FMO DATABASE

FMODB ID: 76QJK

Calculation Name: 4LGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LGC

Chain ID: A

ChEMBL ID:

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6956136.27697
FMO2-HF: Nuclear repulsion	6795215.160677
FMO2-HF: Total energy	-160921.116293
FMO2-MP2: Total energy	-161374.74435

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.
-149.081	-141.736	3.399	-3.898	-6.846	-0.035

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 : 0.933 / 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	-0.037	-0.027	2.658	-16.289	-9.910	3.389	-3.605	-6.162	-0.033
4	A	19	PHE	0	-0.012	-0.026	4.307	5.811	5.882	-0.001	-0.015	-0.055	0.000
5	A	20	ASN	0	-0.035	-0.027	7.491	4.938	4.938	0.000	0.000	0.000	0.000
6	A	21	LYS	1	0.883	0.947	7.902	16.792	16.792	0.000	0.000	0.000	0.000
7	A	22	PHE	0	-0.018	-0.023	9.663	0.775	0.775	0.000	0.000	0.000	0.000
8	A	23	ASN	0	-0.038	-0.013	6.172	2.869	2.869	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.018	0.022	5.401	-3.961	-3.961	0.000	0.000	0.000	0.000
10	A	25	GLY	0	-0.012	0.008	5.626	1.497	1.497	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.018	-0.027	3.397	-5.047	-4.468	0.013	-0.262	-0.330	-0.002
12	A	27	SER	0	-0.068	-0.032	4.791	-3.570	-3.381	-0.001	-0.007	-0.182	0.000
13	A	28	ASN	0	0.003	-0.013	4.126	-0.385	-0.258	-0.001	-0.009	-0.117	0.000
14	A	29	PHE	0	-0.015	0.003	5.675	2.584	2.584	0.000	0.000	0.000	0.000
15	A	30	VAL	0	-0.001	0.014	9.075	0.055	0.055	0.000	0.000	0.000	0.000
16	A	31	THR	0	0.019	-0.013	11.578	0.953	0.953	0.000	0.000	0.000	0.000
17	A	32	PRO	0	0.030	-0.009	14.973	-0.434	-0.434	0.000	0.000	0.000	0.000
18	A	33	GLY	0	0.004	0.003	17.331	0.253	0.253	0.000	0.000	0.000	0.000
19	A	34	LYS	1	0.856	0.936	11.482	18.963	18.963	0.000	0.000	0.000	0.000
20	A	35	GLN	0	0.030	-0.005	11.699	-1.457	-1.457	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.061	-0.017	13.836	0.231	0.231	0.000	0.000	0.000	0.000
22	A	37	GLU	-1	-0.786	-0.888	14.070	-16.259	-16.259	0.000	0.000	0.000	0.000
23	A	38	TYR	0	0.074	0.032	8.459	0.272	0.272	0.000	0.000	0.000	0.000
24	A	39	VAL	0	-0.021	-0.007	12.761	0.287	0.287	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.119	-0.066	15.247	0.827	0.827	0.000	0.000	0.000	0.000
26	A	41	GLU	-1	-0.901	-0.959	12.977	-17.030	-17.030	0.000	0.000	0.000	0.000
27	A	42	CYS	0	-0.091	-0.028	12.836	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	43	LYS	1	0.848	0.932	15.510	15.235	15.235	0.000	0.000	0.000	0.000
29	A	44	PRO	0	0.036	0.037	18.974	0.387	0.387	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.894	-0.969	21.217	-10.683	-10.683	0.000	0.000	0.000	0.000
31	A	46	SER	0	-0.064	-0.023	22.734	0.213	0.213	0.000	0.000	0.000	0.000
32	A	47	THR	0	-0.006	-0.019	24.477	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	48	ALA	0	0.002	0.021	23.430	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	49	VAL	0	0.004	0.002	24.725	-0.134	-0.134	0.000	0.000	0.000	0.000
35	A	50	ILE	0	-0.032	-0.014	27.896	0.262	0.262	0.000	0.000	0.000	0.000
36	A	51	CYS	0	-0.031	-0.008	31.384	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	52	LEU	0	0.011	0.011	34.241	0.231	0.231	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.831	-0.944	37.808	-8.156	-8.156	0.000	0.000	0.000	0.000
39	A	54	LYS	1	0.836	0.881	40.169	6.995	6.995	0.000	0.000	0.000	0.000
40	A	55	GLU	-1	-0.947	-0.972	43.456	-6.346	-6.346	0.000	0.000	0.000	0.000
41	A	56	GLN	0	-0.016	-0.003	42.940	0.004	0.004	0.000	0.000	0.000	0.000
42	A	57	ASN	0	-0.047	-0.004	39.859	0.055	0.055	0.000	0.000	0.000	0.000
43	A	58	CYS	0	0.022	0.023	36.475	-0.200	-0.200	0.000	0.000	0.000	0.000
44	A	59	SER	0	0.039	0.033	34.803	0.047	0.047	0.000	0.000	0.000	0.000
45	A	60	VAL	0	-0.036	-0.030	30.732	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	61	ILE	0	0.030	0.034	26.952	0.126	0.126	0.000	0.000	0.000	0.000
47	A	62	THR	0	0.038	0.023	25.165	-0.268	-0.268	0.000	0.000	0.000	0.000
48	A	63	TRP	0	0.059	0.018	19.809	-0.158	-0.158	0.000	0.000	0.000	0.000
49	A	64	HIS	0	0.073	0.030	21.774	-0.475	-0.475	0.000	0.000	0.000	0.000
50	A	65	GLN	0	-0.010	0.003	22.716	0.052	0.052	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.002	0.028	22.741	0.115	0.115	0.000	0.000	0.000	0.000
52	A	67	HIS	0	0.084	0.037	18.350	0.114	0.114	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.014	-0.008	21.956	0.124	0.124	0.000	0.000	0.000	0.000
54	A	69	TYR	0	0.039	-0.009	24.457	0.199	0.199	0.000	0.000	0.000	0.000
55	A	70	SER	0	0.019	0.003	23.440	0.001	0.001	0.000	0.000	0.000	0.000
56	A	71	SER	0	0.008	0.013	21.714	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	72	GLN	0	-0.037	-0.013	24.425	0.143	0.143	0.000	0.000	0.000	0.000
58	A	73	LEU	0	0.017	0.011	27.992	0.206	0.206	0.000	0.000	0.000	0.000
59	A	74	ALA	0	0.026	0.003	25.284	0.172	0.172	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.034	-0.020	24.192	0.161	0.161	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.015	0.017	28.685	0.294	0.294	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.029	-0.008	28.782	0.234	0.234	0.000	0.000	0.000	0.000
63	A	78	ILE	0	-0.023	-0.010	25.557	0.098	0.098	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.889	-0.922	30.148	-8.287	-8.287	0.000	0.000	0.000	0.000
65	A	80	ASN	0	-0.113	-0.059	33.376	0.456	0.456	0.000	0.000	0.000	0.000
66	A	81	GLU	-1	-0.937	-0.978	33.010	-8.238	-8.238	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.044	-0.007	30.480	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.034	-0.006	28.328	-0.258	-0.258	0.000	0.000	0.000	0.000
69	A	84	PRO	0	-0.009	0.001	25.331	0.051	0.051	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.017	-0.008	27.438	0.295	0.295	0.000	0.000	0.000	0.000
71	A	86	SER	0	-0.032	-0.006	30.163	0.390	0.390	0.000	0.000	0.000	0.000
72	A	87	ILE	0	-0.012	-0.011	30.446	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	88	VAL	0	0.009	0.001	31.593	0.323	0.323	0.000	0.000	0.000	0.000
74	A	89	LEU	0	0.022	0.016	32.807	-0.232	-0.232	0.000	0.000	0.000	0.000
75	A	90	THR	0	-0.025	-0.011	32.319	0.019	0.019	0.000	0.000	0.000	0.000
76	A	91	MET	0	-0.011	-0.008	35.062	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	92	PHE	0	0.046	0.031	34.016	0.196	0.196	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.023	-0.021	36.376	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	94	ASN	0	-0.009	-0.028	33.879	-0.208	-0.208	0.000	0.000	0.000	0.000
80	A	95	SER	0	0.035	0.028	33.356	0.148	0.148	0.000	0.000	0.000	0.000
81	A	96	ILE	0	0.083	0.019	29.540	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	97	GLU	-1	-0.797	-0.872	30.197	-9.145	-9.145	0.000	0.000	0.000	0.000
83	A	98	HIS	0	-0.036	0.017	30.391	-0.424	-0.424	0.000	0.000	0.000	0.000
84	A	99	ILE	0	-0.026	-0.010	25.801	-0.285	-0.285	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.012	-0.003	26.649	-0.492	-0.492	0.000	0.000	0.000	0.000
86	A	101	ALA	0	0.029	0.014	27.203	-0.279	-0.279	0.000	0.000	0.000	0.000
87	A	102	VAL	0	-0.009	0.003	24.904	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	103	PHE	0	0.011	-0.007	19.897	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	104	ALA	0	-0.018	-0.006	23.484	-0.406	-0.406	0.000	0.000	0.000	0.000
90	A	105	ILE	0	-0.009	-0.012	26.019	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	106	TRP	0	-0.014	-0.028	21.869	-0.426	-0.426	0.000	0.000	0.000	0.000
92	A	107	LYS	1	0.805	0.891	19.921	12.834	12.834	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.018	0.002	22.393	-0.106	-0.106	0.000	0.000	0.000	0.000
94	A	109	GLY	0	-0.036	-0.020	23.488	0.205	0.205	0.000	0.000	0.000	0.000
95	A	110	ALA	0	-0.040	-0.003	24.507	0.076	0.076	0.000	0.000	0.000	0.000
96	A	111	CYS	0	-0.013	-0.002	26.026	-0.419	-0.419	0.000	0.000	0.000	0.000
97	A	112	TYR	0	-0.030	-0.038	27.241	0.410	0.410	0.000	0.000	0.000	0.000
98	A	113	MET	0	0.046	0.007	29.139	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	114	PRO	0	-0.028	0.009	30.572	0.381	0.381	0.000	0.000	0.000	0.000
100	A	115	MET	0	0.004	-0.008	33.548	0.126	0.126	0.000	0.000	0.000	0.000
101	A	116	SER	0	-0.006	0.007	37.067	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	117	TYR	0	0.054	0.012	39.327	0.200	0.200	0.000	0.000	0.000	0.000
103	A	118	LYS	1	0.837	0.915	41.086	7.193	7.193	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.028	0.033	41.658	0.116	0.116	0.000	0.000	0.000	0.000
105	A	120	ALA	0	0.020	0.014	43.682	0.120	0.120	0.000	0.000	0.000	0.000
106	A	121	GLU	-1	-0.850	-0.944	46.103	-6.721	-6.721	0.000	0.000	0.000	0.000
107	A	122	SER	0	-0.100	-0.058	47.378	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	123	GLU	-1	-0.884	-0.953	43.161	-7.179	-7.179	0.000	0.000	0.000	0.000
109	A	124	ILE	0	0.061	0.032	42.591	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.926	0.977	43.238	6.316	6.316	0.000	0.000	0.000	0.000
111	A	126	GLU	-1	-0.797	-0.919	43.288	-7.200	-7.200	0.000	0.000	0.000	0.000
112	A	127	ALA	0	0.008	0.010	39.116	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	128	CYS	0	-0.077	-0.051	39.932	-0.214	-0.214	0.000	0.000	0.000	0.000
114	A	129	ASP	-1	-0.893	-0.943	41.685	-6.937	-6.937	0.000	0.000	0.000	0.000
115	A	130	THR	0	-0.090	-0.056	38.783	0.036	0.036	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.077	-0.048	34.805	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.045	-0.004	37.113	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	133	PRO	0	-0.047	-0.010	36.274	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	134	ASN	0	0.096	0.040	34.953	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	135	ALA	0	-0.006	0.000	35.402	0.148	0.148	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.001	-0.013	36.557	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	137	PHE	0	0.008	0.030	31.775	0.018	0.018	0.000	0.000	0.000	0.000
123	A	138	ALA	0	0.012	-0.020	36.784	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.855	-0.930	40.031	-7.594	-7.594	0.000	0.000	0.000	0.000
125	A	140	CYS	0	-0.046	-0.013	42.728	0.202	0.202	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.962	0.966	43.801	6.944	6.944	0.000	0.000	0.000	0.000
127	A	142	ILE	0	0.020	0.005	41.586	0.155	0.155	0.000	0.000	0.000	0.000
128	A	143	PRO	0	-0.046	-0.040	44.563	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.006	0.001	45.535	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.001	0.030	39.989	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	146	LYS	1	0.905	0.959	37.536	8.110	8.110	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.000	-0.012	33.663	0.107	0.107	0.000	0.000	0.000	0.000
133	A	148	CYS	0	-0.025	-0.006	39.300	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	149	LEU	0	-0.042	0.005	35.359	0.155	0.155	0.000	0.000	0.000	0.000
135	A	150	SER	0	0.046	0.016	38.454	-0.196	-0.196	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.019	-0.038	36.926	-0.181	-0.181	0.000	0.000	0.000	0.000
137	A	152	ASP	-1	-0.890	-0.948	37.053	-7.545	-7.545	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.867	-0.938	38.914	-7.375	-7.375	0.000	0.000	0.000	0.000
139	A	154	ILE	0	-0.067	-0.027	32.225	-0.147	-0.147	0.000	0.000	0.000	0.000
140	A	155	TYR	0	-0.064	-0.074	32.488	-0.315	-0.315	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.902	-0.948	35.488	-7.333	-7.333	0.000	0.000	0.000	0.000
142	A	157	ALA	0	-0.022	-0.001	34.821	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	158	MET	0	-0.072	-0.025	30.204	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.941	-0.955	32.505	-7.928	-7.928	0.000	0.000	0.000	0.000
145	A	160	GLY	0	-0.025	-0.012	33.968	0.080	0.080	0.000	0.000	0.000	0.000
146	A	161	ARG	1	0.758	0.874	30.163	8.643	8.643	0.000	0.000	0.000	0.000
147	A	162	SER	0	0.026	0.011	25.324	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.971	0.959	25.126	9.639	9.639	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.908	-0.934	20.972	-12.689	-12.689	0.000	0.000	0.000	0.000
150	A	165	MET	0	-0.068	-0.016	17.013	0.031	0.031	0.000	0.000	0.000	0.000
151	A	166	PRO	0	0.013	0.006	20.752	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	167	SER	0	0.014	0.010	18.823	-0.304	-0.304	0.000	0.000	0.000	0.000
153	A	168	ASP	-1	-0.816	-0.902	14.088	-18.578	-18.578	0.000	0.000	0.000	0.000
154	A	169	ARG	1	0.840	0.914	17.277	13.278	13.278	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.002	0.003	15.245	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	171	ALA	0	0.041	0.020	19.227	0.629	0.629	0.000	0.000	0.000	0.000
157	A	172	ASN	0	-0.044	-0.004	20.508	0.126	0.126	0.000	0.000	0.000	0.000
158	A	173	PRO	0	0.037	0.011	22.812	0.221	0.221	0.000	0.000	0.000	0.000
159	A	174	ASN	0	-0.021	-0.023	21.648	0.459	0.459	0.000	0.000	0.000	0.000
160	A	175	MET	0	0.004	0.004	24.119	0.360	0.360	0.000	0.000	0.000	0.000
161	A	176	ILE	0	0.020	0.016	27.012	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.015	-0.013	30.114	0.107	0.107	0.000	0.000	0.000	0.000
163	A	178	LEU	0	0.028	0.011	32.058	0.104	0.104	0.000	0.000	0.000	0.000
164	A	179	SER	0	-0.031	-0.013	34.977	0.086	0.086	0.000	0.000	0.000	0.000
165	A	180	GLY	0	0.045	0.008	36.895	0.211	0.211	0.000	0.000	0.000	0.000
166	A	181	GLY	0	-0.003	0.004	39.831	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	182	THR	0	-0.050	-0.032	42.620	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	183	SER	0	0.014	0.009	44.941	0.103	0.103	0.000	0.000	0.000	0.000
169	A	184	GLY	0	0.052	0.012	45.167	0.184	0.184	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.827	0.950	43.921	6.759	6.759	0.000	0.000	0.000	0.000
171	A	186	MET	0	-0.001	0.004	40.282	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.893	0.975	37.041	7.974	7.974	0.000	0.000	0.000	0.000
173	A	188	PHE	0	0.066	0.020	34.660	-0.128	-0.128	0.000	0.000	0.000	0.000
174	A	189	ILE	0	-0.015	0.000	29.099	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	190	ARG	1	0.897	0.944	27.985	10.020	10.020	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.021	0.008	23.058	-0.593	-0.593	0.000	0.000	0.000	0.000
177	A	192	ASN	0	-0.049	-0.016	24.189	-0.161	-0.161	0.000	0.000	0.000	0.000
178	A	193	LEU	0	0.022	-0.006	17.919	-0.448	-0.448	0.000	0.000	0.000	0.000
179	A	194	PRO	0	-0.036	0.014	16.414	0.597	0.597	0.000	0.000	0.000	0.000
180	A	195	CYS	0	-0.011	0.015	17.956	-0.538	-0.538	0.000	0.000	0.000	0.000
181	A	196	GLY	0	0.002	-0.021	15.324	-0.379	-0.379	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.060	-0.025	13.230	0.588	0.588	0.000	0.000	0.000	0.000
183	A	198	ASP	-1	-0.788	-0.873	8.037	-28.594	-28.594	0.000	0.000	0.000	0.000
184	A	199	ASP	-1	-0.742	-0.884	5.595	-39.681	-39.681	0.000	0.000	0.000	0.000
185	A	200	GLU	-1	-0.878	-0.930	7.101	-35.555	-35.555	0.000	0.000	0.000	0.000
186	A	201	THR	0	-0.039	-0.037	10.745	3.077	3.077	0.000	0.000	0.000	0.000
187	A	202	ILE	0	-0.003	0.000	10.521	1.782	1.782	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.939	0.980	8.966	28.441	28.441	0.000	0.000	0.000	0.000
189	A	204	SER	0	-0.010	-0.008	13.510	1.831	1.831	0.000	0.000	0.000	0.000
190	A	205	TRP	0	0.064	-0.012	16.215	1.473	1.473	0.000	0.000	0.000	0.000
191	A	206	SER	0	-0.058	0.001	16.163	1.024	1.024	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.049	-0.035	16.455	0.850	0.850	0.000	0.000	0.000	0.000
193	A	208	MET	0	-0.009	0.001	19.369	1.012	1.012	0.000	0.000	0.000	0.000
194	A	209	SER	0	-0.035	-0.058	20.891	0.814	0.814	0.000	0.000	0.000	0.000
195	A	210	GLY	0	0.030	0.006	22.022	0.660	0.660	0.000	0.000	0.000	0.000
196	A	211	MET	0	-0.090	0.016	20.028	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	212	GLY	0	0.021	0.008	18.158	-0.834	-0.834	0.000	0.000	0.000	0.000
198	A	213	PHE	0	-0.012	-0.031	12.040	0.480	0.480	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.883	-0.950	17.499	-15.457	-15.457	0.000	0.000	0.000	0.000
200	A	215	GLN	0	0.004	0.013	20.304	0.552	0.552	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.836	0.922	23.366	10.804	10.804	0.000	0.000	0.000	0.000
202	A	217	GLN	0	0.023	0.010	24.299	0.364	0.364	0.000	0.000	0.000	0.000
203	A	218	LEU	0	-0.039	-0.011	27.191	0.237	0.237	0.000	0.000	0.000	0.000
204	A	219	LEU	0	-0.017	-0.005	28.550	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	220	VAL	0	-0.008	-0.021	31.201	0.314	0.314	0.000	0.000	0.000	0.000
206	A	221	GLY	0	0.014	0.014	33.010	0.238	0.238	0.000	0.000	0.000	0.000
207	A	222	PRO	0	-0.005	-0.007	33.615	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	223	LEU	0	0.046	0.004	29.173	-0.159	-0.159	0.000	0.000	0.000	0.000
209	A	224	PHE	0	0.028	0.026	30.983	-0.172	-0.172	0.000	0.000	0.000	0.000
210	A	225	HIS	0	-0.072	-0.029	32.621	0.197	0.197	0.000	0.000	0.000	0.000
211	A	226	GLY	0	0.095	0.035	28.813	-0.213	-0.213	0.000	0.000	0.000	0.000
212	A	227	ALA	0	0.005	0.007	27.425	-0.374	-0.374	0.000	0.000	0.000	0.000
213	A	228	PRO	0	0.016	-0.009	27.187	-0.347	-0.347	0.000	0.000	0.000	0.000
214	A	229	HIS	0	0.045	0.044	23.884	-0.225	-0.225	0.000	0.000	0.000	0.000
215	A	230	SER	0	0.040	0.012	23.284	-0.547	-0.547	0.000	0.000	0.000	0.000
216	A	231	ALA	0	-0.014	0.009	22.817	-0.552	-0.552	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.001	-0.001	23.838	-0.342	-0.342	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.015	-0.007	21.983	-0.246	-0.246	0.000	0.000	0.000	0.000
219	A	234	ASN	0	0.056	0.031	19.069	-1.046	-1.046	0.000	0.000	0.000	0.000
220	A	235	GLY	0	-0.023	-0.029	18.926	-0.660	-0.660	0.000	0.000	0.000	0.000
221	A	236	LEU	0	-0.036	-0.024	20.164	-0.304	-0.304	0.000	0.000	0.000	0.000
222	A	237	PHE	0	0.000	0.016	12.662	-0.098	-0.098	0.000	0.000	0.000	0.000
223	A	238	MET	0	-0.047	-0.012	15.249	-0.978	-0.978	0.000	0.000	0.000	0.000
224	A	239	GLY	0	0.043	0.024	16.606	0.055	0.055	0.000	0.000	0.000	0.000
225	A	240	ASN	0	-0.020	0.000	18.277	0.438	0.438	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.019	-0.021	21.599	0.042	0.042	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.018	-0.005	24.738	0.160	0.160	0.000	0.000	0.000	0.000
228	A	243	VAL	0	-0.014	-0.008	27.098	0.285	0.285	0.000	0.000	0.000	0.000
229	A	244	LEU	0	0.011	0.001	30.202	0.030	0.030	0.000	0.000	0.000	0.000
230	A	245	THR	0	0.003	-0.006	33.095	0.294	0.294	0.000	0.000	0.000	0.000
231	A	246	ARG	1	0.960	0.986	36.737	7.778	7.778	0.000	0.000	0.000	0.000
232	A	247	ASN	0	0.041	0.037	39.666	0.078	0.078	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.032	0.005	37.300	-0.086	-0.086	0.000	0.000	0.000	0.000
234	A	249	CYS	0	-0.016	-0.007	40.913	0.049	0.049	0.000	0.000	0.000	0.000
235	A	250	PRO	0	0.031	0.001	41.706	-0.093	-0.093	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.079	0.045	41.996	-0.096	-0.096	0.000	0.000	0.000	0.000
237	A	252	ASN	0	-0.018	-0.026	40.676	0.014	0.014	0.000	0.000	0.000	0.000
238	A	253	ILE	0	0.010	0.009	36.818	-0.142	-0.142	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.035	0.023	37.883	-0.210	-0.210	0.000	0.000	0.000	0.000
240	A	255	ASN	0	-0.010	-0.006	39.118	-0.085	-0.085	0.000	0.000	0.000	0.000
241	A	256	MET	0	-0.035	-0.012	36.245	-0.123	-0.123	0.000	0.000	0.000	0.000
242	A	257	ILE	0	0.030	0.011	34.051	-0.225	-0.225	0.000	0.000	0.000	0.000
243	A	258	LYS	1	0.922	0.976	34.610	7.315	7.315	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.910	0.959	36.237	7.706	7.706	0.000	0.000	0.000	0.000
245	A	260	TYR	0	0.009	-0.007	32.328	0.073	0.073	0.000	0.000	0.000	0.000
246	A	261	LYS	1	0.920	0.971	31.499	8.489	8.489	0.000	0.000	0.000	0.000
247	A	262	ILE	0	0.000	0.018	29.650	-0.354	-0.354	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.878	-0.945	25.777	-11.640	-11.640	0.000	0.000	0.000	0.000
249	A	264	PHE	0	0.042	0.023	24.655	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	265	ILE	0	0.016	-0.007	27.069	0.227	0.227	0.000	0.000	0.000	0.000
251	A	266	GLN	0	0.054	0.034	26.705	0.111	0.111	0.000	0.000	0.000	0.000
252	A	267	MET	0	-0.050	-0.025	29.833	0.378	0.378	0.000	0.000	0.000	0.000
253	A	268	VAL	0	0.053	0.032	33.316	-0.068	-0.068	0.000	0.000	0.000	0.000
254	A	269	PRO	0	0.083	0.018	35.426	0.158	0.158	0.000	0.000	0.000	0.000
255	A	270	THR	0	0.011	0.004	38.050	0.192	0.192	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.024	-0.016	36.230	0.222	0.222	0.000	0.000	0.000	0.000
257	A	272	MET	0	0.056	0.045	35.665	0.084	0.084	0.000	0.000	0.000	0.000
258	A	273	ASN	0	-0.010	0.001	38.863	0.297	0.297	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.947	0.963	42.537	7.373	7.373	0.000	0.000	0.000	0.000
260	A	275	LEU	0	0.000	0.000	37.896	0.134	0.134	0.000	0.000	0.000	0.000
261	A	276	ALA	0	0.005	0.010	41.821	0.072	0.072	0.000	0.000	0.000	0.000
262	A	277	LYS	1	0.863	0.925	43.213	6.902	6.902	0.000	0.000	0.000	0.000
263	A	278	LEU	0	-0.063	-0.011	43.245	0.159	0.159	0.000	0.000	0.000	0.000
264	A	279	GLU	-1	-0.914	-0.967	46.960	-6.038	-6.038	0.000	0.000	0.000	0.000
265	A	280	GLY	0	-0.029	-0.011	48.457	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	281	VAL	0	-0.077	-0.018	43.025	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	282	GLY	0	0.066	0.020	43.051	0.094	0.094	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.827	0.892	37.358	8.108	8.108	0.000	0.000	0.000	0.000
269	A	284	GLU	-1	-0.904	-0.949	38.434	-7.591	-7.591	0.000	0.000	0.000	0.000
270	A	285	ASP	-1	-0.883	-0.939	38.849	-7.530	-7.530	0.000	0.000	0.000	0.000
271	A	286	PHE	0	0.001	-0.017	35.420	-0.172	-0.172	0.000	0.000	0.000	0.000
272	A	287	ALA	0	0.015	0.012	34.263	-0.304	-0.304	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.113	-0.069	31.853	-0.089	-0.089	0.000	0.000	0.000	0.000
274	A	289	LEU	0	-0.035	0.001	29.970	-0.377	-0.377	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.882	0.937	24.856	11.827	11.827	0.000	0.000	0.000	0.000
276	A	291	ALA	0	0.016	0.014	25.632	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.018	0.004	27.565	0.108	0.108	0.000	0.000	0.000	0.000
278	A	293	CYS	0	-0.013	0.011	26.670	-0.097	-0.097	0.000	0.000	0.000	0.000
279	A	294	HIS	0	0.039	0.015	28.721	0.277	0.277	0.000	0.000	0.000	0.000
280	A	295	THR	0	0.022	-0.023	28.940	-0.191	-0.191	0.000	0.000	0.000	0.000
281	A	296	GLY	0	-0.005	-0.004	31.449	0.197	0.197	0.000	0.000	0.000	0.000
282	A	297	GLY	0	0.011	-0.004	33.816	0.261	0.261	0.000	0.000	0.000	0.000
283	A	298	VAL	0	0.027	0.026	36.361	-0.196	-0.196	0.000	0.000	0.000	0.000
284	A	299	CYS	0	-0.006	-0.007	36.654	0.113	0.113	0.000	0.000	0.000	0.000
285	A	300	SER	0	-0.008	0.006	38.576	-0.062	-0.062	0.000	0.000	0.000	0.000
286	A	301	PRO	0	0.116	0.030	40.285	-0.114	-0.114	0.000	0.000	0.000	0.000
287	A	302	TRP	0	0.003	0.013	41.377	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	303	LEU	0	-0.026	-0.013	39.380	0.008	0.008	0.000	0.000	0.000	0.000
289	A	304	LYS	1	0.882	0.921	32.590	9.476	9.476	0.000	0.000	0.000	0.000
290	A	305	GLN	0	0.010	0.007	37.943	-0.194	-0.194	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.023	0.012	40.249	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	307	TRP	0	-0.032	-0.031	36.054	-0.086	-0.086	0.000	0.000	0.000	0.000
293	A	308	ILE	0	-0.016	0.003	34.781	-0.213	-0.213	0.000	0.000	0.000	0.000
294	A	309	ASP	-1	-0.871	-0.925	36.651	-7.845	-7.845	0.000	0.000	0.000	0.000
295	A	310	LEU	0	-0.024	-0.011	38.389	0.017	0.017	0.000	0.000	0.000	0.000
296	A	311	LEU	0	-0.051	-0.024	32.648	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	312	GLY	0	-0.009	0.008	33.667	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	313	PRO	0	0.019	0.005	32.994	-0.178	-0.178	0.000	0.000	0.000	0.000
299	A	314	GLU	-1	-0.916	-0.962	27.910	-10.286	-10.286	0.000	0.000	0.000	0.000
300	A	315	LYS	1	0.862	0.929	27.787	9.727	9.727	0.000	0.000	0.000	0.000
301	A	316	ILE	0	-0.022	0.005	29.528	-0.042	-0.042	0.000	0.000	0.000	0.000
302	A	317	TYR	0	0.035	0.017	23.492	-0.196	-0.196	0.000	0.000	0.000	0.000
303	A	318	GLU	-1	-0.892	-0.939	28.046	-9.393	-9.393	0.000	0.000	0.000	0.000
304	A	319	MET	0	-0.003	0.010	23.945	-0.391	-0.391	0.000	0.000	0.000	0.000
305	A	320	TYR	0	0.033	0.030	27.880	0.456	0.456	0.000	0.000	0.000	0.000
306	A	321	SER	0	0.008	0.020	28.424	-0.454	-0.454	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.013	0.002	29.452	0.299	0.299	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.020	-0.003	31.460	-0.191	-0.191	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.905	-0.958	32.787	-9.100	-9.100	0.000	0.000	0.000	0.000
310	A	325	CYS	0	-0.058	-0.019	27.330	-0.160	-0.160	0.000	0.000	0.000	0.000
311	A	326	ILE	0	0.025	0.015	27.774	-0.441	-0.441	0.000	0.000	0.000	0.000
312	A	327	GLY	0	0.008	-0.011	26.570	-0.269	-0.269	0.000	0.000	0.000	0.000
313	A	328	LEU	0	-0.024	-0.007	22.728	0.188	0.188	0.000	0.000	0.000	0.000
314	A	329	THR	0	0.020	0.006	25.810	-0.287	-0.287	0.000	0.000	0.000	0.000
315	A	330	CYS	0	-0.057	-0.027	24.237	-0.224	-0.224	0.000	0.000	0.000	0.000
316	A	331	ILE	0	0.031	0.014	26.817	0.032	0.032	0.000	0.000	0.000	0.000
317	A	332	ARG	1	0.803	0.895	24.384	12.142	12.142	0.000	0.000	0.000	0.000
318	A	333	GLY	0	0.032	0.005	28.587	0.291	0.291	0.000	0.000	0.000	0.000
319	A	334	ASP	-1	-0.787	-0.874	29.188	-10.735	-10.735	0.000	0.000	0.000	0.000
320	A	335	GLU	-1	-0.843	-0.896	27.350	-11.471	-11.471	0.000	0.000	0.000	0.000
321	A	336	TRP	0	0.014	0.003	31.326	0.349	0.349	0.000	0.000	0.000	0.000
322	A	337	VAL	0	-0.009	-0.012	34.008	0.278	0.278	0.000	0.000	0.000	0.000
323	A	338	LYS	1	0.886	0.945	31.107	10.168	10.168	0.000	0.000	0.000	0.000
324	A	339	HIS	1	0.775	0.904	32.735	9.578	9.578	0.000	0.000	0.000	0.000
325	A	340	PRO	0	0.065	0.041	36.177	-0.105	-0.105	0.000	0.000	0.000	0.000
326	A	341	GLY	0	-0.012	-0.025	38.082	0.154	0.154	0.000	0.000	0.000	0.000
327	A	342	SER	0	-0.024	0.016	33.548	-0.159	-0.159	0.000	0.000	0.000	0.000
328	A	343	ILE	0	0.013	-0.006	32.172	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	344	GLY	0	-0.036	-0.014	29.444	-0.359	-0.359	0.000	0.000	0.000	0.000
330	A	345	ARG	1	0.921	0.972	25.638	12.142	12.142	0.000	0.000	0.000	0.000
331	A	346	PRO	0	0.014	0.000	25.023	-0.179	-0.179	0.000	0.000	0.000	0.000
332	A	347	VAL	0	-0.006	-0.005	21.266	-0.313	-0.313	0.000	0.000	0.000	0.000
333	A	348	GLY	0	-0.027	-0.024	18.665	-0.125	-0.125	0.000	0.000	0.000	0.000
334	A	349	ASP	-1	-0.899	-0.953	16.248	-17.921	-17.921	0.000	0.000	0.000	0.000
335	A	350	SER	0	-0.071	-0.016	19.754	0.634	0.634	0.000	0.000	0.000	0.000
336	A	351	LYS	1	0.909	0.944	22.986	12.670	12.670	0.000	0.000	0.000	0.000
337	A	352	VAL	0	0.019	0.006	26.215	0.040	0.040	0.000	0.000	0.000	0.000
338	A	353	SER	0	-0.078	-0.082	29.833	0.045	0.045	0.000	0.000	0.000	0.000
339	A	354	ILE	0	0.014	0.022	32.720	0.034	0.034	0.000	0.000	0.000	0.000
340	A	355	ARG	1	0.865	0.922	32.184	9.300	9.300	0.000	0.000	0.000	0.000
341	A	356	ASP	-1	-0.758	-0.878	38.589	-7.370	-7.370	0.000	0.000	0.000	0.000
342	A	357	GLU	-1	-0.946	-0.978	41.845	-6.692	-6.692	0.000	0.000	0.000	0.000
343	A	358	ASN	0	-0.085	-0.039	43.625	0.143	0.143	0.000	0.000	0.000	0.000
344	A	359	GLY	0	-0.039	-0.016	39.431	-0.074	-0.074	0.000	0.000	0.000	0.000
345	A	360	LYS	1	0.884	0.936	38.180	7.280	7.280	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.872	-0.877	33.186	-9.552	-9.552	0.000	0.000	0.000	0.000
347	A	362	VAL	0	-0.026	0.002	37.369	0.140	0.140	0.000	0.000	0.000	0.000
348	A	363	ALA	0	-0.029	-0.009	37.866	-0.249	-0.249	0.000	0.000	0.000	0.000
349	A	364	PRO	0	-0.006	-0.022	36.449	0.031	0.031	0.000	0.000	0.000	0.000
350	A	365	PHE	0	-0.063	-0.045	38.684	0.168	0.168	0.000	0.000	0.000	0.000
351	A	366	GLU	-1	-0.907	-0.936	41.080	-7.170	-7.170	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.049	-0.031	40.715	-0.194	-0.194	0.000	0.000	0.000	0.000
353	A	368	GLY	0	0.025	0.008	40.850	0.144	0.144	0.000	0.000	0.000	0.000
354	A	369	GLU	-1	-0.911	-0.961	38.759	-7.882	-7.882	0.000	0.000	0.000	0.000
355	A	370	ILE	0	-0.037	-0.014	33.455	-0.224	-0.224	0.000	0.000	0.000	0.000
356	A	371	TYR	0	0.010	0.016	32.425	-0.102	-0.102	0.000	0.000	0.000	0.000
357	A	372	MET	0	-0.029	-0.024	27.361	-0.089	-0.089	0.000	0.000	0.000	0.000
358	A	373	THR	0	0.010	0.030	24.054	0.098	0.098	0.000	0.000	0.000	0.000
359	A	374	ALA	0	0.003	-0.007	24.350	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	375	PRO	0	0.016	0.013	20.252	-0.488	-0.488	0.000	0.000	0.000	0.000
361	A	376	ALA	0	0.038	0.004	16.885	0.390	0.390	0.000	0.000	0.000	0.000
362	A	377	SER	0	0.002	-0.008	18.907	0.611	0.611	0.000	0.000	0.000	0.000
363	A	378	TYR	0	-0.017	-0.035	20.391	0.339	0.339	0.000	0.000	0.000	0.000
364	A	379	LEU	0	-0.029	0.002	20.771	0.585	0.585	0.000	0.000	0.000	0.000
365	A	380	VAL	0	-0.020	0.003	20.748	0.328	0.328	0.000	0.000	0.000	0.000
366	A	381	THR	0	-0.045	-0.023	23.851	0.043	0.043	0.000	0.000	0.000	0.000
367	A	382	GLU	-1	-0.827	-0.909	26.457	-9.975	-9.975	0.000	0.000	0.000	0.000
368	A	383	TYR	0	0.013	0.010	29.962	0.157	0.157	0.000	0.000	0.000	0.000
369	A	384	ILE	0	0.020	-0.010	32.535	0.102	0.102	0.000	0.000	0.000	0.000
370	A	385	ASN	0	-0.047	-0.030	35.031	0.124	0.124	0.000	0.000	0.000	0.000
371	A	386	TRP	0	-0.029	-0.007	36.389	0.333	0.333	0.000	0.000	0.000	0.000
372	A	387	GLU	-1	-0.947	-0.970	35.938	-8.054	-8.054	0.000	0.000	0.000	0.000
373	A	388	PRO	0	-0.021	-0.014	32.203	-0.044	-0.044	0.000	0.000	0.000	0.000
374	A	389	LEU	0	0.007	0.015	32.619	0.172	0.172	0.000	0.000	0.000	0.000
375	A	390	GLU	-1	-0.906	-0.954	33.601	-8.422	-8.422	0.000	0.000	0.000	0.000
376	A	391	VAL	0	-0.059	-0.023	28.716	-0.210	-0.210	0.000	0.000	0.000	0.000
377	A	392	LYS	1	0.908	0.956	32.085	8.555	8.555	0.000	0.000	0.000	0.000
378	A	393	GLU	-1	-0.907	-0.962	30.161	-10.100	-10.100	0.000	0.000	0.000	0.000
379	A	394	GLY	0	-0.017	-0.013	26.708	0.051	0.051	0.000	0.000	0.000	0.000
380	A	395	GLY	0	-0.028	-0.018	25.981	-0.462	-0.462	0.000	0.000	0.000	0.000
381	A	396	PHE	0	-0.062	-0.033	27.196	-0.199	-0.199	0.000	0.000	0.000	0.000
382	A	397	ARG	1	0.993	0.993	26.519	11.235	11.235	0.000	0.000	0.000	0.000
383	A	398	SER	0	0.045	0.011	32.109	-0.043	-0.043	0.000	0.000	0.000	0.000
384	A	399	VAL	0	-0.028	-0.017	34.859	0.012	0.012	0.000	0.000	0.000	0.000
385	A	400	GLY	0	0.040	0.032	37.350	0.196	0.196	0.000	0.000	0.000	0.000
386	A	401	ASP	-1	-0.955	-0.967	36.095	-8.550	-8.550	0.000	0.000	0.000	0.000
387	A	402	ILE	0	0.031	0.010	39.174	-0.057	-0.057	0.000	0.000	0.000	0.000
388	A	403	GLY	0	-0.001	-0.020	38.845	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	404	TYR	0	-0.002	0.011	38.184	0.104	0.104	0.000	0.000	0.000	0.000
390	A	405	VAL	0	0.071	0.024	32.910	-0.205	-0.205	0.000	0.000	0.000	0.000
391	A	406	ASP	-1	-0.721	-0.822	34.678	-9.050	-9.050	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.902	-0.970	34.983	-8.390	-8.390	0.000	0.000	0.000	0.000
393	A	408	GLN	0	-0.095	-0.040	31.407	-0.142	-0.142	0.000	0.000	0.000	0.000
394	A	409	GLY	0	0.000	-0.006	30.494	-0.455	-0.455	0.000	0.000	0.000	0.000
395	A	410	TYR	0	-0.156	-0.112	28.666	-0.286	-0.286	0.000	0.000	0.000	0.000
396	A	411	LEU	0	0.051	0.029	31.828	0.277	0.277	0.000	0.000	0.000	0.000
397	A	412	TYR	0	-0.069	-0.052	33.889	-0.040	-0.040	0.000	0.000	0.000	0.000
398	A	413	PHE	0	-0.001	-0.003	35.262	-0.023	-0.023	0.000	0.000	0.000	0.000
399	A	414	SER	0	0.022	-0.002	39.445	0.023	0.023	0.000	0.000	0.000	0.000
400	A	415	ASP	-1	-0.992	-0.977	43.092	-7.072	-7.072	0.000	0.000	0.000	0.000

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