FMO DATABASE

FMODB ID: 6YK3Z

Calculation Name: 4LGC-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4LGC

Chain ID: A

ChEMBL ID:
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UniProt ID: P19409

Base Structure: X-ray

Registration Date: 2023-09-23

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	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6972458.004219
FMO2-HF: Nuclear repulsion	6811535.241403
FMO2-HF: Total energy	-160922.762816
FMO2-MP2: Total energy	-161376.885154

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:ARG)

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

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.
-154.775	-147.126	7.884	-5.312	-10.223	-0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.958

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	PHE	0	-0.033	-0.030	2.506	-24.651	-18.427	7.848	-4.787	-9.285	-0.052
4	A	19	PHE	0	-0.036	-0.026	4.301	6.227	6.295	-0.001	-0.021	-0.047	0.000
5	A	20	ASN	0	0.000	-0.004	7.389	5.402	5.402	0.000	0.000	0.000	0.000
6	A	21	LYS	1	0.847	0.911	7.575	16.945	16.945	0.000	0.000	0.000	0.000
7	A	22	PHE	0	-0.005	-0.009	9.347	1.373	1.373	0.000	0.000	0.000	0.000
8	A	23	ASN	0	-0.032	-0.028	5.639	4.079	4.079	0.000	0.000	0.000	0.000
9	A	24	LEU	0	-0.008	0.011	5.512	-4.841	-4.841	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.011	0.008	5.215	2.593	2.593	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.046	-0.040	3.184	-7.378	-6.337	0.040	-0.488	-0.593	-0.004
12	A	27	SER	0	-0.061	-0.032	4.726	-2.331	-2.192	-0.001	-0.005	-0.134	0.000
13	A	28	ASN	0	0.019	0.004	4.670	-1.969	-1.800	-0.001	-0.009	-0.159	0.000
14	A	29	PHE	0	-0.016	0.010	5.330	2.474	2.482	-0.001	-0.002	-0.005	0.000
15	A	30	VAL	0	0.011	0.022	8.322	-0.410	-0.410	0.000	0.000	0.000	0.000
16	A	31	THR	0	0.026	-0.010	10.884	1.144	1.144	0.000	0.000	0.000	0.000
17	A	32	PRO	0	0.017	-0.009	14.697	-0.362	-0.362	0.000	0.000	0.000	0.000
18	A	33	GLY	0	0.005	0.003	17.221	0.291	0.291	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.851	0.922	11.797	19.156	19.156	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.011	-0.003	11.559	-1.577	-1.577	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.034	-0.012	14.165	0.244	0.244	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.777	-0.868	14.816	-15.951	-15.951	0.000	0.000	0.000	0.000
23	A	38	TYR	0	0.074	0.054	7.998	0.751	0.751	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.027	-0.013	13.191	0.307	0.307	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.119	-0.074	15.838	0.979	0.979	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.884	-0.960	12.804	-17.978	-17.978	0.000	0.000	0.000	0.000
27	A	42	CYS	0	-0.087	-0.037	13.083	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.754	0.858	15.634	15.370	15.370	0.000	0.000	0.000	0.000
29	A	44	PRO	0	0.043	0.041	19.123	0.458	0.458	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.895	-0.972	21.352	-10.990	-10.990	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.049	-0.013	22.621	0.380	0.380	0.000	0.000	0.000	0.000
32	A	47	THR	0	-0.030	-0.028	24.572	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	48	ALA	0	0.002	0.022	23.567	-0.338	-0.338	0.000	0.000	0.000	0.000
34	A	49	VAL	0	0.004	-0.010	24.739	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	50	ILE	0	-0.032	-0.012	27.816	0.281	0.281	0.000	0.000	0.000	0.000
36	A	51	CYS	0	-0.041	-0.010	31.309	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	52	LEU	0	0.038	0.021	34.216	0.195	0.195	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.771	-0.890	37.699	-8.261	-8.261	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.880	0.913	39.994	7.023	7.023	0.000	0.000	0.000	0.000
40	A	55	GLU	-1	-0.942	-0.964	43.238	-6.381	-6.381	0.000	0.000	0.000	0.000
41	A	56	GLN	0	-0.027	-0.016	42.649	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	57	ASN	0	-0.010	0.011	40.149	0.083	0.083	0.000	0.000	0.000	0.000
43	A	58	CYS	0	-0.063	-0.022	36.241	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	59	SER	0	0.016	0.005	35.606	0.032	0.032	0.000	0.000	0.000	0.000
45	A	60	VAL	0	-0.011	-0.025	31.291	-0.162	-0.162	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.007	0.030	27.008	0.158	0.158	0.000	0.000	0.000	0.000
47	A	62	THR	0	0.033	0.017	25.233	-0.228	-0.228	0.000	0.000	0.000	0.000
48	A	63	TRP	0	0.037	0.016	20.043	-0.185	-0.185	0.000	0.000	0.000	0.000
49	A	64	HIS	0	0.070	0.028	21.934	-0.469	-0.469	0.000	0.000	0.000	0.000
50	A	65	GLN	0	0.002	0.017	22.822	0.040	0.040	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.020	0.013	23.221	0.164	0.164	0.000	0.000	0.000	0.000
52	A	67	HIS	0	0.049	0.045	18.590	0.201	0.201	0.000	0.000	0.000	0.000
53	A	68	VAL	0	0.016	0.000	22.269	0.194	0.194	0.000	0.000	0.000	0.000
54	A	69	TYR	0	0.026	-0.009	24.837	0.237	0.237	0.000	0.000	0.000	0.000
55	A	70	SER	0	0.033	-0.003	23.737	0.039	0.039	0.000	0.000	0.000	0.000
56	A	71	SER	0	-0.020	-0.001	22.412	-0.243	-0.243	0.000	0.000	0.000	0.000
57	A	72	GLN	0	0.004	0.012	24.710	0.032	0.032	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.014	0.006	28.355	0.231	0.231	0.000	0.000	0.000	0.000
59	A	74	ALA	0	0.013	0.009	25.481	0.168	0.168	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.049	-0.037	23.902	0.182	0.182	0.000	0.000	0.000	0.000
61	A	76	TYR	0	-0.007	0.012	28.836	0.273	0.273	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.008	-0.005	28.853	0.236	0.236	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.023	-0.007	25.681	0.123	0.123	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.874	-0.894	30.302	-8.415	-8.415	0.000	0.000	0.000	0.000
65	A	80	ASN	0	-0.059	-0.026	33.542	0.488	0.488	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.828	-0.919	33.014	-8.248	-8.248	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.047	-0.003	30.093	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.060	0.009	27.523	-0.277	-0.277	0.000	0.000	0.000	0.000
69	A	84	PRO	0	-0.012	-0.014	24.322	0.122	0.122	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.021	-0.001	26.808	0.311	0.311	0.000	0.000	0.000	0.000
71	A	86	SER	0	-0.019	0.005	29.601	0.426	0.426	0.000	0.000	0.000	0.000
72	A	87	ILE	0	-0.013	-0.014	29.765	-0.402	-0.402	0.000	0.000	0.000	0.000
73	A	88	VAL	0	-0.006	-0.003	30.833	0.331	0.331	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.023	0.019	32.249	-0.196	-0.196	0.000	0.000	0.000	0.000
75	A	90	THR	0	-0.055	-0.026	31.925	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	91	MET	0	-0.006	-0.012	34.455	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	92	PHE	0	0.056	0.032	33.727	0.169	0.169	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.031	-0.020	35.914	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	94	ASN	0	0.002	-0.016	33.511	-0.259	-0.259	0.000	0.000	0.000	0.000
80	A	95	SER	0	-0.027	-0.053	33.458	0.202	0.202	0.000	0.000	0.000	0.000
81	A	96	ILE	0	0.046	0.014	30.195	-0.315	-0.315	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.753	-0.835	30.379	-9.322	-9.322	0.000	0.000	0.000	0.000
83	A	98	HIS	0	-0.023	0.006	30.099	-0.402	-0.402	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.017	-0.008	25.622	-0.299	-0.299	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.005	0.005	26.524	-0.465	-0.465	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.031	0.016	27.265	-0.269	-0.269	0.000	0.000	0.000	0.000
87	A	102	VAL	0	-0.013	0.004	24.028	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	103	PHE	0	0.015	-0.005	19.602	-0.345	-0.345	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.001	0.006	23.464	-0.363	-0.363	0.000	0.000	0.000	0.000
90	A	105	ILE	0	0.005	-0.005	25.969	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	106	TRP	0	0.005	-0.019	21.073	-0.409	-0.409	0.000	0.000	0.000	0.000
92	A	107	LYS	1	0.786	0.877	20.188	13.040	13.040	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.003	0.014	22.472	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	109	GLY	0	-0.010	-0.015	22.893	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	110	ALA	0	-0.066	-0.015	23.939	0.001	0.001	0.000	0.000	0.000	0.000
96	A	111	CYS	0	-0.005	0.008	25.618	-0.408	-0.408	0.000	0.000	0.000	0.000
97	A	112	TYR	0	-0.029	-0.038	26.760	0.393	0.393	0.000	0.000	0.000	0.000
98	A	113	MET	0	0.049	0.015	28.450	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	114	PRO	0	-0.021	0.020	30.078	0.373	0.373	0.000	0.000	0.000	0.000
100	A	115	MET	0	-0.003	-0.012	32.989	0.130	0.130	0.000	0.000	0.000	0.000
101	A	116	SER	0	-0.004	0.002	36.522	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	117	TYR	0	0.042	0.020	38.850	0.206	0.206	0.000	0.000	0.000	0.000
103	A	118	LYS	1	0.847	0.912	40.351	7.222	7.222	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.031	0.029	41.107	0.110	0.110	0.000	0.000	0.000	0.000
105	A	120	ALA	0	0.012	0.007	43.182	0.122	0.122	0.000	0.000	0.000	0.000
106	A	121	GLU	-1	-0.799	-0.898	45.721	-6.660	-6.660	0.000	0.000	0.000	0.000
107	A	122	SER	0	-0.040	-0.024	47.346	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.813	-0.891	42.961	-7.219	-7.219	0.000	0.000	0.000	0.000
109	A	124	ILE	0	0.030	0.011	42.048	-0.176	-0.176	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.857	0.927	42.596	6.408	6.408	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.814	-0.916	43.086	-7.259	-7.259	0.000	0.000	0.000	0.000
112	A	127	ALA	0	0.015	-0.001	38.758	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	128	CYS	0	-0.071	-0.039	39.655	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.882	-0.951	41.341	-7.003	-7.003	0.000	0.000	0.000	0.000
115	A	130	THR	0	-0.079	-0.043	39.080	0.054	0.054	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.073	-0.047	34.761	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.065	-0.022	36.852	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	133	PRO	0	-0.033	0.000	35.756	-0.138	-0.138	0.000	0.000	0.000	0.000
119	A	134	ASN	0	0.073	0.028	34.370	0.021	0.021	0.000	0.000	0.000	0.000
120	A	135	ALA	0	0.003	0.003	34.732	0.194	0.194	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.014	-0.012	35.883	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	137	PHE	0	0.014	0.014	31.394	0.032	0.032	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.020	-0.008	36.374	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.822	-0.917	39.642	-7.732	-7.732	0.000	0.000	0.000	0.000
125	A	140	CYS	0	-0.088	-0.036	42.736	0.186	0.186	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.821	0.872	42.893	7.175	7.175	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.045	0.016	40.648	0.165	0.165	0.000	0.000	0.000	0.000
128	A	143	PRO	0	-0.017	-0.020	44.038	-0.063	-0.063	0.000	0.000	0.000	0.000
129	A	144	GLY	0	-0.018	-0.012	44.776	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.022	0.010	39.171	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.780	0.892	37.145	8.367	8.367	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.032	0.007	33.668	0.061	0.061	0.000	0.000	0.000	0.000
133	A	148	CYS	0	-0.001	0.020	39.066	-0.125	-0.125	0.000	0.000	0.000	0.000
134	A	149	LEU	0	-0.074	-0.009	36.128	0.184	0.184	0.000	0.000	0.000	0.000
135	A	150	SER	0	0.014	-0.036	38.703	-0.153	-0.153	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.007	-0.031	37.350	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.910	-0.957	37.375	-7.670	-7.670	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.709	-0.807	38.645	-7.527	-7.527	0.000	0.000	0.000	0.000
139	A	154	ILE	0	-0.047	-0.017	32.317	-0.136	-0.136	0.000	0.000	0.000	0.000
140	A	155	TYR	0	-0.059	-0.070	32.496	-0.333	-0.333	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.900	-0.946	35.544	-7.388	-7.388	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.008	0.003	35.305	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	158	MET	0	-0.082	-0.019	30.423	-0.210	-0.210	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.915	-0.950	32.576	-8.073	-8.073	0.000	0.000	0.000	0.000
145	A	160	GLY	0	-0.024	-0.015	34.478	0.034	0.034	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.708	0.831	30.122	8.757	8.757	0.000	0.000	0.000	0.000
147	A	162	SER	0	-0.006	-0.009	25.240	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.919	0.937	25.191	9.933	9.933	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.875	-0.931	21.081	-12.629	-12.629	0.000	0.000	0.000	0.000
150	A	165	MET	0	-0.067	-0.010	17.526	0.168	0.168	0.000	0.000	0.000	0.000
151	A	166	PRO	0	-0.001	-0.002	21.070	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	167	SER	0	-0.011	-0.004	19.188	-0.492	-0.492	0.000	0.000	0.000	0.000
153	A	168	ASP	-1	-0.788	-0.889	14.058	-18.839	-18.839	0.000	0.000	0.000	0.000
154	A	169	ARG	1	0.821	0.907	17.427	13.229	13.229	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.005	0.005	14.849	-0.237	-0.237	0.000	0.000	0.000	0.000
156	A	171	ALA	0	0.021	0.014	18.531	0.643	0.643	0.000	0.000	0.000	0.000
157	A	172	ASN	0	-0.026	-0.025	21.051	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	173	PRO	0	0.030	0.018	23.035	0.242	0.242	0.000	0.000	0.000	0.000
159	A	174	ASN	0	-0.010	-0.009	21.753	0.331	0.331	0.000	0.000	0.000	0.000
160	A	175	MET	0	-0.025	-0.006	23.769	0.351	0.351	0.000	0.000	0.000	0.000
161	A	176	ILE	0	0.016	0.009	26.752	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.023	-0.010	30.074	0.076	0.076	0.000	0.000	0.000	0.000
163	A	178	LEU	0	0.044	0.011	31.898	0.120	0.120	0.000	0.000	0.000	0.000
164	A	179	SER	0	-0.046	-0.022	35.146	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	180	GLY	0	0.086	0.045	37.134	0.179	0.179	0.000	0.000	0.000	0.000
166	A	181	GLY	0	-0.006	0.004	39.818	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	182	THR	0	-0.021	-0.014	42.376	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	183	SER	0	0.014	0.007	44.965	0.086	0.086	0.000	0.000	0.000	0.000
169	A	184	GLY	0	0.058	0.028	45.175	0.169	0.169	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.759	0.892	43.848	6.795	6.795	0.000	0.000	0.000	0.000
171	A	186	MET	0	-0.019	0.002	40.136	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.855	0.940	37.102	8.021	8.021	0.000	0.000	0.000	0.000
173	A	188	PHE	0	0.053	0.006	35.001	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	189	ILE	0	-0.026	-0.005	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	190	ARG	1	0.846	0.883	28.302	9.942	9.942	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.029	0.018	23.894	-0.417	-0.417	0.000	0.000	0.000	0.000
177	A	192	ASN	0	-0.043	-0.027	24.561	-0.150	-0.150	0.000	0.000	0.000	0.000
178	A	193	LEU	0	0.027	0.017	17.934	-0.367	-0.367	0.000	0.000	0.000	0.000
179	A	194	PRO	0	-0.015	-0.005	16.607	0.573	0.573	0.000	0.000	0.000	0.000
180	A	195	CYS	0	-0.045	-0.001	17.995	-0.560	-0.560	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.013	-0.014	14.747	-0.349	-0.349	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.059	-0.017	13.043	0.791	0.791	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.776	-0.866	8.153	-28.432	-28.432	0.000	0.000	0.000	0.000
184	A	199	ASP	-1	-0.756	-0.877	5.394	-41.352	-41.352	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.819	-0.909	6.579	-36.172	-36.172	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.026	-0.033	10.015	3.103	3.103	0.000	0.000	0.000	0.000
187	A	202	ILE	0	-0.019	-0.009	10.396	1.887	1.887	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.840	0.916	7.612	32.916	32.916	0.000	0.000	0.000	0.000
189	A	204	SER	0	0.000	0.001	13.353	1.799	1.799	0.000	0.000	0.000	0.000
190	A	205	TRP	0	0.024	-0.025	15.858	1.507	1.507	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.063	-0.020	16.270	0.977	0.977	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.035	-0.020	16.285	0.969	0.969	0.000	0.000	0.000	0.000
193	A	208	MET	0	-0.006	-0.004	18.756	1.061	1.061	0.000	0.000	0.000	0.000
194	A	209	SER	0	-0.024	-0.047	20.809	0.832	0.832	0.000	0.000	0.000	0.000
195	A	210	GLY	0	0.026	0.008	22.005	0.658	0.658	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.080	0.015	19.679	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.027	0.006	17.845	-0.839	-0.839	0.000	0.000	0.000	0.000
198	A	213	PHE	0	0.000	-0.007	11.677	0.908	0.908	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.813	-0.872	17.168	-15.562	-15.562	0.000	0.000	0.000	0.000
200	A	215	GLN	0	0.002	0.027	19.903	0.733	0.733	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.793	0.876	22.845	11.096	11.096	0.000	0.000	0.000	0.000
202	A	217	GLN	0	0.029	-0.002	23.787	0.277	0.277	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.030	-0.009	26.799	0.240	0.240	0.000	0.000	0.000	0.000
204	A	219	LEU	0	-0.016	0.003	28.143	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	220	VAL	0	-0.035	-0.032	30.759	0.347	0.347	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.021	0.008	33.140	0.238	0.238	0.000	0.000	0.000	0.000
207	A	222	PRO	0	-0.020	-0.004	33.228	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	223	LEU	0	0.056	0.018	28.691	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	224	PHE	0	0.007	0.012	30.376	-0.199	-0.199	0.000	0.000	0.000	0.000
210	A	225	HIS	0	-0.039	-0.013	31.976	0.279	0.279	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.102	0.042	28.082	-0.212	-0.212	0.000	0.000	0.000	0.000
212	A	227	ALA	0	0.006	0.028	26.741	-0.440	-0.440	0.000	0.000	0.000	0.000
213	A	228	PRO	0	0.041	-0.002	26.816	-0.359	-0.359	0.000	0.000	0.000	0.000
214	A	229	HIS	0	0.025	0.026	23.614	-0.256	-0.256	0.000	0.000	0.000	0.000
215	A	230	SER	0	0.028	0.001	22.820	-0.539	-0.539	0.000	0.000	0.000	0.000
216	A	231	ALA	0	-0.022	-0.012	22.543	-0.556	-0.556	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.001	0.001	23.467	-0.329	-0.329	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.020	0.002	21.407	-0.246	-0.246	0.000	0.000	0.000	0.000
219	A	234	ASN	0	0.047	0.021	18.544	-0.979	-0.979	0.000	0.000	0.000	0.000
220	A	235	GLY	0	0.015	0.001	18.224	-0.701	-0.701	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.037	-0.023	19.327	-0.392	-0.392	0.000	0.000	0.000	0.000
222	A	237	PHE	0	-0.006	0.008	11.922	-0.115	-0.115	0.000	0.000	0.000	0.000
223	A	238	MET	0	-0.038	-0.010	14.890	-1.071	-1.071	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.088	0.045	16.037	0.010	0.010	0.000	0.000	0.000	0.000
225	A	240	ASN	0	-0.029	-0.023	17.940	0.211	0.211	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.025	-0.024	21.110	0.106	0.106	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.020	0.000	24.302	0.250	0.250	0.000	0.000	0.000	0.000
228	A	243	VAL	0	-0.019	-0.012	26.539	0.308	0.308	0.000	0.000	0.000	0.000
229	A	244	LEU	0	0.018	0.006	29.466	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	245	THR	0	-0.012	-0.028	32.537	0.288	0.288	0.000	0.000	0.000	0.000
231	A	246	ARG	1	0.934	0.984	36.294	7.870	7.870	0.000	0.000	0.000	0.000
232	A	247	ASN	0	0.003	0.014	39.260	0.132	0.132	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.053	0.022	36.489	-0.121	-0.121	0.000	0.000	0.000	0.000
234	A	249	CYS	0	-0.003	0.010	40.277	0.061	0.061	0.000	0.000	0.000	0.000
235	A	250	PRO	0	0.035	0.002	40.941	-0.114	-0.114	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.082	0.039	41.251	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	252	ASN	0	-0.043	-0.027	40.125	0.035	0.035	0.000	0.000	0.000	0.000
238	A	253	ILE	0	0.021	0.010	36.078	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.023	0.020	37.241	-0.194	-0.194	0.000	0.000	0.000	0.000
240	A	255	ASN	0	0.009	-0.002	38.485	-0.122	-0.122	0.000	0.000	0.000	0.000
241	A	256	MET	0	-0.010	0.002	35.700	-0.118	-0.118	0.000	0.000	0.000	0.000
242	A	257	ILE	0	0.027	0.004	33.481	-0.217	-0.217	0.000	0.000	0.000	0.000
243	A	258	LYS	1	0.910	0.962	34.294	7.361	7.361	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.897	0.965	36.441	7.993	7.993	0.000	0.000	0.000	0.000
245	A	260	TYR	0	-0.007	-0.028	31.642	0.105	0.105	0.000	0.000	0.000	0.000
246	A	261	LYS	1	0.865	0.944	31.149	8.340	8.340	0.000	0.000	0.000	0.000
247	A	262	ILE	0	-0.005	0.018	29.153	-0.327	-0.327	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.779	-0.852	24.778	-11.914	-11.914	0.000	0.000	0.000	0.000
249	A	264	PHE	0	0.029	0.019	24.440	-0.102	-0.102	0.000	0.000	0.000	0.000
250	A	265	ILE	0	0.019	-0.004	26.723	0.293	0.293	0.000	0.000	0.000	0.000
251	A	266	GLN	0	0.044	0.030	26.269	0.122	0.122	0.000	0.000	0.000	0.000
252	A	267	MET	0	-0.038	-0.019	29.421	0.364	0.364	0.000	0.000	0.000	0.000
253	A	268	VAL	0	0.068	0.041	32.990	-0.076	-0.076	0.000	0.000	0.000	0.000
254	A	269	PRO	0	0.075	0.021	35.023	0.171	0.171	0.000	0.000	0.000	0.000
255	A	270	THR	0	-0.007	-0.012	37.700	0.162	0.162	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.032	-0.014	35.972	0.246	0.246	0.000	0.000	0.000	0.000
257	A	272	MET	0	0.059	0.043	35.208	0.124	0.124	0.000	0.000	0.000	0.000
258	A	273	ASN	0	-0.004	-0.002	38.595	0.322	0.322	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.938	0.971	41.973	7.504	7.504	0.000	0.000	0.000	0.000
260	A	275	LEU	0	0.006	-0.004	37.440	0.143	0.143	0.000	0.000	0.000	0.000
261	A	276	ALA	0	0.011	0.011	41.332	0.075	0.075	0.000	0.000	0.000	0.000
262	A	277	LYS	1	0.864	0.929	42.855	6.969	6.969	0.000	0.000	0.000	0.000
263	A	278	LEU	0	-0.058	-0.012	42.632	0.156	0.156	0.000	0.000	0.000	0.000
264	A	279	GLU	-1	-0.918	-0.967	46.495	-6.040	-6.040	0.000	0.000	0.000	0.000
265	A	280	GLY	0	-0.022	-0.014	48.061	-0.053	-0.053	0.000	0.000	0.000	0.000
266	A	281	VAL	0	-0.083	-0.019	42.776	-0.071	-0.071	0.000	0.000	0.000	0.000
267	A	282	GLY	0	0.050	0.020	43.144	0.096	0.096	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.830	0.888	37.463	8.128	8.128	0.000	0.000	0.000	0.000
269	A	284	GLU	-1	-0.891	-0.955	37.956	-7.823	-7.823	0.000	0.000	0.000	0.000
270	A	285	ASP	-1	-0.854	-0.912	38.441	-7.573	-7.573	0.000	0.000	0.000	0.000
271	A	286	PHE	0	0.013	-0.010	35.259	-0.133	-0.133	0.000	0.000	0.000	0.000
272	A	287	ALA	0	0.006	0.011	33.933	-0.319	-0.319	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.091	-0.055	31.221	-0.089	-0.089	0.000	0.000	0.000	0.000
274	A	289	LEU	0	-0.035	0.004	29.461	-0.390	-0.390	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.837	0.899	24.717	12.116	12.116	0.000	0.000	0.000	0.000
276	A	291	ALA	0	0.005	0.005	25.333	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.034	-0.011	27.289	0.163	0.163	0.000	0.000	0.000	0.000
278	A	293	CYS	0	-0.003	0.020	26.347	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	294	HIS	0	0.031	0.000	28.408	0.294	0.294	0.000	0.000	0.000	0.000
280	A	295	THR	0	0.029	-0.011	28.825	-0.205	-0.205	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.008	-0.004	31.377	0.256	0.256	0.000	0.000	0.000	0.000
282	A	297	GLY	0	-0.014	-0.013	33.637	0.285	0.285	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.040	0.030	35.738	-0.202	-0.202	0.000	0.000	0.000	0.000
284	A	299	CYS	0	-0.020	0.002	35.937	0.170	0.170	0.000	0.000	0.000	0.000
285	A	300	SER	0	0.005	0.009	37.884	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	301	PRO	0	0.091	0.021	39.921	-0.114	-0.114	0.000	0.000	0.000	0.000
287	A	302	TRP	0	-0.003	0.008	40.844	-0.116	-0.116	0.000	0.000	0.000	0.000
288	A	303	LEU	0	-0.023	-0.006	38.849	0.002	0.002	0.000	0.000	0.000	0.000
289	A	304	LYS	1	0.863	0.902	32.118	9.560	9.560	0.000	0.000	0.000	0.000
290	A	305	GLN	0	-0.038	-0.023	37.358	-0.238	-0.238	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.048	0.021	39.559	-0.045	-0.045	0.000	0.000	0.000	0.000
292	A	307	TRP	0	-0.036	-0.031	35.680	-0.086	-0.086	0.000	0.000	0.000	0.000
293	A	308	ILE	0	-0.005	0.010	34.339	-0.243	-0.243	0.000	0.000	0.000	0.000
294	A	309	ASP	-1	-0.850	-0.908	36.253	-7.938	-7.938	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.041	-0.011	38.099	0.040	0.040	0.000	0.000	0.000	0.000
296	A	311	LEU	0	-0.041	-0.015	32.659	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	312	GLY	0	0.010	0.012	33.534	-0.164	-0.164	0.000	0.000	0.000	0.000
298	A	313	PRO	0	0.013	0.003	32.563	-0.193	-0.193	0.000	0.000	0.000	0.000
299	A	314	GLU	-1	-0.885	-0.960	27.907	-10.385	-10.385	0.000	0.000	0.000	0.000
300	A	315	LYS	1	0.860	0.934	27.423	9.536	9.536	0.000	0.000	0.000	0.000
301	A	316	ILE	0	-0.035	-0.005	29.201	-0.073	-0.073	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.022	0.004	23.741	-0.300	-0.300	0.000	0.000	0.000	0.000
303	A	318	GLU	-1	-0.864	-0.922	28.017	-9.288	-9.288	0.000	0.000	0.000	0.000
304	A	319	MET	0	0.007	0.013	23.261	-0.358	-0.358	0.000	0.000	0.000	0.000
305	A	320	TYR	0	0.030	0.021	27.433	0.373	0.373	0.000	0.000	0.000	0.000
306	A	321	SER	0	0.009	0.009	27.852	-0.399	-0.399	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.036	-0.006	28.835	0.326	0.326	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.030	0.004	31.060	-0.191	-0.191	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.900	-0.961	32.526	-9.226	-9.226	0.000	0.000	0.000	0.000
310	A	325	CYS	0	-0.057	-0.009	27.207	-0.298	-0.298	0.000	0.000	0.000	0.000
311	A	326	ILE	0	0.033	0.019	27.658	-0.456	-0.456	0.000	0.000	0.000	0.000
312	A	327	GLY	0	0.012	-0.010	26.258	-0.230	-0.230	0.000	0.000	0.000	0.000
313	A	328	LEU	0	-0.030	-0.011	22.445	0.172	0.172	0.000	0.000	0.000	0.000
314	A	329	THR	0	0.007	0.005	25.020	-0.319	-0.319	0.000	0.000	0.000	0.000
315	A	330	CYS	0	-0.016	-0.009	23.719	-0.187	-0.187	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.015	0.006	26.263	0.055	0.055	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.860	0.930	25.288	11.901	11.901	0.000	0.000	0.000	0.000
318	A	333	GLY	0	0.038	0.006	28.435	0.329	0.329	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.775	-0.869	29.095	-10.646	-10.646	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.816	-0.870	26.928	-11.479	-11.479	0.000	0.000	0.000	0.000
321	A	336	TRP	0	0.044	0.022	30.855	0.348	0.348	0.000	0.000	0.000	0.000
322	A	337	VAL	0	-0.014	-0.017	33.666	0.252	0.252	0.000	0.000	0.000	0.000
323	A	338	LYS	1	0.799	0.889	30.347	10.423	10.423	0.000	0.000	0.000	0.000
324	A	339	HIS	1	0.805	0.914	32.366	9.513	9.513	0.000	0.000	0.000	0.000
325	A	340	PRO	0	0.039	0.031	35.445	-0.092	-0.092	0.000	0.000	0.000	0.000
326	A	341	GLY	0	0.003	-0.018	37.438	0.177	0.177	0.000	0.000	0.000	0.000
327	A	342	SER	0	-0.031	-0.003	32.821	-0.131	-0.131	0.000	0.000	0.000	0.000
328	A	343	ILE	0	-0.006	-0.014	31.717	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	344	GLY	0	-0.040	-0.011	28.802	-0.361	-0.361	0.000	0.000	0.000	0.000
330	A	345	ARG	1	0.896	0.951	24.652	12.282	12.282	0.000	0.000	0.000	0.000
331	A	346	PRO	0	0.019	-0.001	24.195	-0.178	-0.178	0.000	0.000	0.000	0.000
332	A	347	VAL	0	0.009	0.011	20.296	-0.328	-0.328	0.000	0.000	0.000	0.000
333	A	348	GLY	0	0.002	0.004	17.759	-0.287	-0.287	0.000	0.000	0.000	0.000
334	A	349	ASP	-1	-0.895	-0.943	15.889	-17.934	-17.934	0.000	0.000	0.000	0.000
335	A	350	SER	0	-0.063	-0.027	18.943	0.665	0.665	0.000	0.000	0.000	0.000
336	A	351	LYS	1	0.842	0.909	22.158	13.393	13.393	0.000	0.000	0.000	0.000
337	A	352	VAL	0	0.001	-0.006	25.521	0.048	0.048	0.000	0.000	0.000	0.000
338	A	353	SER	0	-0.050	-0.040	29.249	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.007	0.023	32.197	0.042	0.042	0.000	0.000	0.000	0.000
340	A	355	ARG	1	0.854	0.914	31.717	9.281	9.281	0.000	0.000	0.000	0.000
341	A	356	ASP	-1	-0.745	-0.876	38.294	-7.233	-7.233	0.000	0.000	0.000	0.000
342	A	357	GLU	-1	-0.940	-0.964	41.692	-6.655	-6.655	0.000	0.000	0.000	0.000
343	A	358	ASN	0	-0.128	-0.068	43.736	0.110	0.110	0.000	0.000	0.000	0.000
344	A	359	GLY	0	0.001	0.005	39.619	-0.075	-0.075	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.871	0.928	37.937	7.147	7.147	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.866	-0.892	32.782	-9.524	-9.524	0.000	0.000	0.000	0.000
347	A	362	VAL	0	-0.042	-0.009	36.932	0.190	0.190	0.000	0.000	0.000	0.000
348	A	363	ALA	0	-0.018	-0.009	37.150	-0.262	-0.262	0.000	0.000	0.000	0.000
349	A	364	PRO	0	-0.025	-0.031	35.542	0.003	0.003	0.000	0.000	0.000	0.000
350	A	365	PHE	0	-0.055	-0.043	37.843	0.178	0.178	0.000	0.000	0.000	0.000
351	A	366	GLU	-1	-0.890	-0.919	40.375	-7.192	-7.192	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.051	-0.034	40.036	-0.200	-0.200	0.000	0.000	0.000	0.000
353	A	368	GLY	0	0.015	0.004	40.336	0.168	0.168	0.000	0.000	0.000	0.000
354	A	369	GLU	-1	-0.843	-0.907	38.108	-8.048	-8.048	0.000	0.000	0.000	0.000
355	A	370	ILE	0	-0.020	-0.016	33.128	-0.213	-0.213	0.000	0.000	0.000	0.000
356	A	371	TYR	0	-0.056	-0.024	32.185	-0.163	-0.163	0.000	0.000	0.000	0.000
357	A	372	MET	0	-0.040	-0.032	26.697	-0.132	-0.132	0.000	0.000	0.000	0.000
358	A	373	THR	0	-0.032	0.000	23.955	0.028	0.028	0.000	0.000	0.000	0.000
359	A	374	ALA	0	0.044	0.023	24.561	-0.340	-0.340	0.000	0.000	0.000	0.000
360	A	375	PRO	0	0.027	0.020	19.853	-0.403	-0.403	0.000	0.000	0.000	0.000
361	A	376	ALA	0	0.032	-0.002	17.127	0.376	0.376	0.000	0.000	0.000	0.000
362	A	377	SER	0	0.030	0.009	19.150	0.312	0.312	0.000	0.000	0.000	0.000
363	A	378	TYR	0	-0.031	-0.026	20.496	0.342	0.342	0.000	0.000	0.000	0.000
364	A	379	LEU	0	-0.029	-0.006	21.158	0.555	0.555	0.000	0.000	0.000	0.000
365	A	380	VAL	0	-0.013	0.007	21.210	0.244	0.244	0.000	0.000	0.000	0.000
366	A	381	THR	0	-0.055	-0.035	24.307	0.020	0.020	0.000	0.000	0.000	0.000
367	A	382	GLU	-1	-0.773	-0.844	26.516	-9.953	-9.953	0.000	0.000	0.000	0.000
368	A	383	TYR	0	-0.005	-0.013	30.097	0.191	0.191	0.000	0.000	0.000	0.000
369	A	384	ILE	0	0.012	0.002	32.827	0.190	0.190	0.000	0.000	0.000	0.000
370	A	385	ASN	0	-0.052	-0.033	35.246	0.172	0.172	0.000	0.000	0.000	0.000
371	A	386	TRP	0	-0.016	-0.005	36.754	0.353	0.353	0.000	0.000	0.000	0.000
372	A	387	GLU	-1	-0.946	-0.969	36.612	-8.033	-8.033	0.000	0.000	0.000	0.000
373	A	388	PRO	0	-0.037	-0.022	32.608	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	389	LEU	0	0.006	0.016	33.495	0.146	0.146	0.000	0.000	0.000	0.000
375	A	390	GLU	-1	-0.843	-0.900	33.633	-8.601	-8.601	0.000	0.000	0.000	0.000
376	A	391	VAL	0	-0.076	-0.037	28.986	-0.200	-0.200	0.000	0.000	0.000	0.000
377	A	392	LYS	1	0.843	0.915	32.379	8.511	8.511	0.000	0.000	0.000	0.000
378	A	393	GLU	-1	-0.904	-0.966	30.259	-9.987	-9.987	0.000	0.000	0.000	0.000
379	A	394	GLY	0	-0.010	-0.013	26.679	0.019	0.019	0.000	0.000	0.000	0.000
380	A	395	GLY	0	-0.028	-0.012	25.965	-0.463	-0.463	0.000	0.000	0.000	0.000
381	A	396	PHE	0	-0.044	-0.024	27.224	-0.150	-0.150	0.000	0.000	0.000	0.000
382	A	397	ARG	1	0.958	0.979	26.907	11.101	11.101	0.000	0.000	0.000	0.000
383	A	398	SER	0	0.046	-0.011	31.955	-0.060	-0.060	0.000	0.000	0.000	0.000
384	A	399	VAL	0	-0.024	-0.015	34.827	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	400	GLY	0	0.054	0.042	37.601	0.210	0.210	0.000	0.000	0.000	0.000
386	A	401	ASP	-1	-0.914	-0.958	35.824	-8.517	-8.517	0.000	0.000	0.000	0.000
387	A	402	ILE	0	0.002	0.007	38.468	-0.102	-0.102	0.000	0.000	0.000	0.000
388	A	403	GLY	0	-0.009	-0.021	38.264	-0.038	-0.038	0.000	0.000	0.000	0.000
389	A	404	TYR	0	0.005	0.016	37.866	0.126	0.126	0.000	0.000	0.000	0.000
390	A	405	VAL	0	0.053	0.015	32.288	-0.243	-0.243	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.713	-0.824	33.774	-9.028	-9.028	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.914	-0.969	33.839	-8.500	-8.500	0.000	0.000	0.000	0.000
393	A	408	GLN	0	-0.109	-0.053	30.234	-0.140	-0.140	0.000	0.000	0.000	0.000
394	A	409	GLY	0	-0.005	-0.004	29.437	-0.429	-0.429	0.000	0.000	0.000	0.000
395	A	410	TYR	0	-0.139	-0.100	28.153	-0.259	-0.259	0.000	0.000	0.000	0.000
396	A	411	LEU	0	0.047	0.025	31.142	0.290	0.290	0.000	0.000	0.000	0.000
397	A	412	TYR	0	-0.063	-0.040	32.978	-0.035	-0.035	0.000	0.000	0.000	0.000
398	A	413	PHE	0	0.046	0.027	34.970	-0.023	-0.023	0.000	0.000	0.000	0.000
399	A	414	SER	0	-0.030	-0.027	38.835	0.058	0.058	0.000	0.000	0.000	0.000
400	A	415	ASP	-1	-0.941	-0.959	42.613	-7.116	-7.116	0.000	0.000	0.000	0.000

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