FMO DATABASE

FMODB ID: ZYKQN

Calculation Name: 3LML-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LML

Chain ID: A

ChEMBL ID:

UniProt ID: Q92CB1

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7265109.642124
FMO2-HF: Nuclear repulsion	7098896.599311
FMO2-HF: Total energy	-166213.042813
FMO2-MP2: Total energy	-166706.604255

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:16:PRO)

Summations of interaction energy for fragment #1(A:16:PRO)

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.
-2.077	1.386	1.931	-2.109	-3.285	0.001

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.017

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	18	ILE	0	0.051	0.031	3.859	-0.029	1.531	-0.015	-0.831	-0.714	0.001
4	A	19	TYR	0	0.066	0.026	4.750	0.437	0.601	-0.001	-0.011	-0.151	0.000
5	A	20	THR	0	0.022	0.005	2.767	-1.416	0.158	1.948	-1.260	-2.262	0.000
6	A	21	ASN	0	-0.006	-0.012	4.825	0.518	0.683	-0.001	-0.007	-0.158	0.000
7	A	22	PHE	0	0.020	0.017	6.753	0.064	0.064	0.000	0.000	0.000	0.000
8	A	23	LYS	1	0.861	0.926	8.257	-0.656	-0.656	0.000	0.000	0.000	0.000
9	A	24	ALA	0	0.001	0.004	7.516	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	25	ALA	0	-0.004	0.002	9.460	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	26	ALA	0	0.045	0.019	12.269	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	27	ALA	0	0.030	0.010	11.985	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.854	-0.910	13.231	0.439	0.439	0.000	0.000	0.000	0.000
14	A	29	ARG	1	0.861	0.915	14.897	-0.230	-0.230	0.000	0.000	0.000	0.000
15	A	30	THR	0	0.010	-0.001	17.506	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	31	LYS	1	0.777	0.892	15.042	-0.522	-0.522	0.000	0.000	0.000	0.000
17	A	32	ALA	0	-0.009	-0.006	18.562	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.005	-0.008	21.225	0.022	0.022	0.000	0.000	0.000	0.000
19	A	34	GLU	-1	-0.942	-0.974	22.205	0.217	0.217	0.000	0.000	0.000	0.000
20	A	35	ARG	1	0.764	0.872	18.486	-0.255	-0.255	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.062	0.026	22.893	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	37	THR	0	-0.083	-0.026	22.028	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	38	VAL	0	0.053	0.011	24.997	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.014	0.039	28.473	0.000	0.000	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.016	-0.027	30.470	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	41	PRO	0	-0.021	0.023	33.921	0.000	0.000	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.001	-0.020	36.873	0.001	0.001	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.005	0.009	39.189	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	44	ALA	0	0.030	0.019	39.698	0.002	0.002	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.045	-0.047	41.709	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	46	TRP	0	0.008	-0.014	38.723	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	47	GLY	0	0.042	0.012	37.663	0.004	0.004	0.000	0.000	0.000	0.000
33	A	48	ALA	0	-0.030	-0.021	35.052	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.001	0.016	37.067	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	50	LYS	1	0.903	0.949	38.018	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.909	-0.957	33.189	0.022	0.022	0.000	0.000	0.000	0.000
37	A	52	PHE	0	-0.009	-0.019	29.852	0.002	0.002	0.000	0.000	0.000	0.000
38	A	53	VAL	0	-0.015	-0.001	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.892	-0.921	23.422	0.124	0.124	0.000	0.000	0.000	0.000
40	A	55	ILE	0	-0.033	-0.015	27.792	0.000	0.000	0.000	0.000	0.000	0.000
41	A	56	ASN	0	-0.039	-0.058	23.956	0.003	0.003	0.000	0.000	0.000	0.000
42	A	57	LYS	1	0.836	0.924	25.205	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	58	GLU	-1	-0.871	-0.940	29.049	0.078	0.078	0.000	0.000	0.000	0.000
44	A	59	GLU	-1	-0.868	-0.956	29.634	0.107	0.107	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.811	-0.885	28.048	0.105	0.105	0.000	0.000	0.000	0.000
46	A	61	VAL	0	0.003	0.000	31.398	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	62	GLU	-1	-0.844	-0.925	34.404	0.054	0.054	0.000	0.000	0.000	0.000
48	A	63	LYS	1	0.880	0.941	29.940	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.778	0.872	27.626	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	65	LEU	0	-0.013	-0.013	34.522	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	66	GLY	0	-0.035	-0.001	37.599	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	67	LEU	0	-0.024	-0.002	39.540	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.098	0.060	38.989	0.003	0.003	0.000	0.000	0.000	0.000
54	A	69	LEU	0	0.012	0.003	34.200	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	70	ALA	0	0.034	0.002	38.144	0.000	0.000	0.000	0.000	0.000	0.000
56	A	71	HIS	0	0.011	0.037	41.268	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	72	GLN	0	0.035	0.016	42.630	0.004	0.004	0.000	0.000	0.000	0.000
58	A	73	SER	0	-0.018	-0.035	42.257	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.036	-0.020	38.090	0.000	0.000	0.000	0.000	0.000	0.000
60	A	75	LEU	0	-0.004	0.020	39.110	0.004	0.004	0.000	0.000	0.000	0.000
61	A	76	LEU	0	0.049	0.008	38.672	0.003	0.003	0.000	0.000	0.000	0.000
62	A	77	LEU	0	0.045	0.027	33.414	0.003	0.003	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.891	0.935	34.712	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.769	-0.870	35.418	0.076	0.076	0.000	0.000	0.000	0.000
65	A	80	THR	0	-0.018	-0.015	31.429	0.002	0.002	0.000	0.000	0.000	0.000
66	A	81	LEU	0	0.016	-0.019	29.791	0.006	0.006	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.736	0.889	31.290	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	83	LEU	0	-0.057	-0.024	30.123	0.004	0.004	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.034	0.006	27.523	0.010	0.010	0.000	0.000	0.000	0.000
70	A	85	LYS	1	0.907	0.978	19.934	-0.216	-0.216	0.000	0.000	0.000	0.000
71	A	86	THR	0	-0.083	-0.059	23.630	0.006	0.006	0.000	0.000	0.000	0.000
72	A	87	VAL	0	0.021	0.013	25.810	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	88	LEU	0	0.007	0.012	25.209	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	89	VAL	0	-0.001	-0.008	29.218	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	90	TYR	0	0.001	0.009	32.932	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	ARG	1	0.771	0.883	34.823	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.019	-0.018	38.059	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	93	ASN	0	0.007	0.001	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.853	-0.941	42.178	0.022	0.022	0.000	0.000	0.000	0.000
80	A	95	GLY	0	-0.016	-0.019	44.388	0.001	0.001	0.000	0.000	0.000	0.000
81	A	96	ILE	0	-0.041	0.004	47.143	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.930	0.949	43.121	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	98	ALA	0	-0.010	0.017	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	99	THR	0	-0.024	-0.017	49.533	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	100	ALA	0	0.080	0.036	52.069	0.001	0.001	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.045	-0.014	53.474	0.000	0.000	0.000	0.000	0.000	0.000
87	A	102	LEU	0	0.013	0.016	50.981	0.000	0.000	0.000	0.000	0.000	0.000
88	A	103	ALA	0	-0.070	-0.027	54.972	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	104	THR	0	0.008	0.013	57.355	0.000	0.000	0.000	0.000	0.000	0.000
90	A	105	ASP	-1	-0.852	-0.904	57.283	0.008	0.008	0.000	0.000	0.000	0.000
91	A	106	VAL	0	0.008	0.000	51.331	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	107	VAL	0	-0.042	-0.026	51.519	0.001	0.001	0.000	0.000	0.000	0.000
93	A	108	VAL	0	0.051	0.028	47.959	0.000	0.000	0.000	0.000	0.000	0.000
94	A	109	THR	0	-0.036	-0.017	46.666	0.000	0.000	0.000	0.000	0.000	0.000
95	A	110	ALA	0	0.017	-0.003	45.355	0.001	0.001	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.898	0.973	35.598	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	112	TYR	0	0.008	0.001	35.576	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	113	GLY	0	0.026	0.021	42.274	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	114	GLY	0	0.054	0.020	44.134	0.002	0.002	0.000	0.000	0.000	0.000
100	A	115	ILE	0	-0.075	-0.049	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	116	VAL	0	0.011	0.023	42.452	0.000	0.000	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.026	0.000	45.820	0.000	0.000	0.000	0.000	0.000	0.000
103	A	118	ASN	0	-0.081	-0.046	47.011	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	119	SER	0	-0.008	0.004	46.938	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	120	ILE	0	-0.071	-0.021	44.213	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	THR	0	0.003	0.000	47.795	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	122	ILE	0	0.025	0.019	47.721	0.001	0.001	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.797	0.890	49.892	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.014	0.008	50.748	0.001	0.001	0.000	0.000	0.000	0.000
110	A	125	ASP	-1	-0.759	-0.855	52.012	0.022	0.022	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.834	-0.897	53.167	0.013	0.013	0.000	0.000	0.000	0.000
112	A	127	ASN	0	-0.012	-0.002	49.071	0.002	0.002	0.000	0.000	0.000	0.000
113	A	128	VAL	0	0.023	0.000	51.001	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	129	VAL	0	-0.088	-0.046	48.190	0.000	0.000	0.000	0.000	0.000	0.000
115	A	130	ASP	-1	-0.809	-0.904	50.705	0.012	0.012	0.000	0.000	0.000	0.000
116	A	131	SER	0	-0.056	-0.021	52.698	0.000	0.000	0.000	0.000	0.000	0.000
117	A	132	SER	0	-0.076	-0.054	53.316	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.849	0.923	47.599	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	134	LYS	1	0.845	0.912	50.895	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.819	-0.916	48.532	0.024	0.024	0.000	0.000	0.000	0.000
121	A	136	VAL	0	0.013	0.007	47.401	0.001	0.001	0.000	0.000	0.000	0.000
122	A	137	THR	0	-0.037	-0.018	45.695	0.001	0.001	0.000	0.000	0.000	0.000
123	A	138	THR	0	-0.004	-0.012	43.722	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	139	TYR	0	-0.068	-0.034	44.532	0.003	0.003	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.031	0.005	41.221	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	141	ASN	0	0.013	0.006	44.416	0.000	0.000	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.909	-0.958	47.371	0.034	0.034	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.027	0.000	42.370	0.001	0.001	0.000	0.000	0.000	0.000
129	A	144	ALA	0	-0.029	-0.010	43.554	0.000	0.000	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.016	-0.013	39.801	0.003	0.003	0.000	0.000	0.000	0.000
131	A	146	ASP	-1	-0.822	-0.896	39.313	0.030	0.030	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.859	0.931	41.177	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	148	GLN	0	-0.048	-0.031	41.705	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	149	VAL	0	-0.026	-0.010	43.930	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	150	VAL	0	0.004	0.020	45.281	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	151	GLY	0	-0.020	-0.018	47.602	0.000	0.000	0.000	0.000	0.000	0.000
137	A	152	THR	0	-0.030	-0.020	49.751	0.000	0.000	0.000	0.000	0.000	0.000
138	A	153	ALA	0	0.061	0.016	49.564	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.016	-0.020	48.373	0.000	0.000	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.852	-0.924	45.504	0.011	0.011	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.045	0.005	44.353	0.001	0.001	0.000	0.000	0.000	0.000
142	A	157	ILE	0	-0.012	0.000	38.508	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.805	-0.878	40.572	0.017	0.017	0.000	0.000	0.000	0.000
144	A	159	SER	0	0.012	-0.002	38.432	0.002	0.002	0.000	0.000	0.000	0.000
145	A	160	ASN	0	-0.084	-0.047	33.716	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	161	TYR	0	0.043	-0.001	37.771	0.002	0.002	0.000	0.000	0.000	0.000
147	A	162	VAL	0	0.004	0.000	41.435	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	163	SER	0	-0.018	-0.023	42.618	0.001	0.001	0.000	0.000	0.000	0.000
149	A	164	PHE	0	0.006	0.008	44.176	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	165	LYS	1	0.926	0.959	47.028	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	166	THR	0	0.011	0.011	49.069	0.000	0.000	0.000	0.000	0.000	0.000
152	A	167	THR	0	-0.018	-0.015	51.313	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	168	SER	0	-0.032	-0.022	54.724	0.000	0.000	0.000	0.000	0.000	0.000
154	A	169	THR	0	-0.093	-0.071	57.626	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	SER	0	-0.015	-0.005	54.491	0.001	0.001	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.869	-0.924	56.556	0.008	0.008	0.000	0.000	0.000	0.000
157	A	172	LEU	0	0.009	0.002	50.827	0.001	0.001	0.000	0.000	0.000	0.000
158	A	173	GLN	0	-0.025	-0.020	55.481	0.000	0.000	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.020	-0.009	56.232	0.001	0.001	0.000	0.000	0.000	0.000
160	A	175	SER	0	-0.022	-0.031	55.315	0.000	0.000	0.000	0.000	0.000	0.000
161	A	176	SER	0	0.010	-0.001	55.703	0.000	0.000	0.000	0.000	0.000	0.000
162	A	177	GLY	0	-0.010	-0.021	54.283	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	THR	0	-0.035	0.008	53.790	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	179	THR	0	0.023	0.002	52.597	0.001	0.001	0.000	0.000	0.000	0.000
165	A	180	LEU	0	-0.050	-0.022	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	181	VAL	0	0.003	-0.012	52.318	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.013	0.009	53.787	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	183	GLY	0	-0.025	-0.005	50.123	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	184	THR	0	-0.011	-0.027	49.846	0.000	0.000	0.000	0.000	0.000	0.000
170	A	185	ASP	-1	-0.718	-0.839	46.370	0.030	0.030	0.000	0.000	0.000	0.000
171	A	186	GLN	0	-0.082	-0.010	47.743	0.000	0.000	0.000	0.000	0.000	0.000
172	A	187	PRO	0	0.015	-0.014	47.802	0.001	0.001	0.000	0.000	0.000	0.000
173	A	188	VAL	0	0.016	0.016	44.333	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	189	THR	0	0.008	0.013	46.589	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	ASN	0	-0.003	-0.029	45.843	0.002	0.002	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.001	-0.009	45.194	0.000	0.000	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.838	-0.922	42.410	0.021	0.021	0.000	0.000	0.000	0.000
178	A	193	TYR	0	0.016	-0.006	40.597	0.001	0.001	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.025	-0.005	39.893	0.000	0.000	0.000	0.000	0.000	0.000
180	A	195	GLN	0	0.022	0.005	39.243	0.000	0.000	0.000	0.000	0.000	0.000
181	A	196	PHE	0	0.037	0.028	33.559	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.024	-0.011	34.984	0.002	0.002	0.000	0.000	0.000	0.000
183	A	198	VAL	0	-0.023	-0.005	34.607	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	199	SER	0	-0.018	-0.010	33.182	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	200	ALA	0	-0.038	-0.013	30.993	0.002	0.002	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.834	-0.890	29.563	0.006	0.006	0.000	0.000	0.000	0.000
187	A	202	GLY	0	-0.064	-0.019	27.608	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.891	-0.950	25.827	0.051	0.051	0.000	0.000	0.000	0.000
189	A	204	TYR	0	-0.087	-0.042	19.117	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	205	PHE	0	0.022	0.001	23.463	0.010	0.010	0.000	0.000	0.000	0.000
191	A	206	ASP	-1	-0.868	-0.925	22.443	0.135	0.135	0.000	0.000	0.000	0.000
192	A	207	THR	0	-0.047	-0.043	25.308	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	208	ILE	0	-0.024	0.007	29.046	0.001	0.001	0.000	0.000	0.000	0.000
194	A	209	ALA	0	0.014	-0.001	31.889	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.014	-0.010	35.147	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	211	PRO	0	0.012	0.008	38.022	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.066	-0.021	40.968	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	213	SER	0	0.052	0.021	43.762	0.000	0.000	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.027	-0.043	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	SER	0	-0.053	-0.015	48.767	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.818	-0.903	48.492	0.018	0.018	0.000	0.000	0.000	0.000
202	A	217	VAL	0	0.060	0.022	47.935	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	ALA	0	0.015	0.019	47.343	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	LEU	0	0.026	0.015	43.546	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	LYS	1	0.901	0.966	42.944	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	221	THR	0	-0.030	-0.019	42.416	0.001	0.001	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.063	-0.042	42.411	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	223	PHE	0	0.039	0.019	35.442	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	224	VAL	0	0.018	-0.008	37.915	0.001	0.001	0.000	0.000	0.000	0.000
210	A	225	SER	0	-0.082	-0.043	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	226	PHE	0	0.043	0.016	31.898	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	227	VAL	0	0.015	0.006	32.595	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	228	LYS	1	0.892	0.953	33.316	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	229	ARG	1	0.759	0.852	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	230	MET	0	0.024	0.028	27.374	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	231	ARG	1	0.817	0.905	29.385	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	232	ASP	-1	-0.875	-0.908	29.936	0.011	0.011	0.000	0.000	0.000	0.000
218	A	233	GLU	-1	-0.895	-0.931	32.195	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	234	GLN	0	-0.018	-0.012	28.403	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.040	-0.009	26.730	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	236	VAL	0	-0.027	-0.010	24.093	0.004	0.004	0.000	0.000	0.000	0.000
222	A	237	LYS	1	0.811	0.883	25.311	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	238	ILE	0	0.040	0.043	26.195	0.010	0.010	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.865	0.939	28.089	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.033	0.016	30.851	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	VAL	0	-0.015	-0.011	33.837	0.000	0.000	0.000	0.000	0.000	0.000
227	A	242	VAL	0	0.008	0.008	36.539	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	243	ALA	0	0.011	0.019	40.251	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	ASN	0	-0.025	-0.015	43.394	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	245	MET	0	-0.003	-0.006	42.736	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	246	PRO	0	0.032	0.029	43.012	0.002	0.002	0.000	0.000	0.000	0.000
232	A	247	ALA	0	0.012	-0.010	40.522	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	248	ASP	-1	-0.769	-0.875	42.002	0.021	0.021	0.000	0.000	0.000	0.000
234	A	249	TYR	0	-0.074	-0.072	34.185	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.799	-0.886	33.582	0.027	0.027	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.003	0.000	32.907	0.005	0.005	0.000	0.000	0.000	0.000
237	A	252	ILE	0	-0.023	-0.013	33.856	0.002	0.002	0.000	0.000	0.000	0.000
238	A	253	ILE	0	-0.018	-0.001	33.599	0.000	0.000	0.000	0.000	0.000	0.000
239	A	254	ASN	0	0.043	0.020	37.247	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	255	VAL	0	-0.006	0.009	39.334	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	ARG	1	0.912	0.960	41.800	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.017	-0.032	45.184	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	258	GLY	0	0.022	0.005	44.608	0.002	0.002	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.066	-0.030	42.913	0.001	0.001	0.000	0.000	0.000	0.000
245	A	260	THR	0	-0.011	0.003	46.076	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	261	LEU	0	0.041	0.016	42.579	0.002	0.002	0.000	0.000	0.000	0.000
247	A	262	ARG	1	0.976	0.978	42.362	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	263	ASP	-1	-0.904	-0.932	46.145	0.052	0.052	0.000	0.000	0.000	0.000
249	A	264	GLY	0	-0.009	-0.010	49.106	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	THR	0	-0.053	-0.038	46.781	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	266	ILE	0	-0.043	-0.023	48.283	0.002	0.002	0.000	0.000	0.000	0.000
252	A	267	LEU	0	-0.016	-0.003	42.467	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.826	-0.927	46.385	0.035	0.035	0.000	0.000	0.000	0.000
254	A	269	PRO	0	0.078	0.039	44.438	0.002	0.002	0.000	0.000	0.000	0.000
255	A	270	HIS	0	-0.030	-0.041	42.912	0.002	0.002	0.000	0.000	0.000	0.000
256	A	271	GLN	0	-0.014	-0.016	42.190	0.001	0.001	0.000	0.000	0.000	0.000
257	A	272	VAL	0	0.014	0.020	40.478	0.003	0.003	0.000	0.000	0.000	0.000
258	A	273	VAL	0	-0.029	-0.009	38.140	0.004	0.004	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.013	0.016	36.236	0.004	0.004	0.000	0.000	0.000	0.000
260	A	275	TRP	0	0.036	0.026	34.836	0.003	0.003	0.000	0.000	0.000	0.000
261	A	276	VAL	0	-0.006	-0.011	34.106	0.006	0.006	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.020	0.000	32.596	0.004	0.004	0.000	0.000	0.000	0.000
263	A	278	GLY	0	0.066	0.027	30.079	0.006	0.006	0.000	0.000	0.000	0.000
264	A	279	ALA	0	-0.024	0.004	29.669	0.010	0.010	0.000	0.000	0.000	0.000
265	A	280	ASP	-1	-0.827	-0.896	29.900	0.092	0.092	0.000	0.000	0.000	0.000
266	A	281	ALA	0	0.015	0.002	26.655	0.006	0.006	0.000	0.000	0.000	0.000
267	A	282	SER	0	-0.025	-0.027	25.195	0.014	0.014	0.000	0.000	0.000	0.000
268	A	283	ALA	0	-0.018	-0.001	25.336	0.016	0.016	0.000	0.000	0.000	0.000
269	A	284	SER	0	-0.008	-0.003	23.151	0.007	0.007	0.000	0.000	0.000	0.000
270	A	285	MET	0	0.037	0.028	20.380	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	286	LEU	0	-0.005	0.009	22.274	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	287	LYS	1	0.871	0.922	25.622	-0.161	-0.161	0.000	0.000	0.000	0.000
273	A	288	SER	0	0.018	0.020	28.420	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	289	ASN	0	0.044	-0.002	30.848	0.010	0.010	0.000	0.000	0.000	0.000
275	A	290	THR	0	-0.061	-0.037	33.332	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	291	PHE	0	-0.030	-0.015	36.282	0.004	0.004	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.006	0.018	33.005	0.003	0.003	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.878	0.924	36.246	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	294	TYR	0	-0.029	-0.031	36.907	0.004	0.004	0.000	0.000	0.000	0.000
280	A	295	ASP	-1	-0.888	-0.955	37.018	0.083	0.083	0.000	0.000	0.000	0.000
281	A	296	GLY	0	-0.003	-0.001	38.841	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	ALA	0	-0.037	-0.007	41.838	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	298	ILE	0	-0.058	-0.038	43.987	0.002	0.002	0.000	0.000	0.000	0.000
284	A	299	ASP	-1	-0.786	-0.873	47.189	0.043	0.043	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.010	0.008	46.434	0.001	0.001	0.000	0.000	0.000	0.000
286	A	301	THR	0	-0.015	0.030	47.755	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	302	PRO	0	0.018	-0.017	49.100	0.000	0.000	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.846	0.881	49.780	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	304	LEU	0	-0.004	0.003	48.373	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	305	ALA	0	-0.020	0.003	51.440	0.002	0.002	0.000	0.000	0.000	0.000
291	A	306	ASN	0	-0.008	-0.022	51.489	0.000	0.000	0.000	0.000	0.000	0.000
292	A	307	ASP	-1	-0.864	-0.932	51.742	0.031	0.031	0.000	0.000	0.000	0.000
293	A	308	GLU	-1	-0.830	-0.916	52.326	0.033	0.033	0.000	0.000	0.000	0.000
294	A	309	ALA	0	-0.023	-0.008	47.899	0.000	0.000	0.000	0.000	0.000	0.000
295	A	310	GLU	-1	-0.973	-0.985	48.023	0.035	0.035	0.000	0.000	0.000	0.000
296	A	311	GLU	-1	-0.903	-0.959	48.693	0.027	0.027	0.000	0.000	0.000	0.000
297	A	312	ALA	0	0.015	0.004	46.996	0.000	0.000	0.000	0.000	0.000	0.000
298	A	313	LEU	0	-0.051	-0.029	42.567	0.001	0.001	0.000	0.000	0.000	0.000
299	A	314	GLN	0	-0.047	-0.013	44.318	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	ASN	0	-0.107	-0.058	46.363	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	316	GLY	0	-0.015	0.000	42.147	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	317	GLU	-1	-0.873	-0.939	42.095	0.035	0.035	0.000	0.000	0.000	0.000
303	A	318	PHE	0	-0.035	-0.023	35.706	0.002	0.002	0.000	0.000	0.000	0.000
304	A	319	VAL	0	0.029	0.006	40.970	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	320	LEU	0	-0.033	-0.015	39.813	0.004	0.004	0.000	0.000	0.000	0.000
306	A	321	THR	0	0.039	-0.007	43.544	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	322	PHE	0	-0.005	-0.011	45.069	0.003	0.003	0.000	0.000	0.000	0.000
308	A	323	ASP	-1	-0.754	-0.874	45.962	0.055	0.055	0.000	0.000	0.000	0.000
309	A	324	ALA	0	-0.008	-0.014	47.806	0.001	0.001	0.000	0.000	0.000	0.000
310	A	325	ARG	1	0.870	0.937	48.747	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	326	ASP	-1	-0.872	-0.940	43.445	0.072	0.072	0.000	0.000	0.000	0.000
312	A	327	LYS	1	0.762	0.894	46.441	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	328	ALA	0	0.032	0.016	42.778	0.002	0.002	0.000	0.000	0.000	0.000
314	A	329	VAL	0	0.002	0.011	42.778	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	330	TYR	0	-0.070	-0.043	39.995	0.006	0.006	0.000	0.000	0.000	0.000
316	A	331	VAL	0	-0.004	0.012	36.600	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	332	GLU	-1	-0.784	-0.861	39.681	0.056	0.056	0.000	0.000	0.000	0.000
318	A	333	GLN	0	-0.002	-0.026	38.743	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.844	-0.885	32.340	0.084	0.084	0.000	0.000	0.000	0.000
320	A	335	LEU	0	-0.021	-0.008	35.431	0.001	0.001	0.000	0.000	0.000	0.000
321	A	336	ASN	0	0.010	-0.014	34.190	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	337	SER	0	-0.009	-0.016	37.502	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	338	LEU	0	-0.070	0.014	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	339	THR	0	-0.039	-0.036	40.110	0.002	0.002	0.000	0.000	0.000	0.000
325	A	340	THR	0	-0.039	-0.028	43.360	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	341	PHE	0	-0.016	-0.009	40.466	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	SER	0	-0.044	-0.056	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	343	LYS	1	0.862	0.913	40.609	0.001	0.001	0.000	0.000	0.000	0.000
329	A	344	GLU	-1	-0.872	-0.901	37.824	0.005	0.005	0.000	0.000	0.000	0.000
330	A	345	LYS	1	0.896	0.950	35.723	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	346	SER	0	0.011	-0.029	36.725	0.002	0.002	0.000	0.000	0.000	0.000
332	A	347	SER	0	0.027	0.006	38.178	0.002	0.002	0.000	0.000	0.000	0.000
333	A	348	LYS	1	0.801	0.887	34.641	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	349	PHE	0	0.039	0.019	31.444	0.005	0.005	0.000	0.000	0.000	0.000
335	A	350	ARG	1	0.945	1.010	34.815	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	351	LYS	1	0.907	0.954	34.807	-0.055	-0.055	0.000	0.000	0.000	0.000
337	A	352	ASN	0	0.038	-0.009	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	353	LYS	1	0.834	0.935	28.333	-0.111	-0.111	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.007	-0.005	28.482	0.006	0.006	0.000	0.000	0.000	0.000
340	A	355	SER	0	-0.006	-0.011	28.751	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	356	ARG	1	0.813	0.884	25.722	-0.102	-0.102	0.000	0.000	0.000	0.000
342	A	357	ILE	0	-0.042	-0.017	23.760	0.007	0.007	0.000	0.000	0.000	0.000
343	A	358	LEU	0	0.003	0.012	23.644	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	ASP	-1	-0.806	-0.886	24.495	0.050	0.050	0.000	0.000	0.000	0.000
345	A	360	GLY	0	0.017	0.009	21.846	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	361	ILE	0	0.042	0.019	20.007	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	362	ASN	0	-0.040	0.014	20.004	-0.019	-0.019	0.000	0.000	0.000	0.000
348	A	363	ASN	0	0.032	0.001	20.781	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	364	ASP	-1	-0.763	-0.846	15.962	0.158	0.158	0.000	0.000	0.000	0.000
350	A	365	THR	0	-0.058	-0.026	16.485	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	366	ARG	1	0.920	0.945	17.734	0.009	0.009	0.000	0.000	0.000	0.000
352	A	367	ARG	1	0.850	0.938	13.933	-0.127	-0.127	0.000	0.000	0.000	0.000
353	A	368	ASN	0	0.017	0.001	12.726	0.001	0.001	0.000	0.000	0.000	0.000
354	A	369	ILE	0	0.024	0.010	13.131	-0.083	-0.083	0.000	0.000	0.000	0.000
355	A	370	LEU	0	0.016	0.010	15.614	-0.045	-0.045	0.000	0.000	0.000	0.000
356	A	371	ASP	-1	-0.890	-0.931	11.576	-0.100	-0.100	0.000	0.000	0.000	0.000
357	A	372	ALA	0	0.023	-0.006	11.418	-0.074	-0.074	0.000	0.000	0.000	0.000
358	A	373	ILE	0	-0.028	-0.002	12.362	-0.059	-0.059	0.000	0.000	0.000	0.000
359	A	374	LYS	1	0.827	0.896	14.708	0.112	0.112	0.000	0.000	0.000	0.000
360	A	375	GLU	-1	-0.821	-0.882	7.625	-1.341	-1.341	0.000	0.000	0.000	0.000
361	A	376	ARG	1	0.840	0.893	8.179	0.984	0.984	0.000	0.000	0.000	0.000
362	A	377	LYS	1	0.903	0.974	12.797	0.225	0.225	0.000	0.000	0.000	0.000
363	A	378	ASP	-1	-0.921	-0.949	12.591	-0.265	-0.265	0.000	0.000	0.000	0.000
364	A	379	ALA	0	-0.099	-0.037	10.851	0.000	0.000	0.000	0.000	0.000	0.000
365	A	380	ASN	0	-0.073	-0.042	12.960	0.023	0.023	0.000	0.000	0.000	0.000
366	A	381	THR	0	-0.088	-0.057	13.574	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	382	ASP	-1	-0.853	-0.930	15.778	-0.338	-0.338	0.000	0.000	0.000	0.000
368	A	383	ILE	0	-0.016	-0.007	13.974	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	384	PRO	0	-0.002	0.017	17.723	0.036	0.036	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.023	0.003	21.278	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	386	ASP	-1	-0.846	-0.938	22.583	-0.228	-0.228	0.000	0.000	0.000	0.000
372	A	387	GLU	-1	-0.920	-0.975	23.473	-0.172	-0.172	0.000	0.000	0.000	0.000
373	A	388	ASN	0	-0.023	-0.019	19.538	0.013	0.013	0.000	0.000	0.000	0.000
374	A	389	GLY	0	0.025	0.021	18.532	-0.042	-0.042	0.000	0.000	0.000	0.000
375	A	390	VAL	0	-0.002	-0.002	18.408	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	391	GLN	0	0.007	0.005	18.090	0.022	0.022	0.000	0.000	0.000	0.000
377	A	392	PHE	0	-0.025	0.003	10.722	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	393	ILE	0	0.059	0.020	14.539	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	394	LEU	0	0.002	0.006	15.938	0.027	0.027	0.000	0.000	0.000	0.000
380	A	395	SER	0	-0.021	-0.001	13.317	0.030	0.030	0.000	0.000	0.000	0.000
381	A	396	MET	0	-0.068	-0.024	9.745	-0.060	-0.060	0.000	0.000	0.000	0.000
382	A	397	GLN	0	0.043	0.002	12.751	0.091	0.091	0.000	0.000	0.000	0.000
383	A	398	THR	0	-0.018	-0.008	15.638	0.064	0.064	0.000	0.000	0.000	0.000
384	A	399	ALA	0	-0.044	-0.013	11.002	0.049	0.049	0.000	0.000	0.000	0.000
385	A	400	TYR	0	-0.040	-0.039	13.103	0.081	0.081	0.000	0.000	0.000	0.000
386	A	401	LEU	0	0.010	-0.001	14.220	0.044	0.044	0.000	0.000	0.000	0.000
387	A	402	ASN	0	-0.010	-0.019	15.643	0.022	0.022	0.000	0.000	0.000	0.000
388	A	403	GLU	-1	-0.816	-0.897	12.138	0.626	0.626	0.000	0.000	0.000	0.000
389	A	404	LEU	0	-0.006	0.003	15.426	0.014	0.014	0.000	0.000	0.000	0.000
390	A	405	GLN	0	-0.018	0.003	18.574	-0.018	-0.018	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.928	-0.951	16.649	0.226	0.226	0.000	0.000	0.000	0.000
392	A	407	SER	0	-0.141	-0.074	17.813	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	408	GLY	0	0.008	0.000	19.639	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	409	ALA	0	-0.042	-0.031	21.329	-0.013	-0.013	0.000	0.000	0.000	0.000
395	A	410	ILE	0	-0.064	-0.037	20.860	-0.020	-0.020	0.000	0.000	0.000	0.000
396	A	411	THR	0	0.024	0.007	23.750	0.014	0.014	0.000	0.000	0.000	0.000
397	A	412	ASN	0	-0.105	-0.064	26.087	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	413	PHE	0	-0.007	-0.003	19.256	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	414	ASP	-1	-0.750	-0.880	23.599	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	415	SER	0	-0.066	-0.047	20.132	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	416	THR	0	-0.097	-0.050	22.096	-0.021	-0.021	0.000	0.000	0.000	0.000
402	A	417	ALA	0	-0.064	-0.030	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	418	ASP	-1	-0.734	-0.847	24.816	0.021	0.021	0.000	0.000	0.000	0.000
404	A	419	ILE	0	-0.059	-0.021	20.023	0.005	0.005	0.000	0.000	0.000	0.000
405	A	420	THR	0	-0.016	-0.003	23.530	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	421	VAL	0	0.009	0.002	20.074	0.004	0.004	0.000	0.000	0.000	0.000
407	A	422	SER	0	-0.030	-0.013	23.449	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	423	LEU	0	0.068	0.024	24.880	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	424	ASN	0	-0.034	-0.013	27.145	0.017	0.017	0.000	0.000	0.000	0.000
410	A	425	ASN	0	-0.074	-0.042	28.796	0.007	0.007	0.000	0.000	0.000	0.000
411	A	426	ASN	0	-0.076	-0.038	31.067	0.006	0.006	0.000	0.000	0.000	0.000
412	A	427	VAL	0	-0.051	-0.036	28.295	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	428	ASP	-1	-0.761	-0.861	26.884	-0.113	-0.113	0.000	0.000	0.000	0.000
414	A	429	GLY	0	0.007	-0.011	24.104	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	430	PHE	0	-0.027	-0.009	20.026	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	ILE	0	0.001	0.018	23.626	0.013	0.013	0.000	0.000	0.000	0.000
417	A	432	VAL	0	-0.004	-0.012	20.350	-0.010	-0.010	0.000	0.000	0.000	0.000
418	A	433	ASN	0	0.013	0.026	23.699	0.015	0.015	0.000	0.000	0.000	0.000
419	A	434	GLN	0	0.025	-0.016	21.282	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	435	SER	0	-0.009	-0.005	25.438	0.005	0.005	0.000	0.000	0.000	0.000
421	A	436	ILE	0	0.001	0.009	22.757	0.004	0.004	0.000	0.000	0.000	0.000
422	A	437	GLU	-1	-0.783	-0.888	26.239	0.048	0.048	0.000	0.000	0.000	0.000
423	A	438	PRO	0	-0.046	-0.015	26.839	0.010	0.010	0.000	0.000	0.000	0.000
424	A	439	VAL	0	0.026	0.015	26.238	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.879	-0.919	28.678	0.090	0.090	0.000	0.000	0.000	0.000
426	A	441	SER	0	-0.066	-0.060	31.484	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	442	GLY	0	0.003	0.023	33.036	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	443	GLU	-1	-0.825	-0.889	33.272	0.025	0.025	0.000	0.000	0.000	0.000
429	A	444	LYS	1	0.844	0.922	27.579	-0.022	-0.022	0.000	0.000	0.000	0.000
430	A	445	PHE	0	-0.016	-0.020	29.546	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	446	TYR	0	-0.009	0.003	29.190	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	447	PHE	0	0.006	-0.018	25.710	0.003	0.003	0.000	0.000	0.000	0.000
433	A	448	THR	0	-0.054	-0.033	26.666	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	449	THR	0	-0.007	-0.011	22.423	0.006	0.006	0.000	0.000	0.000	0.000
435	A	450	GLU	-1	-0.812	-0.871	24.449	-0.084	-0.084	0.000	0.000	0.000	0.000
436	A	451	VAL	0	0.000	-0.018	19.532	0.010	0.010	0.000	0.000	0.000	0.000
437	A	452	LYS	1	0.858	0.904	22.833	0.063	0.063	0.000	0.000	0.000	0.000
438	A	453	LEU	0	-0.015	-0.010	20.138	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	454	GLU	-1	-0.914	-0.961	21.835	-0.164	-0.164	0.000	0.000	0.000	0.000
440	A	455	HIS	0	-0.029	0.000	20.421	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)