FMO DATABASE

FMODB ID: 2N9KR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6959752.767232
FMO2-HF: Nuclear repulsion	6798830.415228
FMO2-HF: Total energy	-160922.352005
FMO2-MP2: Total energy	-161376.070709

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.
-148.677	-141.3	4.832	-4.045	-8.163	-0.039

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 : 0.930 / q_NPA : 0.966

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	-0.048	-0.027	2.580	-16.764	-10.396	4.820	-3.740	-7.449	-0.037
4	A	19	PHE	0	-0.014	-0.026	4.070	6.037	6.125	0.001	-0.022	-0.066	0.000
5	A	20	ASN	0	-0.038	-0.029	7.201	5.443	5.443	0.000	0.000	0.000	0.000
6	A	21	LYS	1	0.879	0.932	7.517	16.656	16.656	0.000	0.000	0.000	0.000
7	A	22	PHE	0	0.008	-0.012	9.492	0.743	0.743	0.000	0.000	0.000	0.000
8	A	23	ASN	0	-0.037	-0.026	5.939	3.545	3.545	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.009	0.021	5.369	-4.068	-4.068	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.007	0.013	5.615	1.455	1.455	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.017	-0.032	3.407	-5.213	-4.626	0.013	-0.262	-0.338	-0.002
12	A	27	SER	0	-0.076	-0.032	4.636	-4.802	-4.612	-0.001	-0.010	-0.179	0.000
13	A	28	ASN	0	-0.002	-0.017	4.277	-0.370	-0.226	-0.001	-0.011	-0.131	0.000
14	A	29	PHE	0	-0.018	0.008	5.556	2.390	2.390	0.000	0.000	0.000	0.000
15	A	30	VAL	0	0.013	0.017	8.812	0.022	0.022	0.000	0.000	0.000	0.000
16	A	31	THR	0	0.015	-0.006	11.243	1.085	1.085	0.000	0.000	0.000	0.000
17	A	32	PRO	0	0.059	0.004	14.973	-0.467	-0.467	0.000	0.000	0.000	0.000
18	A	33	GLY	0	-0.005	-0.002	17.323	0.256	0.256	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.852	0.925	11.526	18.844	18.844	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.014	-0.005	11.705	-1.570	-1.570	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.041	-0.016	13.824	0.219	0.219	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.764	-0.866	14.447	-15.953	-15.953	0.000	0.000	0.000	0.000
23	A	38	TYR	0	0.076	0.038	8.117	0.507	0.507	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.031	-0.011	12.736	0.308	0.308	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.115	-0.066	15.216	0.849	0.849	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.892	-0.957	12.671	-17.408	-17.408	0.000	0.000	0.000	0.000
27	A	42	CYS	0	-0.088	-0.026	12.883	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.760	0.853	15.469	15.367	15.367	0.000	0.000	0.000	0.000
29	A	44	PRO	0	0.036	0.037	18.956	0.389	0.389	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.891	-0.971	21.180	-10.790	-10.790	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.060	-0.016	22.458	0.310	0.310	0.000	0.000	0.000	0.000
32	A	47	THR	0	-0.014	-0.023	24.437	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	48	ALA	0	0.003	0.016	23.398	-0.285	-0.285	0.000	0.000	0.000	0.000
34	A	49	VAL	0	0.007	-0.004	24.694	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	50	ILE	0	-0.040	-0.015	27.868	0.284	0.284	0.000	0.000	0.000	0.000
36	A	51	CYS	0	-0.043	-0.022	31.354	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	52	LEU	0	0.005	0.017	34.214	0.222	0.222	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.801	-0.926	37.778	-8.213	-8.213	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.851	0.889	40.145	7.010	7.010	0.000	0.000	0.000	0.000
40	A	55	GLU	-1	-0.952	-0.974	43.406	-6.367	-6.367	0.000	0.000	0.000	0.000
41	A	56	GLN	0	-0.005	0.006	42.798	0.010	0.010	0.000	0.000	0.000	0.000
42	A	57	ASN	0	-0.066	-0.019	39.854	0.060	0.060	0.000	0.000	0.000	0.000
43	A	58	CYS	0	0.010	0.018	36.092	-0.177	-0.177	0.000	0.000	0.000	0.000
44	A	59	SER	0	0.037	0.034	34.961	0.023	0.023	0.000	0.000	0.000	0.000
45	A	60	VAL	0	-0.024	-0.028	30.762	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.026	0.037	26.850	0.135	0.135	0.000	0.000	0.000	0.000
47	A	62	THR	0	0.033	0.014	25.041	-0.258	-0.258	0.000	0.000	0.000	0.000
48	A	63	TRP	0	0.032	0.006	19.874	-0.173	-0.173	0.000	0.000	0.000	0.000
49	A	64	HIS	0	0.077	0.033	21.749	-0.489	-0.489	0.000	0.000	0.000	0.000
50	A	65	GLN	0	-0.004	0.014	22.688	0.028	0.028	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.012	0.029	22.842	0.117	0.117	0.000	0.000	0.000	0.000
52	A	67	HIS	0	0.078	0.040	18.210	0.249	0.249	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.011	-0.008	21.938	0.145	0.145	0.000	0.000	0.000	0.000
54	A	69	TYR	0	0.028	-0.015	24.441	0.211	0.211	0.000	0.000	0.000	0.000
55	A	70	SER	0	0.026	0.006	23.426	0.027	0.027	0.000	0.000	0.000	0.000
56	A	71	SER	0	0.011	0.008	21.965	-0.201	-0.201	0.000	0.000	0.000	0.000
57	A	72	GLN	0	0.002	0.015	24.420	0.092	0.092	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.017	0.010	27.986	0.216	0.216	0.000	0.000	0.000	0.000
59	A	74	ALA	0	0.021	0.004	25.266	0.177	0.177	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.034	-0.026	24.027	0.166	0.166	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.000	0.011	28.688	0.287	0.287	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.018	-0.005	28.808	0.233	0.233	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.026	-0.014	25.517	0.101	0.101	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.859	-0.885	30.159	-8.374	-8.374	0.000	0.000	0.000	0.000
65	A	80	ASN	0	-0.091	-0.043	33.386	0.442	0.442	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.870	-0.943	33.015	-8.185	-8.185	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.034	-0.002	30.374	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.037	0.000	28.060	-0.264	-0.264	0.000	0.000	0.000	0.000
69	A	84	PRO	0	-0.017	-0.007	24.915	0.108	0.108	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.015	-0.002	27.381	0.291	0.291	0.000	0.000	0.000	0.000
71	A	86	SER	0	-0.040	-0.011	30.091	0.408	0.408	0.000	0.000	0.000	0.000
72	A	87	ILE	0	-0.012	-0.015	30.377	-0.349	-0.349	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.008	0.004	31.344	0.321	0.321	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.023	0.017	32.522	-0.232	-0.232	0.000	0.000	0.000	0.000
75	A	90	THR	0	-0.023	-0.010	32.150	0.016	0.016	0.000	0.000	0.000	0.000
76	A	91	MET	0	-0.012	-0.008	34.731	-0.046	-0.046	0.000	0.000	0.000	0.000
77	A	92	PHE	0	0.031	0.024	34.042	0.185	0.185	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.022	-0.016	36.171	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	94	ASN	0	-0.014	-0.027	33.648	-0.220	-0.220	0.000	0.000	0.000	0.000
80	A	95	SER	0	0.012	-0.017	33.357	0.120	0.120	0.000	0.000	0.000	0.000
81	A	96	ILE	0	0.073	0.015	29.635	-0.332	-0.332	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.768	-0.850	30.180	-9.213	-9.213	0.000	0.000	0.000	0.000
83	A	98	HIS	0	-0.035	0.003	30.489	-0.425	-0.425	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.029	-0.012	25.838	-0.286	-0.286	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.009	-0.003	26.638	-0.483	-0.483	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.035	0.017	27.195	-0.280	-0.280	0.000	0.000	0.000	0.000
87	A	102	VAL	0	-0.011	0.006	24.649	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	103	PHE	0	0.011	-0.007	19.683	-0.351	-0.351	0.000	0.000	0.000	0.000
89	A	104	ALA	0	-0.026	-0.007	23.483	-0.409	-0.409	0.000	0.000	0.000	0.000
90	A	105	ILE	0	-0.004	-0.014	26.022	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	106	TRP	0	-0.008	-0.023	21.591	-0.409	-0.409	0.000	0.000	0.000	0.000
92	A	107	LYS	1	0.785	0.883	19.793	13.010	13.010	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.016	0.003	22.400	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	109	GLY	0	-0.035	-0.024	23.167	0.211	0.211	0.000	0.000	0.000	0.000
95	A	110	ALA	0	-0.046	-0.007	24.163	0.075	0.075	0.000	0.000	0.000	0.000
96	A	111	CYS	0	0.013	0.012	25.793	-0.451	-0.451	0.000	0.000	0.000	0.000
97	A	112	TYR	0	-0.045	-0.030	27.045	0.394	0.394	0.000	0.000	0.000	0.000
98	A	113	MET	0	0.036	0.006	28.922	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	114	PRO	0	-0.019	0.012	30.429	0.378	0.378	0.000	0.000	0.000	0.000
100	A	115	MET	0	-0.005	-0.012	33.336	0.129	0.129	0.000	0.000	0.000	0.000
101	A	116	SER	0	-0.008	0.000	36.875	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	117	TYR	0	0.052	0.018	39.057	0.192	0.192	0.000	0.000	0.000	0.000
103	A	118	LYS	1	0.844	0.918	40.755	7.187	7.187	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.018	0.031	41.453	0.118	0.118	0.000	0.000	0.000	0.000
105	A	120	ALA	0	0.031	0.015	43.494	0.116	0.116	0.000	0.000	0.000	0.000
106	A	121	GLU	-1	-0.857	-0.947	45.997	-6.742	-6.742	0.000	0.000	0.000	0.000
107	A	122	SER	0	-0.093	-0.050	47.315	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.835	-0.919	43.285	-7.172	-7.172	0.000	0.000	0.000	0.000
109	A	124	ILE	0	0.057	0.025	42.468	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.933	0.984	43.225	6.343	6.343	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.793	-0.918	43.228	-7.216	-7.216	0.000	0.000	0.000	0.000
112	A	127	ALA	0	0.004	0.004	39.269	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	128	CYS	0	-0.081	-0.055	40.098	-0.213	-0.213	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.886	-0.939	41.750	-6.955	-6.955	0.000	0.000	0.000	0.000
115	A	130	THR	0	-0.085	-0.052	39.048	0.033	0.033	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.074	-0.050	34.952	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.061	-0.008	37.335	-0.121	-0.121	0.000	0.000	0.000	0.000
118	A	133	PRO	0	-0.047	-0.011	36.270	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	134	ASN	0	0.097	0.039	34.945	0.016	0.016	0.000	0.000	0.000	0.000
120	A	135	ALA	0	-0.009	0.003	35.160	0.145	0.145	0.000	0.000	0.000	0.000
121	A	136	ALA	0	0.002	-0.011	36.298	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	137	PHE	0	0.007	0.025	31.710	0.020	0.020	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.012	-0.017	36.782	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.847	-0.930	40.027	-7.666	-7.666	0.000	0.000	0.000	0.000
125	A	140	CYS	0	-0.056	-0.022	42.722	0.171	0.171	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.811	0.876	42.779	7.139	7.139	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.026	0.004	41.185	0.155	0.155	0.000	0.000	0.000	0.000
128	A	143	PRO	0	-0.040	-0.037	44.332	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.006	0.001	45.254	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.008	0.025	39.707	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.831	0.923	37.460	8.328	8.328	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.021	-0.003	33.566	0.091	0.091	0.000	0.000	0.000	0.000
133	A	148	CYS	0	-0.003	0.010	39.305	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	149	LEU	0	-0.048	0.001	35.523	0.180	0.180	0.000	0.000	0.000	0.000
135	A	150	SER	0	0.041	-0.015	38.449	-0.159	-0.159	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.029	-0.044	36.902	-0.182	-0.182	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.897	-0.956	37.040	-7.596	-7.596	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.736	-0.822	38.902	-7.417	-7.417	0.000	0.000	0.000	0.000
139	A	154	ILE	0	-0.061	-0.024	32.039	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	155	TYR	0	-0.060	-0.062	32.487	-0.322	-0.322	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.893	-0.941	35.475	-7.359	-7.359	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.021	-0.001	34.892	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	158	MET	0	-0.076	-0.029	30.085	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.941	-0.961	32.499	-7.961	-7.961	0.000	0.000	0.000	0.000
145	A	160	GLY	0	-0.014	-0.005	33.947	0.082	0.082	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.714	0.834	30.110	8.691	8.691	0.000	0.000	0.000	0.000
147	A	162	SER	0	0.031	0.006	25.397	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.904	0.926	25.247	9.762	9.762	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.898	-0.925	21.044	-12.714	-12.714	0.000	0.000	0.000	0.000
150	A	165	MET	0	-0.068	-0.013	17.185	0.008	0.008	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.006	0.002	20.705	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	167	SER	0	0.004	0.002	18.833	-0.336	-0.336	0.000	0.000	0.000	0.000
153	A	168	ASP	-1	-0.824	-0.914	14.063	-18.739	-18.739	0.000	0.000	0.000	0.000
154	A	169	ARG	1	0.858	0.934	17.292	13.378	13.378	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.006	-0.002	15.196	-0.139	-0.139	0.000	0.000	0.000	0.000
156	A	171	ALA	0	0.039	0.020	19.068	0.632	0.632	0.000	0.000	0.000	0.000
157	A	172	ASN	0	-0.038	0.001	20.868	0.086	0.086	0.000	0.000	0.000	0.000
158	A	173	PRO	0	0.038	0.011	23.088	0.220	0.220	0.000	0.000	0.000	0.000
159	A	174	ASN	0	-0.014	-0.015	22.067	0.370	0.370	0.000	0.000	0.000	0.000
160	A	175	MET	0	0.001	0.003	24.185	0.359	0.359	0.000	0.000	0.000	0.000
161	A	176	ILE	0	0.017	0.011	27.121	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.010	-0.007	30.084	0.123	0.123	0.000	0.000	0.000	0.000
163	A	178	LEU	0	0.027	0.006	32.088	0.104	0.104	0.000	0.000	0.000	0.000
164	A	179	SER	0	-0.037	-0.019	34.628	0.056	0.056	0.000	0.000	0.000	0.000
165	A	180	GLY	0	0.062	0.023	36.807	0.214	0.214	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.002	0.009	39.411	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	182	THR	0	-0.020	-0.013	42.084	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	183	SER	0	0.007	0.003	44.659	0.093	0.093	0.000	0.000	0.000	0.000
169	A	184	GLY	0	0.056	0.009	45.112	0.178	0.178	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.780	0.929	43.855	6.791	6.791	0.000	0.000	0.000	0.000
171	A	186	MET	0	-0.010	0.004	40.288	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.861	0.948	37.074	8.010	8.010	0.000	0.000	0.000	0.000
173	A	188	PHE	0	0.061	0.016	34.841	-0.129	-0.129	0.000	0.000	0.000	0.000
174	A	189	ILE	0	-0.024	-0.001	29.185	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	190	ARG	1	0.858	0.889	28.181	9.991	9.991	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.019	0.009	23.576	-0.492	-0.492	0.000	0.000	0.000	0.000
177	A	192	ASN	0	-0.038	-0.017	24.329	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	193	LEU	0	0.013	-0.006	18.099	-0.406	-0.406	0.000	0.000	0.000	0.000
179	A	194	PRO	0	-0.028	0.002	16.621	0.576	0.576	0.000	0.000	0.000	0.000
180	A	195	CYS	0	-0.013	0.012	18.123	-0.559	-0.559	0.000	0.000	0.000	0.000
181	A	196	GLY	0	-0.002	-0.023	15.079	-0.392	-0.392	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.057	-0.020	13.181	0.610	0.610	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.769	-0.862	8.078	-27.842	-27.842	0.000	0.000	0.000	0.000
184	A	199	ASP	-1	-0.742	-0.885	5.230	-41.260	-41.260	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.886	-0.935	6.698	-36.361	-36.361	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.028	-0.036	10.254	3.103	3.103	0.000	0.000	0.000	0.000
187	A	202	ILE	0	-0.004	-0.004	10.301	1.851	1.851	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.937	0.978	8.484	29.729	29.729	0.000	0.000	0.000	0.000
189	A	204	SER	0	-0.003	-0.002	13.419	1.910	1.910	0.000	0.000	0.000	0.000
190	A	205	TRP	0	0.053	-0.008	15.978	1.543	1.543	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.068	-0.024	16.256	1.065	1.065	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.062	-0.040	16.426	0.892	0.892	0.000	0.000	0.000	0.000
193	A	208	MET	0	-0.005	0.003	18.922	1.019	1.019	0.000	0.000	0.000	0.000
194	A	209	SER	0	-0.030	-0.053	20.835	0.829	0.829	0.000	0.000	0.000	0.000
195	A	210	GLY	0	0.025	0.011	21.949	0.658	0.658	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.085	0.017	19.670	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.020	0.013	17.941	-0.869	-0.869	0.000	0.000	0.000	0.000
198	A	213	PHE	0	-0.017	-0.028	11.582	0.523	0.523	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.826	-0.883	17.235	-15.368	-15.368	0.000	0.000	0.000	0.000
200	A	215	GLN	0	0.010	0.026	20.018	0.528	0.528	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.791	0.882	23.086	10.968	10.968	0.000	0.000	0.000	0.000
202	A	217	GLN	0	0.036	0.008	24.007	0.287	0.287	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.039	-0.012	26.836	0.234	0.234	0.000	0.000	0.000	0.000
204	A	219	LEU	0	-0.024	-0.008	28.083	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	220	VAL	0	-0.009	-0.023	30.793	0.319	0.319	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.017	0.015	32.629	0.242	0.242	0.000	0.000	0.000	0.000
207	A	222	PRO	0	-0.012	-0.010	33.262	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	223	LEU	0	0.052	0.009	28.778	-0.164	-0.164	0.000	0.000	0.000	0.000
209	A	224	PHE	0	0.035	0.025	30.704	-0.174	-0.174	0.000	0.000	0.000	0.000
210	A	225	HIS	0	-0.074	-0.029	32.523	0.190	0.190	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.109	0.043	28.720	-0.219	-0.219	0.000	0.000	0.000	0.000
212	A	227	ALA	0	-0.004	0.006	27.285	-0.395	-0.395	0.000	0.000	0.000	0.000
213	A	228	PRO	0	0.032	0.000	27.052	-0.345	-0.345	0.000	0.000	0.000	0.000
214	A	229	HIS	0	0.036	0.037	24.019	-0.246	-0.246	0.000	0.000	0.000	0.000
215	A	230	SER	0	0.034	0.006	23.006	-0.521	-0.521	0.000	0.000	0.000	0.000
216	A	231	ALA	0	-0.008	0.007	22.658	-0.561	-0.561	0.000	0.000	0.000	0.000
217	A	232	ALA	0	-0.008	0.002	23.425	-0.345	-0.345	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.021	-0.004	21.692	-0.243	-0.243	0.000	0.000	0.000	0.000
219	A	234	ASN	0	0.053	0.029	18.749	-1.042	-1.042	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.019	-0.025	18.498	-0.679	-0.679	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.036	-0.027	19.742	-0.301	-0.301	0.000	0.000	0.000	0.000
222	A	237	PHE	0	0.006	0.019	12.125	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	238	MET	0	-0.046	-0.014	14.958	-1.006	-1.006	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.049	0.027	16.197	0.067	0.067	0.000	0.000	0.000	0.000
225	A	240	ASN	0	-0.007	0.005	18.097	0.499	0.499	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.011	-0.017	21.219	0.048	0.048	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.018	0.000	24.541	0.159	0.159	0.000	0.000	0.000	0.000
228	A	243	VAL	0	-0.020	-0.012	26.721	0.288	0.288	0.000	0.000	0.000	0.000
229	A	244	LEU	0	0.012	0.004	29.672	0.026	0.026	0.000	0.000	0.000	0.000
230	A	245	THR	0	0.009	-0.006	32.695	0.299	0.299	0.000	0.000	0.000	0.000
231	A	246	ARG	1	0.950	0.986	36.303	7.855	7.855	0.000	0.000	0.000	0.000
232	A	247	ASN	0	0.025	0.014	39.213	0.099	0.099	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.040	0.013	36.784	-0.082	-0.082	0.000	0.000	0.000	0.000
234	A	249	CYS	0	-0.011	0.003	40.510	0.051	0.051	0.000	0.000	0.000	0.000
235	A	250	PRO	0	0.047	0.006	41.360	-0.103	-0.103	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.075	0.041	41.668	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	252	ASN	0	-0.031	-0.031	40.439	0.000	0.000	0.000	0.000	0.000	0.000
238	A	253	ILE	0	0.006	0.012	36.435	-0.146	-0.146	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.032	0.023	37.553	-0.206	-0.206	0.000	0.000	0.000	0.000
240	A	255	ASN	0	-0.008	-0.005	38.823	-0.093	-0.093	0.000	0.000	0.000	0.000
241	A	256	MET	0	-0.015	-0.002	35.892	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	257	ILE	0	0.033	0.011	33.788	-0.224	-0.224	0.000	0.000	0.000	0.000
243	A	258	LYS	1	0.905	0.960	34.329	7.320	7.320	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.905	0.957	35.968	7.823	7.823	0.000	0.000	0.000	0.000
245	A	260	TYR	0	0.011	-0.012	32.006	0.096	0.096	0.000	0.000	0.000	0.000
246	A	261	LYS	1	0.876	0.954	31.321	8.334	8.334	0.000	0.000	0.000	0.000
247	A	262	ILE	0	0.008	0.022	29.429	-0.354	-0.354	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.792	-0.875	25.326	-11.751	-11.751	0.000	0.000	0.000	0.000
249	A	264	PHE	0	0.038	0.022	24.237	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	265	ILE	0	0.012	-0.006	26.784	0.229	0.229	0.000	0.000	0.000	0.000
251	A	266	GLN	0	0.050	0.033	26.608	0.129	0.129	0.000	0.000	0.000	0.000
252	A	267	MET	0	-0.050	-0.027	29.626	0.378	0.378	0.000	0.000	0.000	0.000
253	A	268	VAL	0	0.048	0.033	33.267	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	269	PRO	0	0.091	0.021	35.468	0.147	0.147	0.000	0.000	0.000	0.000
255	A	270	THR	0	-0.004	-0.005	37.941	0.168	0.168	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.015	-0.011	36.043	0.225	0.225	0.000	0.000	0.000	0.000
257	A	272	MET	0	0.057	0.046	35.524	0.092	0.092	0.000	0.000	0.000	0.000
258	A	273	ASN	0	-0.009	-0.003	38.759	0.320	0.320	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.948	0.967	42.444	7.414	7.414	0.000	0.000	0.000	0.000
260	A	275	LEU	0	-0.011	-0.007	37.709	0.137	0.137	0.000	0.000	0.000	0.000
261	A	276	ALA	0	0.010	0.011	41.607	0.071	0.071	0.000	0.000	0.000	0.000
262	A	277	LYS	1	0.867	0.926	42.971	6.900	6.900	0.000	0.000	0.000	0.000
263	A	278	LEU	0	-0.062	-0.009	42.950	0.160	0.160	0.000	0.000	0.000	0.000
264	A	279	GLU	-1	-0.904	-0.958	46.688	-6.023	-6.023	0.000	0.000	0.000	0.000
265	A	280	GLY	0	-0.034	-0.017	48.205	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	281	VAL	0	-0.084	-0.025	42.720	-0.081	-0.081	0.000	0.000	0.000	0.000
267	A	282	GLY	0	0.067	0.023	42.827	0.097	0.097	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.825	0.885	37.288	8.115	8.115	0.000	0.000	0.000	0.000
269	A	284	GLU	-1	-0.900	-0.945	38.272	-7.651	-7.651	0.000	0.000	0.000	0.000
270	A	285	ASP	-1	-0.850	-0.910	38.668	-7.533	-7.533	0.000	0.000	0.000	0.000
271	A	286	PHE	0	-0.008	-0.025	35.301	-0.177	-0.177	0.000	0.000	0.000	0.000
272	A	287	ALA	0	0.013	0.015	34.073	-0.308	-0.308	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.100	-0.059	31.599	-0.088	-0.088	0.000	0.000	0.000	0.000
274	A	289	LEU	0	-0.029	0.003	29.751	-0.381	-0.381	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.845	0.913	24.591	12.023	12.023	0.000	0.000	0.000	0.000
276	A	291	ALA	0	0.014	0.010	25.406	-0.033	-0.033	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.021	0.000	27.365	0.104	0.104	0.000	0.000	0.000	0.000
278	A	293	CYS	0	-0.008	0.016	26.567	-0.092	-0.092	0.000	0.000	0.000	0.000
279	A	294	HIS	0	0.046	0.012	28.630	0.251	0.251	0.000	0.000	0.000	0.000
280	A	295	THR	0	0.015	-0.022	28.668	-0.184	-0.184	0.000	0.000	0.000	0.000
281	A	296	GLY	0	0.006	0.001	31.320	0.192	0.192	0.000	0.000	0.000	0.000
282	A	297	GLY	0	0.010	-0.006	33.552	0.262	0.262	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.018	0.017	36.129	-0.189	-0.189	0.000	0.000	0.000	0.000
284	A	299	CYS	0	0.005	0.002	36.504	0.127	0.127	0.000	0.000	0.000	0.000
285	A	300	SER	0	-0.014	0.006	38.463	-0.062	-0.062	0.000	0.000	0.000	0.000
286	A	301	PRO	0	0.118	0.028	40.191	-0.115	-0.115	0.000	0.000	0.000	0.000
287	A	302	TRP	0	-0.005	0.012	41.288	-0.090	-0.090	0.000	0.000	0.000	0.000
288	A	303	LEU	0	-0.027	-0.012	39.268	0.011	0.011	0.000	0.000	0.000	0.000
289	A	304	LYS	1	0.850	0.898	32.661	9.456	9.456	0.000	0.000	0.000	0.000
290	A	305	GLN	0	-0.018	-0.018	37.874	-0.237	-0.237	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.023	0.012	40.183	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	307	TRP	0	-0.036	-0.030	35.919	-0.093	-0.093	0.000	0.000	0.000	0.000
293	A	308	ILE	0	-0.006	0.007	34.630	-0.224	-0.224	0.000	0.000	0.000	0.000
294	A	309	ASP	-1	-0.847	-0.901	36.599	-7.833	-7.833	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.018	-0.006	38.199	0.018	0.018	0.000	0.000	0.000	0.000
296	A	311	LEU	0	-0.064	-0.028	32.671	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	312	GLY	0	-0.003	0.010	33.559	-0.180	-0.180	0.000	0.000	0.000	0.000
298	A	313	PRO	0	0.026	0.006	32.899	-0.179	-0.179	0.000	0.000	0.000	0.000
299	A	314	GLU	-1	-0.920	-0.968	27.968	-10.247	-10.247	0.000	0.000	0.000	0.000
300	A	315	LYS	1	0.859	0.917	27.749	9.594	9.594	0.000	0.000	0.000	0.000
301	A	316	ILE	0	-0.019	0.008	29.393	-0.054	-0.054	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.033	0.012	23.569	-0.220	-0.220	0.000	0.000	0.000	0.000
303	A	318	GLU	-1	-0.858	-0.910	27.966	-9.325	-9.325	0.000	0.000	0.000	0.000
304	A	319	MET	0	0.003	0.013	23.497	-0.368	-0.368	0.000	0.000	0.000	0.000
305	A	320	TYR	0	0.021	0.020	27.611	0.435	0.435	0.000	0.000	0.000	0.000
306	A	321	SER	0	0.012	0.018	28.011	-0.436	-0.436	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.019	-0.002	29.078	0.304	0.304	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.015	-0.006	31.168	-0.181	-0.181	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.904	-0.964	32.616	-9.142	-9.142	0.000	0.000	0.000	0.000
310	A	325	CYS	0	-0.059	-0.010	27.146	-0.136	-0.136	0.000	0.000	0.000	0.000
311	A	326	ILE	0	0.036	0.025	27.583	-0.440	-0.440	0.000	0.000	0.000	0.000
312	A	327	GLY	0	0.015	-0.007	26.280	-0.269	-0.269	0.000	0.000	0.000	0.000
313	A	328	LEU	0	-0.029	-0.012	22.415	0.181	0.181	0.000	0.000	0.000	0.000
314	A	329	THR	0	0.015	0.000	25.315	-0.285	-0.285	0.000	0.000	0.000	0.000
315	A	330	CYS	0	-0.018	-0.015	23.919	-0.244	-0.244	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.010	0.010	26.460	0.044	0.044	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.835	0.920	24.959	12.048	12.048	0.000	0.000	0.000	0.000
318	A	333	GLY	0	0.050	0.009	28.518	0.289	0.289	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.794	-0.879	28.882	-10.671	-10.671	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.798	-0.873	27.349	-11.432	-11.432	0.000	0.000	0.000	0.000
321	A	336	TRP	0	0.038	0.008	31.269	0.378	0.378	0.000	0.000	0.000	0.000
322	A	337	VAL	0	-0.017	-0.016	33.938	0.269	0.269	0.000	0.000	0.000	0.000
323	A	338	LYS	1	0.805	0.906	30.938	10.312	10.312	0.000	0.000	0.000	0.000
324	A	339	HIS	1	0.795	0.910	32.396	9.568	9.568	0.000	0.000	0.000	0.000
325	A	340	PRO	0	0.052	0.037	35.891	-0.103	-0.103	0.000	0.000	0.000	0.000
326	A	341	GLY	0	-0.005	-0.024	37.896	0.152	0.152	0.000	0.000	0.000	0.000
327	A	342	SER	0	-0.030	0.003	33.184	-0.152	-0.152	0.000	0.000	0.000	0.000
328	A	343	ILE	0	0.000	-0.011	31.665	-0.055	-0.055	0.000	0.000	0.000	0.000
329	A	344	GLY	0	-0.032	-0.003	28.993	-0.362	-0.362	0.000	0.000	0.000	0.000
330	A	345	ARG	1	0.886	0.946	25.400	12.131	12.131	0.000	0.000	0.000	0.000
331	A	346	PRO	0	0.021	0.002	24.737	-0.208	-0.208	0.000	0.000	0.000	0.000
332	A	347	VAL	0	0.016	0.006	20.715	-0.309	-0.309	0.000	0.000	0.000	0.000
333	A	348	GLY	0	-0.016	-0.007	18.108	-0.108	-0.108	0.000	0.000	0.000	0.000
334	A	349	ASP	-1	-0.886	-0.940	16.196	-17.833	-17.833	0.000	0.000	0.000	0.000
335	A	350	SER	0	-0.080	-0.036	19.370	0.559	0.559	0.000	0.000	0.000	0.000
336	A	351	LYS	1	0.873	0.930	22.270	13.293	13.293	0.000	0.000	0.000	0.000
337	A	352	VAL	0	0.011	0.000	25.869	0.040	0.040	0.000	0.000	0.000	0.000
338	A	353	SER	0	-0.071	-0.058	29.493	0.028	0.028	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.010	0.020	32.382	0.034	0.034	0.000	0.000	0.000	0.000
340	A	355	ARG	1	0.862	0.917	31.651	9.328	9.328	0.000	0.000	0.000	0.000
341	A	356	ASP	-1	-0.733	-0.860	38.286	-7.268	-7.268	0.000	0.000	0.000	0.000
342	A	357	GLU	-1	-0.951	-0.975	41.591	-6.679	-6.679	0.000	0.000	0.000	0.000
343	A	358	ASN	0	-0.127	-0.066	43.375	0.159	0.159	0.000	0.000	0.000	0.000
344	A	359	GLY	0	-0.013	-0.003	39.210	-0.073	-0.073	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.885	0.931	37.928	7.214	7.214	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.875	-0.891	32.763	-9.527	-9.527	0.000	0.000	0.000	0.000
347	A	362	VAL	0	-0.038	-0.007	37.006	0.148	0.148	0.000	0.000	0.000	0.000
348	A	363	ALA	0	-0.024	-0.009	37.410	-0.251	-0.251	0.000	0.000	0.000	0.000
349	A	364	PRO	0	-0.002	-0.021	35.897	0.022	0.022	0.000	0.000	0.000	0.000
350	A	365	PHE	0	-0.067	-0.049	38.157	0.169	0.169	0.000	0.000	0.000	0.000
351	A	366	GLU	-1	-0.902	-0.926	40.597	-7.175	-7.175	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.052	-0.034	40.290	-0.195	-0.195	0.000	0.000	0.000	0.000
353	A	368	GLY	0	0.029	0.011	40.506	0.144	0.144	0.000	0.000	0.000	0.000
354	A	369	GLU	-1	-0.853	-0.922	38.353	-7.972	-7.972	0.000	0.000	0.000	0.000
355	A	370	ILE	0	-0.040	-0.018	33.172	-0.222	-0.222	0.000	0.000	0.000	0.000
356	A	371	TYR	0	-0.045	-0.009	32.309	-0.154	-0.154	0.000	0.000	0.000	0.000
357	A	372	MET	0	-0.033	-0.028	27.066	-0.100	-0.100	0.000	0.000	0.000	0.000
358	A	373	THR	0	0.024	0.030	23.707	0.055	0.055	0.000	0.000	0.000	0.000
359	A	374	ALA	0	-0.006	-0.009	24.255	-0.034	-0.034	0.000	0.000	0.000	0.000
360	A	375	PRO	0	0.016	0.013	19.734	-0.454	-0.454	0.000	0.000	0.000	0.000
361	A	376	ALA	0	0.050	0.006	16.932	0.403	0.403	0.000	0.000	0.000	0.000
362	A	377	SER	0	0.016	0.002	18.881	0.518	0.518	0.000	0.000	0.000	0.000
363	A	378	TYR	0	-0.036	-0.042	20.250	0.317	0.317	0.000	0.000	0.000	0.000
364	A	379	LEU	0	-0.014	0.011	20.800	0.577	0.577	0.000	0.000	0.000	0.000
365	A	380	VAL	0	-0.022	0.001	20.823	0.331	0.331	0.000	0.000	0.000	0.000
366	A	381	THR	0	-0.061	-0.033	23.968	0.038	0.038	0.000	0.000	0.000	0.000
367	A	382	GLU	-1	-0.770	-0.839	26.417	-9.910	-9.910	0.000	0.000	0.000	0.000
368	A	383	TYR	0	0.004	-0.007	29.957	0.159	0.159	0.000	0.000	0.000	0.000
369	A	384	ILE	0	0.011	-0.011	32.867	0.119	0.119	0.000	0.000	0.000	0.000
370	A	385	ASN	0	-0.049	-0.030	35.088	0.163	0.163	0.000	0.000	0.000	0.000
371	A	386	TRP	0	-0.028	-0.008	36.302	0.337	0.337	0.000	0.000	0.000	0.000
372	A	387	GLU	-1	-0.947	-0.969	36.077	-8.069	-8.069	0.000	0.000	0.000	0.000
373	A	388	PRO	0	-0.024	-0.018	32.396	-0.042	-0.042	0.000	0.000	0.000	0.000
374	A	389	LEU	0	0.023	0.023	33.076	0.186	0.186	0.000	0.000	0.000	0.000
375	A	390	GLU	-1	-0.834	-0.898	33.709	-8.502	-8.502	0.000	0.000	0.000	0.000
376	A	391	VAL	0	-0.065	-0.030	28.694	-0.209	-0.209	0.000	0.000	0.000	0.000
377	A	392	LYS	1	0.846	0.909	32.107	8.496	8.496	0.000	0.000	0.000	0.000
378	A	393	GLU	-1	-0.904	-0.961	30.042	-10.054	-10.054	0.000	0.000	0.000	0.000
379	A	394	GLY	0	-0.008	-0.009	26.571	0.051	0.051	0.000	0.000	0.000	0.000
380	A	395	GLY	0	-0.038	-0.021	25.845	-0.463	-0.463	0.000	0.000	0.000	0.000
381	A	396	PHE	0	-0.054	-0.031	27.134	-0.184	-0.184	0.000	0.000	0.000	0.000
382	A	397	ARG	1	0.970	0.986	26.621	11.158	11.158	0.000	0.000	0.000	0.000
383	A	398	SER	0	0.049	-0.001	32.033	-0.054	-0.054	0.000	0.000	0.000	0.000
384	A	399	VAL	0	-0.027	-0.015	34.777	0.018	0.018	0.000	0.000	0.000	0.000
385	A	400	GLY	0	0.035	0.029	37.226	0.202	0.202	0.000	0.000	0.000	0.000
386	A	401	ASP	-1	-0.952	-0.972	35.899	-8.502	-8.502	0.000	0.000	0.000	0.000
387	A	402	ILE	0	0.025	0.007	38.878	-0.054	-0.054	0.000	0.000	0.000	0.000
388	A	403	GLY	0	0.004	-0.011	38.433	-0.028	-0.028	0.000	0.000	0.000	0.000
389	A	404	TYR	0	-0.005	0.011	37.792	0.132	0.132	0.000	0.000	0.000	0.000
390	A	405	VAL	0	0.072	0.022	32.404	-0.201	-0.201	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.727	-0.821	34.103	-9.030	-9.030	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.910	-0.971	34.421	-8.440	-8.440	0.000	0.000	0.000	0.000
393	A	408	GLN	0	-0.092	-0.045	30.873	-0.148	-0.148	0.000	0.000	0.000	0.000
394	A	409	GLY	0	-0.002	-0.001	29.892	-0.440	-0.440	0.000	0.000	0.000	0.000
395	A	410	TYR	0	-0.148	-0.102	28.519	-0.286	-0.286	0.000	0.000	0.000	0.000
396	A	411	LEU	0	0.056	0.034	31.408	0.283	0.283	0.000	0.000	0.000	0.000
397	A	412	TYR	0	-0.074	-0.053	33.336	-0.027	-0.027	0.000	0.000	0.000	0.000
398	A	413	PHE	0	-0.001	-0.002	34.782	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	414	SER	0	0.018	-0.002	38.902	0.032	0.032	0.000	0.000	0.000	0.000
400	A	415	ASP	-1	-0.975	-0.974	42.563	-7.066	-7.066	0.000	0.000	0.000	0.000

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