	136	VAL	0	-0.008	-0.015	33.955	0.004	0.004	0.000	0.000	0.000	0.000
131	A	137	PRO	0	-0.007	0.005	36.045	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.003	-0.007	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.043	-0.020	38.084	0.005	0.005	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.023	-0.018	41.054	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.903	-0.951	41.755	0.080	0.080	0.000	0.000	0.000	0.000
136	A	142	LEU	0	-0.021	-0.002	40.499	0.005	0.005	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.008	-0.010	35.766	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.003	-0.014	37.141	0.007	0.007	0.000	0.000	0.000	0.000
139	A	145	SER	0	-0.078	-0.049	37.233	0.007	0.007	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.002	0.009	34.632	0.005	0.005	0.000	0.000	0.000	0.000
141	A	147	PHE	0	-0.049	-0.025	31.569	0.008	0.008	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.022	-0.004	27.653	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	ASP	-1	-0.784	-0.867	31.679	0.139	0.139	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.024	0.014	29.851	0.012	0.012	0.000	0.000	0.000	0.000
145	A	151	PRO	0	-0.078	-0.030	27.740	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	152	ILE	0	0.022	0.014	28.663	0.000	0.000	0.000	0.000	0.000	0.000
147	A	153	TYR	0	-0.041	-0.025	31.041	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	154	VAL	0	0.028	0.027	33.137	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.003	0.001	35.303	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.035	-0.016	38.041	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.086	0.055	41.832	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.895	-0.924	44.204	0.050	0.050	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.922	0.932	45.933	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.006	0.022	47.510	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.748	-0.852	41.519	0.071	0.071	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.024	0.037	37.711	0.002	0.002	0.000	0.000	0.000	0.000
157	A	163	ARG	1	0.834	0.898	39.112	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.014	0.011	34.083	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	ILE	0	-0.021	-0.008	37.916	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	HIS	0	0.018	0.007	34.155	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	PRO	0	0.032	0.015	34.447	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.836	0.891	35.769	-0.133	-0.133	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.870	-0.941	40.093	0.090	0.090	0.000	0.000	0.000	0.000
164	A	170	PHE	0	-0.048	-0.021	40.960	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	171	ARG	1	0.879	0.925	42.892	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	172	LYS	1	0.777	0.881	46.043	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.016	0.009	46.855	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	174	GLU	-1	-0.910	-0.948	45.191	0.067	0.067	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.861	-0.914	44.724	0.040	0.040	0.000	0.000	0.000	0.000
170	A	176	ASP	-1	-0.800	-0.868	42.851	0.069	0.069	0.000	0.000	0.000	0.000
171	A	177	CYS	0	0.019	0.015	39.585	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	178	ILE	0	-0.022	-0.008	39.407	0.005	0.005	0.000	0.000	0.000	0.000
173	A	179	HIS	1	0.779	0.878	37.046	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	180	TYR	0	0.064	0.015	38.645	0.007	0.007	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.031	-0.023	35.212	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	182	TYR	0	0.009	-0.008	38.515	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	183	GLU	-1	-0.763	-0.853	34.467	0.088	0.088	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.017	-0.016	37.853	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	185	PRO	0	0.056	0.032	36.405	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.948	0.957	32.133	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	187	ASN	0	-0.070	-0.048	37.450	0.005	0.005	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.001	0.018	40.703	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.837	0.902	42.604	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	190	VAL	0	-0.020	-0.021	46.299	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.040	-0.012	48.885	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	192	ASP	-1	-0.872	-0.927	51.524	0.013	0.013	0.000	0.000	0.000	0.000
187	A	193	PHE	0	-0.029	-0.017	47.179	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.791	-0.896	43.233	0.028	0.028	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.006	0.015	39.740	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	196	PRO	0	-0.036	-0.006	39.154	0.003	0.003	0.000	0.000	0.000	0.000
191	A	197	ARG	1	0.904	0.936	29.943	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.872	-0.926	32.495	0.076	0.076	0.000	0.000	0.000	0.000
193	A	199	ASN	0	-0.079	-0.068	33.703	0.002	0.002	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.842	0.909	33.215	-0.075	-0.075	0.000	0.000	0.000	0.000
195	A	201	PHE	0	0.008	0.000	37.300	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	202	ILE	0	0.003	0.002	34.641	0.004	0.004	0.000	0.000	0.000	0.000
197	A	203	GLY	0	0.050	0.017	39.315	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.002	-0.005	39.698	0.005	0.005	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.016	-0.007	41.422	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.773	-0.875	38.671	0.056	0.056	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.807	-0.887	41.904	0.031	0.031	0.000	0.000	0.000	0.000
202	A	208	TYR	0	-0.033	-0.028	40.643	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	209	ASN	0	-0.051	-0.070	35.573	0.001	0.001	0.000	0.000	0.000	0.000
204	A	210	PRO	0	-0.009	0.006	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	ILE	0	-0.035	-0.017	38.424	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.051	-0.023	33.070	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	213	TYR	0	0.000	0.001	37.116	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	VAL	0	-0.033	-0.014	36.810	0.006	0.006	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.815	0.887	38.727	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.863	-0.932	40.781	0.031	0.031	0.000	0.000	0.000	0.000
211	A	217	GLU	-1	-0.817	-0.912	41.051	0.053	0.053	0.000	0.000	0.000	0.000
212	A	218	TRP	0	-0.022	-0.025	32.340	0.001	0.001	0.000	0.000	0.000	0.000
213	A	219	ILE	0	-0.048	-0.015	38.623	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	220	GLU	-1	-0.923	-0.965	41.221	0.026	0.026	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.789	0.876	41.294	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	222	PHE	0	0.017	0.009	31.936	0.005	0.005	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.835	-0.915	36.014	0.046	0.046	0.000	0.000	0.000	0.000
218	A	224	GLU	-1	-0.883	-0.938	36.350	0.056	0.056	0.000	0.000	0.000	0.000
219	A	225	ILE	0	-0.004	-0.003	34.001	0.006	0.006	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.019	0.021	32.087	0.008	0.008	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.882	0.934	31.575	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	228	ARG	1	0.736	0.864	32.714	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	229	SER	0	-0.070	-0.039	27.757	0.009	0.009	0.000	0.000	0.000	0.000
224	A	230	GLU	-1	-0.838	-0.899	23.372	0.160	0.160	0.000	0.000	0.000	0.000
225	A	231	LEU	0	-0.039	-0.009	19.732	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.030	0.009	23.935	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	233	ILE	0	-0.012	-0.009	21.018	0.002	0.002	0.000	0.000	0.000	0.000
228	A	234	ILE	0	-0.023	-0.007	24.530	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	235	SER	0	0.040	0.004	25.690	0.004	0.004	0.000	0.000	0.000	0.000
230	A	236	GLY	0	-0.017	-0.021	27.677	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	237	LEU	0	0.008	-0.005	28.815	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	238	HIS	0	0.031	0.025	28.810	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	239	PRO	0	-0.007	-0.010	30.931	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.061	-0.009	34.301	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	241	THR	0	0.038	-0.009	36.130	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	242	GLN	0	-0.048	-0.067	38.900	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.935	-0.935	40.529	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	244	ASN	0	0.025	0.007	39.516	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	245	HIS	1	0.890	0.945	36.728	0.020	0.020	0.000	0.000	0.000	0.000
240	A	246	GLY	0	0.011	0.008	38.226	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.944	0.962	40.031	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.060	0.046	36.673	0.001	0.001	0.000	0.000	0.000	0.000
243	A	249	ILE	0	0.044	0.017	32.881	0.003	0.003	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.758	0.869	35.613	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.029	0.017	37.720	0.000	0.000	0.000	0.000	0.000	0.000
246	A	252	VAL	0	0.048	0.034	31.168	0.002	0.002	0.000	0.000	0.000	0.000
247	A	253	ARG	1	0.813	0.890	32.816	0.019	0.019	0.000	0.000	0.000	0.000
248	A	254	GLU	-1	-0.861	-0.924	34.189	0.006	0.006	0.000	0.000	0.000	0.000
249	A	255	HIS	0	0.036	0.030	32.924	0.004	0.004	0.000	0.000	0.000	0.000
250	A	256	LEU	0	0.005	0.001	27.633	0.005	0.005	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.907	0.972	30.312	0.003	0.003	0.000	0.000	0.000	0.000
252	A	258	ILE	0	0.048	0.029	32.490	0.002	0.002	0.000	0.000	0.000	0.000
253	A	259	LEU	0	-0.041	-0.017	28.143	0.005	0.005	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.052	-0.036	28.162	0.003	0.003	0.000	0.000	0.000	0.000
255	A	261	ASP	-1	-0.896	-0.944	29.213	0.016	0.016	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.081	-0.034	31.357	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.017	-0.004	27.720	0.008	0.008	0.000	0.000	0.000	0.000
258	A	264	ILE	0	-0.070	-0.021	25.916	0.010	0.010	0.000	0.000	0.000	0.000
259	A	265	ARG	1	0.863	0.955	19.926	-0.137	-0.137	0.000	0.000	0.000	0.000
260	A	266	ALA	0	0.046	0.017	23.584	0.015	0.015	0.000	0.000	0.000	0.000
261	A	267	HIS	0	0.027	0.015	17.800	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	268	LEU	0	0.025	0.011	21.234	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	269	GLU	-1	-0.716	-0.809	18.772	0.132	0.132	0.000	0.000	0.000	0.000
264	A	270	PHE	0	-0.048	-0.033	21.252	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	271	ALA	0	0.027	0.012	23.237	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	272	PHE	0	0.008	-0.015	24.994	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.005	0.014	27.196	0.009	0.009	0.000	0.000	0.000	0.000
268	A	274	PRO	0	-0.018	0.005	30.226	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.753	-0.870	32.945	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.782	-0.888	33.234	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	277	VAL	0	-0.010	0.004	33.589	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	278	VAL	0	-0.021	-0.014	33.164	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	279	ARG	1	0.789	0.869	28.072	0.070	0.070	0.000	0.000	0.000	0.000
274	A	280	LEU	0	0.007	0.003	29.896	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	281	GLU	-1	-0.837	-0.893	31.444	-0.024	-0.024	0.000	0.000	0.000	0.000
276	A	282	ILE	0	-0.017	-0.016	27.415	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	VAL	0	0.045	0.018	26.060	0.002	0.002	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.846	0.915	27.044	0.088	0.088	0.000	0.000	0.000	0.000
279	A	285	LEU	0	-0.027	-0.020	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	286	LEU	0	0.030	0.016	22.585	0.008	0.008	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.843	0.942	25.113	0.073	0.073	0.000	0.000	0.000	0.000
282	A	288	HIS	0	-0.084	-0.040	27.409	0.006	0.006	0.000	0.000	0.000	0.000
283	A	289	PHE	0	0.025	0.021	23.375	0.010	0.010	0.000	0.000	0.000	0.000
284	A	290	TYR	0	-0.095	-0.078	18.224	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.035	-0.048	17.714	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	292	VAL	0	0.010	0.014	18.198	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.002	-0.003	16.734	0.006	0.006	0.000	0.000	0.000	0.000
288	A	294	LEU	0	-0.013	-0.002	16.722	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	295	ASN	0	0.042	0.036	16.517	-0.030	-0.030	0.000	0.000	0.000	0.000
290	A	296	GLU	-1	-0.737	-0.859	17.323	-0.115	-0.115	0.000	0.000	0.000	0.000
291	A	297	VAL	0	0.003	0.008	19.401	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	298	GLU	-1	-0.846	-0.927	21.105	0.017	0.017	0.000	0.000	0.000	0.000
293	A	299	LEU	0	0.004	0.012	17.488	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	300	ALA	0	0.017	0.013	21.448	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	301	SER	0	-0.022	-0.019	23.967	0.001	0.001	0.000	0.000	0.000	0.000
296	A	302	VAL	0	0.011	0.002	23.794	0.006	0.006	0.000	0.000	0.000	0.000
297	A	303	VAL	0	0.002	0.001	23.465	0.003	0.003	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.010	-0.010	25.727	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.038	-0.013	28.762	0.004	0.004	0.000	0.000	0.000	0.000
300	A	306	MET	0	-0.101	-0.038	25.413	0.003	0.003	0.000	0.000	0.000	0.000
301	A	307	GLY	0	-0.016	0.000	29.524	0.001	0.001	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.842	-0.921	25.718	-0.193	-0.193	0.000	0.000	0.000	0.000
303	A	309	LYS	1	0.840	0.928	27.606	0.140	0.140	0.000	0.000	0.000	0.000
304	A	310	GLU	-1	-0.814	-0.917	27.069	-0.227	-0.227	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.015	-0.020	21.604	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	312	ALA	0	-0.038	-0.015	23.507	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.856	-0.904	24.649	-0.217	-0.217	0.000	0.000	0.000	0.000
308	A	314	ARG	1	0.827	0.891	21.064	0.398	0.398	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.034	-0.008	18.780	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	316	ILE	0	0.014	-0.007	19.480	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	317	SER	0	-0.092	-0.049	22.038	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.798	0.895	18.754	0.356	0.356	0.000	0.000	0.000	0.000
313	A	319	ASP	-1	-0.830	-0.894	17.237	-0.236	-0.236	0.000	0.000	0.000	0.000
314	A	320	PRO	0	-0.011	-0.014	12.317	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	321	ALA	0	0.013	0.009	15.055	-0.042	-0.042	0.000	0.000	0.000	0.000
316	A	322	ASP	-1	-0.827	-0.906	14.501	-0.787	-0.787	0.000	0.000	0.000	0.000
317	A	323	PRO	0	0.031	0.015	11.508	0.062	0.062	0.000	0.000	0.000	0.000
318	A	324	ILE	0	0.016	0.011	13.373	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	325	ALA	0	0.014	0.008	15.832	0.074	0.074	0.000	0.000	0.000	0.000
320	A	326	VAL	0	-0.005	-0.003	13.881	0.073	0.073	0.000	0.000	0.000	0.000
321	A	327	ILE	0	-0.003	0.005	11.255	0.076	0.076	0.000	0.000	0.000	0.000
322	A	328	GLU	-1	-0.829	-0.904	15.784	-0.389	-0.389	0.000	0.000	0.000	0.000
323	A	329	GLY	0	0.018	0.007	19.440	0.050	0.050	0.000	0.000	0.000	0.000
324	A	330	LEU	0	-0.029	-0.024	14.450	0.054	0.054	0.000	0.000	0.000	0.000
325	A	331	LEU	0	-0.002	-0.001	17.752	0.039	0.039	0.000	0.000	0.000	0.000
326	A	332	LYS	1	0.783	0.904	20.134	0.202	0.202	0.000	0.000	0.000	0.000
327	A	333	LEU	0	0.015	0.001	20.391	0.029	0.029	0.000	0.000	0.000	0.000
328	A	334	ILE	0	0.016	0.026	18.573	0.030	0.030	0.000	0.000	0.000	0.000
329	A	335	LYS	1	0.855	0.931	21.809	0.298	0.298	0.000	0.000	0.000	0.000
330	A	336	GLU	-1	-0.838	-0.892	25.003	-0.107	-0.107	0.000	0.000	0.000	0.000
331	A	337	THR	0	-0.095	-0.080	23.481	0.023	0.023	0.000	0.000	0.000	0.000
332	A	338	GLY	0	0.038	0.022	23.378	0.015	0.015	0.000	0.000	0.000	0.000
333	A	339	VAL	0	-0.021	0.005	19.590	0.016	0.016	0.000	0.000	0.000	0.000
334	A	340	LYS	1	0.850	0.938	19.674	0.009	0.009	0.000	0.000	0.000	0.000
335	A	341	ARG	1	0.833	0.884	12.549	-0.246	-0.246	0.000	0.000	0.000	0.000
336	A	342	ILE	0	0.005	0.006	14.755	0.005	0.005	0.000	0.000	0.000	0.000
337	A	343	HIS	0	-0.023	-0.016	11.350	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	344	PHE	0	0.033	0.020	12.380	0.028	0.028	0.000	0.000	0.000	0.000
339	A	345	HIS	0	-0.098	-0.064	11.604	0.077	0.077	0.000	0.000	0.000	0.000
340	A	346	THR	0	0.034	0.000	12.769	-0.063	-0.063	0.000	0.000	0.000	0.000
341	A	347	TYR	0	-0.040	-0.050	13.214	0.141	0.141	0.000	0.000	0.000	0.000
342	A	348	GLY	0	0.048	0.021	11.080	-0.129	-0.129	0.000	0.000	0.000	0.000
343	A	349	TYR	0	-0.075	-0.063	7.734	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	350	TYR	0	-0.001	0.002	7.783	0.056	0.056	0.000	0.000	0.000	0.000
345	A	351	LEU	0	-0.005	-0.008	7.421	-0.206	-0.206	0.000	0.000	0.000	0.000
346	A	352	ALA	0	-0.012	-0.006	8.669	0.179	0.179	0.000	0.000	0.000	0.000
347	A	353	LEU	0	-0.003	0.004	10.118	-0.161	-0.161	0.000	0.000	0.000	0.000
348	A	354	THR	0	-0.015	-0.018	12.055	0.055	0.055	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.802	0.908	14.230	0.094	0.094	0.000	0.000	0.000	0.000
350	A	356	GLU	-1	-0.770	-0.872	14.406	0.020	0.020	0.000	0.000	0.000	0.000
351	A	357	LYS	1	0.829	0.910	12.629	0.147	0.147	0.000	0.000	0.000	0.000
352	A	358	GLY	0	0.022	0.009	11.398	0.030	0.030	0.000	0.000	0.000	0.000
353	A	359	GLU	-1	-0.838	-0.924	7.985	0.928	0.928	0.000	0.000	0.000	0.000
354	A	360	HIS	0	-0.045	-0.027	7.746	0.080	0.080	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.024	0.029	8.711	0.065	0.065	0.000	0.000	0.000	0.000
356	A	362	ARG	1	0.878	0.938	2.397	-3.914	-2.613	1.680	-0.747	-2.235	0.007
357	A	363	ASP	-1	-0.772	-0.888	5.179	1.338	1.407	-0.001	-0.001	-0.066	0.000
358	A	364	ALA	0	0.026	0.018	6.979	0.073	0.073	0.000	0.000	0.000	0.000
359	A	365	LEU	0	-0.010	-0.003	6.334	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	366	LEU	0	0.004	0.015	2.310	-1.355	-0.476	2.076	-0.624	-2.330	0.006
361	A	367	PHE	0	0.031	0.012	5.977	-0.171	-0.171	0.000	0.000	0.000	0.000
362	A	368	SER	0	-0.047	-0.041	9.513	-0.134	-0.134	0.000	0.000	0.000	0.000
363	A	369	ALA	0	0.021	0.013	7.821	-0.144	-0.144	0.000	0.000	0.000	0.000
364	A	370	LEU	0	0.005	0.019	8.414	-0.120	-0.120	0.000	0.000	0.000	0.000
365	A	371	ALA	0	0.011	0.016	10.992	-0.121	-0.121	0.000	0.000	0.000	0.000
366	A	372	ALA	0	-0.032	-0.017	13.096	-0.095	-0.095	0.000	0.000	0.000	0.000
367	A	373	ALA	0	-0.022	-0.017	11.248	-0.081	-0.081	0.000	0.000	0.000	0.000
368	A	374	THR	0	0.007	-0.006	13.421	-0.071	-0.071	0.000	0.000	0.000	0.000
369	A	375	LYS	1	0.894	0.943	16.096	-0.335	-0.335	0.000	0.000	0.000	0.000
370	A	376	ALA	0	-0.041	-0.013	16.337	-0.049	-0.049	0.000	0.000	0.000	0.000
371	A	377	MET	0	-0.056	-0.029	15.582	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	378	LYS	1	0.815	0.904	18.775	-0.422	-0.422	0.000	0.000	0.000	0.000
373	A	379	GLY	0	-0.021	0.007	21.091	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	380	ASN	0	-0.041	-0.038	22.769	-0.020	-0.020	0.000	0.000	0.000	0.000
375	A	381	ILE	0	-0.030	-0.018	18.002	0.027	0.027	0.000	0.000	0.000	0.000
376	A	382	GLU	-1	-0.885	-0.926	21.759	0.244	0.244	0.000	0.000	0.000	0.000
377	A	383	LYS	1	0.818	0.879	22.180	-0.334	-0.334	0.000	0.000	0.000	0.000
378	A	384	LEU	0	0.010	0.006	16.473	0.027	0.027	0.000	0.000	0.000	0.000
379	A	385	SER	0	0.038	0.008	17.829	0.033	0.033	0.000	0.000	0.000	0.000
380	A	386	ASP	-1	-0.815	-0.896	18.057	0.411	0.411	0.000	0.000	0.000	0.000
381	A	387	ILE	0	-0.016	0.002	13.176	0.023	0.023	0.000	0.000	0.000	0.000
382	A	388	ARG	1	0.762	0.854	13.624	-0.570	-0.570	0.000	0.000	0.000	0.000
383	A	389	GLU	-1	-0.848	-0.910	13.731	0.515	0.515	0.000	0.000	0.000	0.000
384	A	390	GLY	0	-0.006	-0.007	11.724	0.026	0.026	0.000	0.000	0.000	0.000
385	A	391	LEU	0	0.014	0.002	8.935	0.076	0.076	0.000	0.000	0.000	0.000
386	A	392	ALA	0	-0.061	-0.011	9.517	0.158	0.158	0.000	0.000	0.000	0.000
387	A	393	VAL	0	-0.049	-0.023	10.654	-0.082	-0.082	0.000	0.000	0.000	0.000
388	A	394	PRO	0	0.012	0.020	8.284	0.174	0.174	0.000	0.000	0.000	0.000
389	A	395	ILE	0	0.020	0.023	2.332	-0.086	-0.875	3.515	-0.735	-1.990	-0.002
390	A	396	GLY	0	0.013	0.021	6.470	-0.232	-0.232	0.000	0.000	0.000	0.000
391	A	397	GLU	-1	-0.868	-0.955	8.005	-0.478	-0.478	0.000	0.000	0.000	0.000
392	A	398	GLN	0	-0.043	-0.035	9.534	-0.344	-0.344	0.000	0.000	0.000	0.000
393	A	399	GLY	0	0.039	0.019	7.335	-0.160	-0.160	0.000	0.000	0.000	0.000
394	A	400	LEU	0	0.010	-0.006	4.149	-1.378	-1.126	-0.001	-0.018	-0.233	0.000
395	A	401	GLU	-1	-0.827	-0.895	6.455	-1.969	-1.969	0.000	0.000	0.000	0.000
396	A	402	VAL	0	0.001	0.005	7.768	0.014	0.014	0.000	0.000	0.000	0.000
397	A	403	GLU	-1	-0.835	-0.905	1.933	-40.792	-42.032	14.577	-7.011	-6.325	-0.091
398	A	404	LYS	1	0.805	0.886	5.957	2.373	2.373	0.000	0.000	0.000	0.000
399	A	405	ILE	0	-0.039	-0.011	8.512	0.499	0.499	0.000	0.000	0.000	0.000
400	A	406	LEU	0	0.038	0.012	7.645	0.324	0.324	0.000	0.000	0.000	0.000
401	A	407	GLU	-1	-0.959	-0.983	6.681	-3.998	-3.998	0.000	0.000	0.000	0.000
402	A	408	LYS	1	0.773	0.885	9.382	2.226	2.226	0.000	0.000	0.000	0.000
403	A	409	GLU	-1	-0.946	-0.950	12.634	-0.714	-0.714	0.000	0.000	0.000	0.000
404	A	410	PHE	0	0.004	-0.013	10.070	0.233	0.233	0.000	0.000	0.000	0.000
405	A	411	SER	0	-0.026	-0.008	10.375	-0.253	-0.253	0.000	0.000	0.000	0.000
406	A	412	LEU	0	-0.039	-0.018	4.972	0.301	0.301	0.000	0.000	0.000	0.000
407	A	413	ARG	1	0.918	0.952	7.176	0.645	0.645	0.000	0.000	0.000	0.000
408	A	414	ASP	-1	-0.890	-0.939	4.303	0.233	0.808	0.005	-0.120	-0.460	0.001
409	A	415	GLY	0	0.100	0.046	2.207	-0.156	1.386	2.987	-2.028	-2.500	0.002
410	A	416	ILE	0	-0.052	-0.017	2.904	2.518	0.723	0.159	2.023	-0.387	0.001
411	A	417	GLY	0	0.064	0.019	6.191	-0.212	-0.212	0.000	0.000	0.000	0.000
412	A	418	SER	0	-0.084	-0.037	9.822	0.213	0.213	0.000	0.000	0.000	0.000
413	A	419	ILE	0	0.053	0.027	12.997	-0.073	-0.073	0.000	0.000	0.000	0.000
414	A	420	GLU	-1	-0.845	-0.926	15.995	-0.262	-0.262	0.000	0.000	0.000	0.000
415	A	421	ASP	-1	-0.817	-0.892	18.237	-0.141	-0.141	0.000	0.000	0.000	0.000
416	A	422	TYR	0	-0.043	-0.033	14.885	0.045	0.045	0.000	0.000	0.000	0.000
417	A	423	GLN	0	0.004	0.008	9.516	-0.086	-0.086	0.000	0.000	0.000	0.000
418	A	424	LEU	0	0.000	0.003	8.979	0.069	0.069	0.000	0.000	0.000	0.000
419	A	425	THR	0	-0.014	-0.026	4.745	-0.179	-0.103	-0.001	-0.002	-0.073	0.000
420	A	426	PHE	0	-0.005	0.003	2.825	0.273	1.375	0.101	-0.255	-0.948	0.000
421	A	427	ILE	0	-0.008	0.001	2.433	-4.520	-1.431	4.081	-2.039	-5.132	0.001
422	A	428	PRO	0	0.028	0.040	2.793	-4.748	-2.064	3.672	-1.216	-5.140	0.013
423	A	429	THR	0	-0.003	0.021	5.234	1.564	1.564	0.000	0.000	0.000	0.000
424	A	430	LYS	1	0.890	0.916	7.473	-1.002	-1.002	0.000	0.000	0.000	0.000
425	A	440	GLY	0	0.071	0.012	16.956	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	441	ILE	0	-0.080	-0.056	17.988	0.002	0.002	0.000	0.000	0.000	0.000
427	A	442	GLY	0	0.085	0.068	18.250	-0.027	-0.027	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.818	-0.906	17.923	0.175	0.175	0.000	0.000	0.000	0.000
429	A	444	THR	0	0.012	-0.012	17.300	0.013	0.013	0.000	0.000	0.000	0.000
430	A	445	ILE	0	-0.007	0.036	12.742	0.053	0.053	0.000	0.000	0.000	0.000
431	A	446	SER	0	0.004	-0.036	14.312	0.055	0.055	0.000	0.000	0.000	0.000
432	A	447	SER	0	0.007	-0.006	15.744	-0.006	-0.006	0.000	0.000	0.000	0.000
433	A	448	SER	0	-0.017	-0.012	14.270	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	449	ALA	0	-0.003	0.033	11.473	0.033	0.033	0.000	0.000	0.000	0.000
435	A	450	PHE	0	-0.025	-0.019	12.764	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	451	VAL	0	0.023	-0.001	15.791	-0.020	-0.020	0.000	0.000	0.000	0.000
437	A	452	SER	0	0.016	-0.010	12.668	0.012	0.012	0.000	0.000	0.000	0.000
438	A	453	GLU	-1	-0.754	-0.843	12.023	0.295	0.295	0.000	0.000	0.000	0.000
439	A	454	PHE	0	0.009	-0.005	13.540	-0.026	-0.026	0.000	0.000	0.000	0.000
440	A	455	SER	0	-0.025	-0.003	15.514	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	456	LEU	0	0.004	0.014	11.164	-0.014	-0.014	0.000	0.000	0.000	0.000
442	A	457	HIS	0	-0.111	-0.064	14.754	-0.085	-0.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TRP)