FMO DATABASE

FMODB ID: G6441

Calculation Name: 5AMS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AMS

Chain ID: A

ChEMBL ID:

UniProt ID: P35184

Base Structure: X-ray

Registration Date: 2023-06-26

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	392
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6577758.183497
FMO2-HF: Nuclear repulsion	6425534.828038
FMO2-HF: Total energy	-152223.35546
FMO2-MP2: Total energy	-152659.44478

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:22:GLU)

Summations of interaction energy for fragment #1(A:22:GLU)

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.
138.051	131.138	35.292	-14.406	-13.972	0.146

Interaction energy analysis for fragmet #1(A:22:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.874 / q_NPA : -0.929

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	24	GLU	-1	-0.919	-0.961	3.911	35.461	36.752	-0.003	-0.446	-0.841	0.000
4	A	25	GLN	0	-0.095	-0.064	6.527	-5.959	-5.959	0.000	0.000	0.000	0.000
5	A	26	ASP	-1	-0.806	-0.884	8.542	25.173	25.173	0.000	0.000	0.000	0.000
6	A	27	VAL	0	-0.055	-0.035	8.099	-0.797	-0.797	0.000	0.000	0.000	0.000
7	A	28	PRO	0	-0.009	-0.005	11.286	0.191	0.191	0.000	0.000	0.000	0.000
8	A	29	VAL	0	-0.080	-0.037	14.650	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	30	ASP	-1	-0.895	-0.941	17.301	14.415	14.415	0.000	0.000	0.000	0.000
10	A	31	ILE	0	-0.047	-0.019	21.126	0.338	0.338	0.000	0.000	0.000	0.000
11	A	32	GLU	-1	-0.950	-0.972	23.809	11.691	11.691	0.000	0.000	0.000	0.000
12	A	33	GLY	0	-0.016	-0.006	26.147	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	34	GLU	-1	-1.016	-1.007	29.462	9.053	9.053	0.000	0.000	0.000	0.000
14	A	53	MET	0	-0.027	-0.015	40.434	0.010	0.010	0.000	0.000	0.000	0.000
15	A	54	SER	0	-0.018	-0.012	38.463	0.019	0.019	0.000	0.000	0.000	0.000
16	A	55	ASN	0	0.007	-0.005	37.898	0.218	0.218	0.000	0.000	0.000	0.000
17	A	56	ASN	0	-0.017	-0.022	32.943	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	57	SER	0	0.023	0.022	36.904	0.205	0.205	0.000	0.000	0.000	0.000
19	A	58	LEU	0	-0.091	-0.034	38.325	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	59	THR	0	-0.042	-0.044	40.369	-0.299	-0.299	0.000	0.000	0.000	0.000
21	A	60	TYR	0	-0.007	0.005	40.803	0.176	0.176	0.000	0.000	0.000	0.000
22	A	61	PHE	0	-0.013	-0.018	42.335	-0.221	-0.221	0.000	0.000	0.000	0.000
23	A	62	ASP	-1	-0.788	-0.893	43.069	6.846	6.846	0.000	0.000	0.000	0.000
24	A	63	LYS	1	0.800	0.901	45.721	-6.615	-6.615	0.000	0.000	0.000	0.000
25	A	64	HIS	1	0.781	0.893	42.569	-7.518	-7.518	0.000	0.000	0.000	0.000
26	A	65	THR	0	-0.047	-0.029	45.703	0.003	0.003	0.000	0.000	0.000	0.000
27	A	66	ASP	-1	-0.869	-0.937	43.598	7.210	7.210	0.000	0.000	0.000	0.000
28	A	67	SER	0	0.013	0.011	39.000	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	68	VAL	0	-0.119	-0.057	38.268	-0.108	-0.108	0.000	0.000	0.000	0.000
30	A	69	PHE	0	0.098	0.030	36.631	0.249	0.249	0.000	0.000	0.000	0.000
31	A	70	ALA	0	0.008	0.023	35.535	0.280	0.280	0.000	0.000	0.000	0.000
32	A	71	ILE	0	-0.030	-0.027	33.633	-0.316	-0.316	0.000	0.000	0.000	0.000
33	A	72	GLY	0	0.029	0.038	34.759	0.282	0.282	0.000	0.000	0.000	0.000
34	A	73	HIS	0	0.000	-0.016	35.856	-0.329	-0.329	0.000	0.000	0.000	0.000
35	A	74	HIS	0	-0.011	0.019	37.258	0.224	0.224	0.000	0.000	0.000	0.000
36	A	75	PRO	0	0.032	0.031	36.680	0.113	0.113	0.000	0.000	0.000	0.000
37	A	76	ASN	0	-0.056	-0.040	37.510	0.027	0.027	0.000	0.000	0.000	0.000
38	A	77	LEU	0	-0.022	-0.005	40.197	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	78	PRO	0	-0.010	0.001	40.653	0.173	0.173	0.000	0.000	0.000	0.000
40	A	79	LEU	0	-0.047	-0.030	41.145	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	80	VAL	0	0.050	0.032	38.084	0.184	0.184	0.000	0.000	0.000	0.000
42	A	81	CYS	0	-0.024	-0.023	39.584	-0.340	-0.340	0.000	0.000	0.000	0.000
43	A	82	THR	0	0.017	0.017	38.499	0.155	0.155	0.000	0.000	0.000	0.000
44	A	83	GLY	0	0.065	0.012	39.750	-0.285	-0.285	0.000	0.000	0.000	0.000
45	A	84	GLY	0	-0.001	0.000	40.287	0.202	0.202	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.088	0.054	42.091	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	86	ASP	-1	-0.856	-0.902	43.882	6.937	6.937	0.000	0.000	0.000	0.000
48	A	87	ASN	0	-0.021	0.000	46.314	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	88	LEU	0	-0.040	-0.021	46.259	-0.170	-0.170	0.000	0.000	0.000	0.000
50	A	89	ALA	0	0.056	0.026	43.759	0.210	0.210	0.000	0.000	0.000	0.000
51	A	90	HIS	0	-0.004	0.014	44.199	-0.256	-0.256	0.000	0.000	0.000	0.000
52	A	91	LEU	0	0.020	0.011	43.879	0.193	0.193	0.000	0.000	0.000	0.000
53	A	92	TRP	0	-0.018	-0.026	39.282	-0.215	-0.215	0.000	0.000	0.000	0.000
54	A	93	THR	0	-0.014	0.000	43.209	0.085	0.085	0.000	0.000	0.000	0.000
55	A	94	SER	0	0.014	-0.005	38.858	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	95	HIS	0	-0.005	-0.008	40.547	0.211	0.211	0.000	0.000	0.000	0.000
57	A	96	SER	0	-0.073	-0.043	42.490	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	97	GLN	0	0.034	0.030	42.291	0.278	0.278	0.000	0.000	0.000	0.000
59	A	98	PRO	0	0.009	-0.003	45.863	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	99	PRO	0	0.058	0.046	43.189	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	100	LYS	1	0.847	0.924	45.795	-6.442	-6.442	0.000	0.000	0.000	0.000
62	A	101	PHE	0	-0.002	-0.001	47.877	0.060	0.060	0.000	0.000	0.000	0.000
63	A	102	ALA	0	-0.054	-0.042	47.762	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	103	GLY	0	-0.010	0.004	49.267	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	104	THR	0	-0.026	-0.020	48.709	0.094	0.094	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.035	0.001	45.396	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	106	THR	0	-0.013	-0.026	49.195	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.031	0.009	51.145	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	108	TYR	0	-0.008	-0.018	45.226	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	109	GLY	0	-0.125	-0.059	47.892	-0.179	-0.179	0.000	0.000	0.000	0.000
71	A	110	GLU	-1	-0.840	-0.894	44.489	7.220	7.220	0.000	0.000	0.000	0.000
72	A	111	SER	0	-0.007	-0.035	41.367	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	112	VAL	0	-0.091	-0.033	41.186	0.110	0.110	0.000	0.000	0.000	0.000
74	A	113	ILE	0	0.034	0.017	36.974	0.106	0.106	0.000	0.000	0.000	0.000
75	A	114	SER	0	-0.031	-0.019	36.072	0.253	0.253	0.000	0.000	0.000	0.000
76	A	115	CYS	0	-0.043	-0.035	37.135	-0.406	-0.406	0.000	0.000	0.000	0.000
77	A	116	SER	0	0.018	0.015	36.383	0.316	0.316	0.000	0.000	0.000	0.000
78	A	117	PHE	0	0.024	0.003	37.897	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	118	THR	0	-0.051	-0.038	37.817	0.236	0.236	0.000	0.000	0.000	0.000
80	A	119	SER	0	0.035	0.005	36.049	-0.156	-0.156	0.000	0.000	0.000	0.000
81	A	120	GLU	-1	-0.775	-0.861	37.722	7.890	7.890	0.000	0.000	0.000	0.000
82	A	121	GLY	0	-0.006	-0.004	40.689	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	122	GLY	0	-0.020	-0.005	42.128	-0.187	-0.187	0.000	0.000	0.000	0.000
84	A	123	PHE	0	-0.012	-0.023	43.695	-0.234	-0.234	0.000	0.000	0.000	0.000
85	A	124	LEU	0	-0.031	-0.011	41.393	0.181	0.181	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.026	0.026	40.304	-0.222	-0.222	0.000	0.000	0.000	0.000
87	A	126	THR	0	-0.050	-0.016	40.935	0.083	0.083	0.000	0.000	0.000	0.000
88	A	127	ALA	0	0.057	0.017	40.038	-0.132	-0.132	0.000	0.000	0.000	0.000
89	A	128	ASP	-1	-0.707	-0.835	41.321	7.185	7.185	0.000	0.000	0.000	0.000
90	A	129	MET	0	0.065	0.034	39.862	0.060	0.060	0.000	0.000	0.000	0.000
91	A	130	SER	0	-0.091	-0.050	42.354	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	131	GLY	0	0.069	0.035	43.421	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	132	LYS	1	0.792	0.908	44.474	-6.517	-6.517	0.000	0.000	0.000	0.000
94	A	133	VAL	0	0.022	0.006	42.337	0.203	0.203	0.000	0.000	0.000	0.000
95	A	134	LEU	0	-0.038	-0.016	44.772	-0.217	-0.217	0.000	0.000	0.000	0.000
96	A	135	VAL	0	0.013	0.012	44.583	0.202	0.202	0.000	0.000	0.000	0.000
97	A	136	HIS	0	0.018	0.001	46.042	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	137	MET	0	-0.012	0.010	46.901	0.102	0.102	0.000	0.000	0.000	0.000
99	A	138	GLY	0	0.031	0.022	48.102	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	139	GLN	0	-0.036	-0.040	49.034	-0.300	-0.300	0.000	0.000	0.000	0.000
101	A	140	LYS	1	0.877	0.919	52.067	-5.583	-5.583	0.000	0.000	0.000	0.000
102	A	141	GLY	0	0.024	0.009	50.593	0.002	0.002	0.000	0.000	0.000	0.000
103	A	142	GLY	0	0.067	0.046	47.825	0.133	0.133	0.000	0.000	0.000	0.000
104	A	143	ALA	0	-0.044	-0.010	48.456	0.068	0.068	0.000	0.000	0.000	0.000
105	A	144	GLN	0	-0.046	-0.025	51.093	-0.152	-0.152	0.000	0.000	0.000	0.000
106	A	145	TRP	0	0.064	0.026	44.841	0.059	0.059	0.000	0.000	0.000	0.000
107	A	146	LYS	1	0.868	0.944	50.303	-5.837	-5.837	0.000	0.000	0.000	0.000
108	A	147	LEU	0	0.041	0.029	49.946	0.091	0.091	0.000	0.000	0.000	0.000
109	A	148	ALA	0	-0.082	-0.034	50.203	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	149	SER	0	-0.016	-0.029	49.393	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	150	GLN	0	-0.025	-0.018	48.633	0.146	0.146	0.000	0.000	0.000	0.000
112	A	151	MET	0	-0.064	-0.005	43.804	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	152	GLN	0	-0.040	-0.042	47.144	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	153	GLU	-1	-0.887	-0.941	45.308	6.629	6.629	0.000	0.000	0.000	0.000
115	A	154	VAL	0	-0.035	-0.005	41.938	0.052	0.052	0.000	0.000	0.000	0.000
116	A	155	GLU	-1	-0.933	-0.963	44.263	6.729	6.729	0.000	0.000	0.000	0.000
117	A	156	GLU	-1	-0.896	-0.954	39.859	8.015	8.015	0.000	0.000	0.000	0.000
118	A	157	ILE	0	-0.102	-0.041	38.112	0.146	0.146	0.000	0.000	0.000	0.000
119	A	158	VAL	0	0.009	0.011	33.327	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	159	TRP	0	0.003	0.006	32.621	0.251	0.251	0.000	0.000	0.000	0.000
121	A	160	LEU	0	-0.008	-0.018	34.629	-0.223	-0.223	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.835	0.921	27.301	-11.480	-11.480	0.000	0.000	0.000	0.000
123	A	162	THR	0	0.004	-0.022	34.326	-0.101	-0.101	0.000	0.000	0.000	0.000
124	A	163	HIS	0	0.035	0.037	32.399	0.266	0.266	0.000	0.000	0.000	0.000
125	A	164	PRO	0	-0.010	0.004	29.440	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	165	THR	0	-0.073	-0.061	31.449	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	166	ILE	0	-0.036	-0.011	34.244	-0.295	-0.295	0.000	0.000	0.000	0.000
128	A	167	ALA	0	0.049	0.012	36.961	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	168	ARG	1	0.754	0.868	39.964	-7.232	-7.232	0.000	0.000	0.000	0.000
130	A	169	THR	0	0.024	0.011	37.942	-0.190	-0.190	0.000	0.000	0.000	0.000
131	A	170	PHE	0	-0.022	-0.021	37.037	0.189	0.189	0.000	0.000	0.000	0.000
132	A	171	ALA	0	0.026	0.008	34.742	-0.147	-0.147	0.000	0.000	0.000	0.000
133	A	172	PHE	0	-0.004	-0.009	36.057	0.084	0.084	0.000	0.000	0.000	0.000
134	A	173	GLY	0	0.059	0.026	35.526	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	174	ALA	0	0.013	0.016	36.517	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	175	THR	0	0.080	0.040	37.380	0.176	0.176	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.852	-0.896	38.820	7.955	7.955	0.000	0.000	0.000	0.000
138	A	177	GLY	0	0.005	0.018	36.579	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	178	SER	0	-0.090	-0.082	37.060	0.162	0.162	0.000	0.000	0.000	0.000
140	A	179	VAL	0	0.009	-0.005	34.394	0.185	0.185	0.000	0.000	0.000	0.000
141	A	180	TRP	0	0.001	-0.003	37.381	-0.338	-0.338	0.000	0.000	0.000	0.000
142	A	181	CYS	0	-0.075	-0.048	36.984	0.250	0.250	0.000	0.000	0.000	0.000
143	A	182	TYR	0	0.048	0.018	39.357	-0.301	-0.301	0.000	0.000	0.000	0.000
144	A	183	GLN	0	0.006	0.001	41.036	0.360	0.360	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.022	0.003	42.982	-0.146	-0.146	0.000	0.000	0.000	0.000
146	A	185	ASN	0	-0.014	-0.015	46.032	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	186	GLU	-1	-0.851	-0.929	48.155	6.865	6.865	0.000	0.000	0.000	0.000
148	A	187	GLN	0	-0.077	-0.039	49.410	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	188	ASP	-1	-0.866	-0.927	52.226	6.078	6.078	0.000	0.000	0.000	0.000
150	A	189	GLY	0	0.042	0.017	49.176	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	190	SER	0	-0.084	-0.048	49.717	0.079	0.079	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.005	-0.007	45.617	0.126	0.126	0.000	0.000	0.000	0.000
153	A	192	GLU	-1	-0.866	-0.924	46.243	6.783	6.783	0.000	0.000	0.000	0.000
154	A	193	GLN	0	0.015	0.001	44.523	0.224	0.224	0.000	0.000	0.000	0.000
155	A	194	LEU	0	-0.069	-0.029	40.409	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	195	MET	0	-0.032	-0.005	36.962	0.068	0.068	0.000	0.000	0.000	0.000
157	A	196	SER	0	-0.007	-0.010	41.575	0.039	0.039	0.000	0.000	0.000	0.000
158	A	197	GLY	0	0.004	-0.002	39.112	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	198	PHE	0	-0.006	-0.001	38.595	0.222	0.222	0.000	0.000	0.000	0.000
160	A	199	VAL	0	-0.081	-0.036	35.194	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	200	HIS	0	-0.033	0.012	30.913	0.133	0.133	0.000	0.000	0.000	0.000
162	A	201	GLN	0	-0.046	-0.037	35.460	-0.337	-0.337	0.000	0.000	0.000	0.000
163	A	202	GLN	0	-0.027	-0.010	33.915	-0.409	-0.409	0.000	0.000	0.000	0.000
164	A	203	ASP	-1	-0.789	-0.889	34.255	9.022	9.022	0.000	0.000	0.000	0.000
165	A	204	CYS	0	-0.091	-0.011	32.757	0.410	0.410	0.000	0.000	0.000	0.000
166	A	205	SER	0	0.027	-0.021	29.247	-0.241	-0.241	0.000	0.000	0.000	0.000
167	A	206	MET	0	-0.002	0.004	26.847	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	207	GLY	0	0.042	0.004	29.344	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	208	GLU	-1	-0.871	-0.930	24.898	12.434	12.434	0.000	0.000	0.000	0.000
170	A	209	PHE	0	-0.006	0.003	28.169	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	210	ILE	0	0.008	-0.006	25.572	0.571	0.571	0.000	0.000	0.000	0.000
172	A	211	ASN	0	-0.034	-0.028	26.963	0.024	0.024	0.000	0.000	0.000	0.000
173	A	212	THR	0	0.053	0.038	28.326	-0.223	-0.223	0.000	0.000	0.000	0.000
174	A	213	ASP	-1	-0.767	-0.863	27.910	11.630	11.630	0.000	0.000	0.000	0.000
175	A	214	LYS	1	0.716	0.845	25.928	-12.564	-12.564	0.000	0.000	0.000	0.000
176	A	215	GLY	0	0.006	0.014	31.763	-0.253	-0.253	0.000	0.000	0.000	0.000
177	A	216	GLU	-1	-0.848	-0.933	35.203	8.251	8.251	0.000	0.000	0.000	0.000
178	A	217	ASN	0	-0.081	-0.055	37.766	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	218	THR	0	-0.079	-0.045	32.694	-0.139	-0.139	0.000	0.000	0.000	0.000
180	A	219	LEU	0	0.015	0.020	33.871	0.332	0.332	0.000	0.000	0.000	0.000
181	A	220	GLU	-1	-0.861	-0.923	31.173	10.306	10.306	0.000	0.000	0.000	0.000
182	A	221	LEU	0	0.001	-0.003	30.740	0.201	0.201	0.000	0.000	0.000	0.000
183	A	222	VAL	0	-0.027	-0.016	25.595	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	223	THR	0	0.018	-0.004	28.900	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	224	CYS	0	-0.021	-0.006	26.676	0.335	0.335	0.000	0.000	0.000	0.000
186	A	225	SER	0	-0.004	-0.007	28.751	-0.254	-0.254	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.040	0.028	29.346	0.448	0.448	0.000	0.000	0.000	0.000
188	A	227	ASP	-1	-0.768	-0.851	31.203	10.041	10.041	0.000	0.000	0.000	0.000
189	A	228	SER	0	-0.022	-0.038	27.251	0.150	0.150	0.000	0.000	0.000	0.000
190	A	229	THR	0	-0.108	-0.076	27.404	0.374	0.374	0.000	0.000	0.000	0.000
191	A	230	ILE	0	-0.002	-0.012	23.424	0.129	0.129	0.000	0.000	0.000	0.000
192	A	231	VAL	0	-0.041	-0.017	27.717	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	232	ALA	0	0.005	0.017	28.490	0.183	0.183	0.000	0.000	0.000	0.000
194	A	233	TRP	0	0.012	-0.017	30.509	-0.486	-0.486	0.000	0.000	0.000	0.000
195	A	234	ASN	0	0.017	0.016	33.504	-0.127	-0.127	0.000	0.000	0.000	0.000
196	A	235	CYS	0	0.018	0.005	35.648	-0.203	-0.203	0.000	0.000	0.000	0.000
197	A	236	PHE	0	0.010	0.010	37.757	-0.193	-0.193	0.000	0.000	0.000	0.000
198	A	237	THR	0	-0.067	-0.050	39.078	-0.198	-0.198	0.000	0.000	0.000	0.000
199	A	238	GLY	0	0.007	0.005	39.207	-0.140	-0.140	0.000	0.000	0.000	0.000
200	A	239	GLN	0	-0.067	-0.024	37.354	0.172	0.172	0.000	0.000	0.000	0.000
201	A	240	GLN	0	0.063	0.023	34.298	0.362	0.362	0.000	0.000	0.000	0.000
202	A	241	LEU	0	-0.030	-0.004	31.388	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	242	PHE	0	-0.008	-0.010	25.934	0.193	0.193	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.876	0.928	30.191	-9.835	-9.835	0.000	0.000	0.000	0.000
205	A	244	ILE	0	-0.013	0.015	23.439	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	245	THR	0	-0.021	-0.044	27.505	-0.428	-0.428	0.000	0.000	0.000	0.000
207	A	246	GLN	0	0.077	0.005	26.783	0.296	0.296	0.000	0.000	0.000	0.000
208	A	247	ALA	0	-0.073	-0.020	26.523	0.395	0.395	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.837	-0.903	24.698	12.008	12.008	0.000	0.000	0.000	0.000
210	A	249	ILE	0	-0.020	0.003	21.777	0.909	0.909	0.000	0.000	0.000	0.000
211	A	250	LYS	1	0.899	0.938	18.003	-17.281	-17.281	0.000	0.000	0.000	0.000
212	A	251	GLY	0	-0.005	0.001	23.692	-0.201	-0.201	0.000	0.000	0.000	0.000
213	A	252	LEU	0	-0.062	-0.021	20.957	-0.405	-0.405	0.000	0.000	0.000	0.000
214	A	253	GLU	-1	-0.796	-0.866	25.387	10.807	10.807	0.000	0.000	0.000	0.000
215	A	254	ALA	0	-0.047	-0.025	23.368	0.430	0.430	0.000	0.000	0.000	0.000
216	A	255	PRO	0	0.014	0.021	25.376	0.159	0.159	0.000	0.000	0.000	0.000
217	A	256	TRP	0	-0.029	-0.014	20.683	0.657	0.657	0.000	0.000	0.000	0.000
218	A	257	ILE	0	-0.002	0.003	24.583	-0.617	-0.617	0.000	0.000	0.000	0.000
219	A	258	SER	0	-0.022	-0.003	22.542	-0.476	-0.476	0.000	0.000	0.000	0.000
220	A	259	LEU	0	-0.034	-0.026	22.655	0.514	0.514	0.000	0.000	0.000	0.000
221	A	260	SER	0	0.019	0.012	20.070	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	261	LEU	0	-0.012	0.008	20.584	0.806	0.806	0.000	0.000	0.000	0.000
223	A	262	ALA	0	-0.016	0.000	17.785	0.253	0.253	0.000	0.000	0.000	0.000
224	A	263	PRO	0	0.015	0.011	18.654	-0.573	-0.573	0.000	0.000	0.000	0.000
225	A	264	GLU	-1	-0.857	-0.941	19.624	14.466	14.466	0.000	0.000	0.000	0.000
226	A	265	THR	0	-0.108	-0.080	19.718	0.337	0.337	0.000	0.000	0.000	0.000
227	A	266	LEU	0	-0.046	-0.010	15.048	0.750	0.750	0.000	0.000	0.000	0.000
228	A	267	THR	0	-0.010	-0.008	15.271	1.213	1.213	0.000	0.000	0.000	0.000
229	A	268	LYS	1	0.891	0.945	17.653	-16.464	-16.464	0.000	0.000	0.000	0.000
230	A	269	GLY	0	0.034	0.017	19.583	-0.574	-0.574	0.000	0.000	0.000	0.000
231	A	270	ASN	0	-0.026	-0.023	20.051	-1.406	-1.406	0.000	0.000	0.000	0.000
232	A	271	SER	0	0.019	0.006	21.502	0.639	0.639	0.000	0.000	0.000	0.000
233	A	272	GLY	0	0.073	0.045	23.195	-0.513	-0.513	0.000	0.000	0.000	0.000
234	A	273	VAL	0	-0.061	-0.018	16.834	0.164	0.164	0.000	0.000	0.000	0.000
235	A	274	VAL	0	0.025	0.007	20.182	-0.202	-0.202	0.000	0.000	0.000	0.000
236	A	275	ALA	0	-0.004	0.006	16.709	0.651	0.651	0.000	0.000	0.000	0.000
237	A	276	CYS	0	-0.029	-0.016	18.487	-1.203	-1.203	0.000	0.000	0.000	0.000
238	A	277	GLY	0	0.054	0.021	19.094	1.068	1.068	0.000	0.000	0.000	0.000
239	A	278	SER	0	0.020	-0.001	20.787	-0.557	-0.557	0.000	0.000	0.000	0.000
240	A	279	ASN	0	0.071	0.016	23.018	0.595	0.595	0.000	0.000	0.000	0.000
241	A	280	ASN	0	0.013	0.012	23.753	0.239	0.239	0.000	0.000	0.000	0.000
242	A	281	GLY	0	0.074	0.048	19.870	0.256	0.256	0.000	0.000	0.000	0.000
243	A	282	LEU	0	-0.093	-0.037	18.078	1.324	1.324	0.000	0.000	0.000	0.000
244	A	283	LEU	0	0.049	0.023	13.118	-0.529	-0.529	0.000	0.000	0.000	0.000
245	A	284	ALA	0	-0.027	-0.021	16.221	0.806	0.806	0.000	0.000	0.000	0.000
246	A	285	VAL	0	-0.022	-0.011	13.906	-0.236	-0.236	0.000	0.000	0.000	0.000
247	A	286	ILE	0	0.005	0.002	16.857	0.332	0.332	0.000	0.000	0.000	0.000
248	A	287	ASN	0	0.034	0.013	19.442	-0.512	-0.512	0.000	0.000	0.000	0.000
249	A	288	CYS	0	0.019	0.009	21.101	-0.593	-0.593	0.000	0.000	0.000	0.000
250	A	289	ASN	0	-0.024	-0.012	24.206	-0.814	-0.814	0.000	0.000	0.000	0.000
251	A	290	ASN	0	-0.112	-0.063	22.762	-0.291	-0.291	0.000	0.000	0.000	0.000
252	A	291	GLY	0	0.024	0.012	24.690	0.251	0.251	0.000	0.000	0.000	0.000
253	A	292	GLY	0	0.035	0.027	23.987	-0.174	-0.174	0.000	0.000	0.000	0.000
254	A	293	ALA	0	-0.052	-0.024	20.976	0.411	0.411	0.000	0.000	0.000	0.000
255	A	294	ILE	0	0.031	0.011	17.393	0.535	0.535	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.060	-0.023	14.574	0.405	0.405	0.000	0.000	0.000	0.000
257	A	296	HIS	0	0.004	0.022	9.429	0.781	0.781	0.000	0.000	0.000	0.000
258	A	297	LEU	0	-0.024	-0.017	13.908	-1.673	-1.673	0.000	0.000	0.000	0.000
259	A	298	SER	0	-0.061	-0.037	12.280	0.521	0.521	0.000	0.000	0.000	0.000
260	A	299	THR	0	0.033	0.017	14.484	-0.888	-0.888	0.000	0.000	0.000	0.000
261	A	300	VAL	0	-0.043	-0.020	13.686	1.204	1.204	0.000	0.000	0.000	0.000
262	A	301	ILE	0	0.017	0.007	14.133	0.986	0.986	0.000	0.000	0.000	0.000
263	A	302	GLU	-1	-0.987	-0.983	16.523	16.351	16.351	0.000	0.000	0.000	0.000
264	A	303	LEU	0	-0.003	0.011	18.475	-0.241	-0.241	0.000	0.000	0.000	0.000
265	A	304	LYS	1	0.819	0.887	21.979	-12.643	-12.643	0.000	0.000	0.000	0.000
266	A	305	PRO	0	-0.022	-0.033	24.392	-0.297	-0.297	0.000	0.000	0.000	0.000
267	A	306	GLU	-1	-0.919	-0.942	27.421	11.326	11.326	0.000	0.000	0.000	0.000
268	A	307	GLN	0	-0.044	-0.022	22.654	-0.235	-0.235	0.000	0.000	0.000	0.000
269	A	308	ASP	-1	-0.851	-0.921	27.143	10.800	10.800	0.000	0.000	0.000	0.000
270	A	309	GLU	-1	-0.894	-0.961	26.024	11.292	11.292	0.000	0.000	0.000	0.000
271	A	310	LEU	0	-0.022	-0.007	25.575	0.467	0.467	0.000	0.000	0.000	0.000
272	A	311	ASP	-1	-0.810	-0.914	24.818	12.946	12.946	0.000	0.000	0.000	0.000
273	A	312	ALA	0	-0.018	-0.020	20.679	0.527	0.527	0.000	0.000	0.000	0.000
274	A	313	SER	0	-0.080	-0.051	21.174	0.678	0.678	0.000	0.000	0.000	0.000
275	A	314	ILE	0	-0.036	-0.019	17.707	0.314	0.314	0.000	0.000	0.000	0.000
276	A	315	GLU	-1	-0.805	-0.873	21.469	12.022	12.022	0.000	0.000	0.000	0.000
277	A	316	SER	0	-0.018	-0.006	21.839	-0.281	-0.281	0.000	0.000	0.000	0.000
278	A	317	ILE	0	0.025	0.004	17.504	0.996	0.996	0.000	0.000	0.000	0.000
279	A	318	SER	0	0.002	0.012	17.927	-0.800	-0.800	0.000	0.000	0.000	0.000
280	A	319	TRP	0	0.057	-0.006	14.134	2.363	2.363	0.000	0.000	0.000	0.000
281	A	320	SER	0	-0.007	0.003	15.441	-1.177	-1.177	0.000	0.000	0.000	0.000
282	A	321	SER	0	0.026	-0.002	16.541	1.023	1.023	0.000	0.000	0.000	0.000
283	A	322	LYS	1	0.794	0.909	18.669	-15.973	-15.973	0.000	0.000	0.000	0.000
284	A	323	PHE	0	-0.049	-0.050	14.007	-0.221	-0.221	0.000	0.000	0.000	0.000
285	A	324	SER	0	0.020	0.019	11.347	0.872	0.872	0.000	0.000	0.000	0.000
286	A	325	LEU	0	-0.032	-0.001	10.163	2.807	2.807	0.000	0.000	0.000	0.000
287	A	326	MET	0	0.000	0.007	11.621	-2.302	-2.302	0.000	0.000	0.000	0.000
288	A	327	ALA	0	-0.039	-0.001	12.500	1.599	1.599	0.000	0.000	0.000	0.000
289	A	328	ILE	0	-0.009	-0.002	14.366	-1.009	-1.009	0.000	0.000	0.000	0.000
290	A	329	GLY	0	0.030	0.000	16.663	0.598	0.598	0.000	0.000	0.000	0.000
291	A	330	LEU	0	-0.002	0.004	17.620	-0.140	-0.140	0.000	0.000	0.000	0.000
292	A	331	VAL	0	0.046	0.037	21.447	-0.299	-0.299	0.000	0.000	0.000	0.000
293	A	332	CYS	0	0.004	0.034	21.009	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	333	GLY	0	0.011	0.018	23.064	0.082	0.082	0.000	0.000	0.000	0.000
295	A	334	GLU	-1	-0.884	-0.964	16.502	18.581	18.581	0.000	0.000	0.000	0.000
296	A	335	ILE	0	-0.033	-0.015	15.773	-0.178	-0.178	0.000	0.000	0.000	0.000
297	A	336	LEU	0	0.003	0.002	12.102	1.123	1.123	0.000	0.000	0.000	0.000
298	A	337	LEU	0	-0.020	-0.012	10.994	-0.398	-0.398	0.000	0.000	0.000	0.000
299	A	338	TYR	0	0.045	0.010	8.134	3.333	3.333	0.000	0.000	0.000	0.000
300	A	339	ASP	-1	-0.816	-0.890	5.436	41.385	41.385	0.000	0.000	0.000	0.000
301	A	340	THR	0	-0.023	-0.014	7.474	1.257	1.257	0.000	0.000	0.000	0.000
302	A	341	SER	0	-0.098	-0.068	7.415	-4.272	-4.272	0.000	0.000	0.000	0.000
303	A	342	ALA	0	-0.052	-0.036	2.636	-4.069	-2.352	1.516	-1.411	-1.822	0.019
304	A	343	TRP	0	-0.029	-0.014	4.560	2.351	2.512	-0.001	-0.019	-0.140	0.000
305	A	344	ARG	1	0.851	0.901	1.702	-127.661	-137.771	33.781	-12.528	-11.144	0.127
306	A	345	VAL	0	0.024	0.018	4.968	-1.311	-1.283	-0.001	-0.002	-0.025	0.000
307	A	346	ARG	1	0.885	0.951	6.417	-29.776	-29.776	0.000	0.000	0.000	0.000
308	A	347	HIS	0	-0.040	-0.030	7.517	-2.179	-2.179	0.000	0.000	0.000	0.000
309	A	348	LYS	1	0.851	0.942	11.142	-18.908	-18.908	0.000	0.000	0.000	0.000
310	A	349	PHE	0	-0.010	0.000	13.701	-0.114	-0.114	0.000	0.000	0.000	0.000
311	A	350	VAL	0	0.020	0.003	17.480	0.363	0.363	0.000	0.000	0.000	0.000
312	A	351	LEU	0	0.003	0.005	20.514	-0.518	-0.518	0.000	0.000	0.000	0.000
313	A	352	GLU	-1	-0.824	-0.904	23.702	10.646	10.646	0.000	0.000	0.000	0.000
314	A	353	ASP	-1	-0.838	-0.926	26.591	10.075	10.075	0.000	0.000	0.000	0.000
315	A	354	SER	0	-0.015	-0.022	25.628	0.353	0.353	0.000	0.000	0.000	0.000
316	A	355	VAL	0	-0.071	-0.030	21.078	-0.279	-0.279	0.000	0.000	0.000	0.000
317	A	356	THR	0	0.002	-0.006	24.507	0.012	0.012	0.000	0.000	0.000	0.000
318	A	357	LYS	1	0.786	0.878	24.907	-11.147	-11.147	0.000	0.000	0.000	0.000
319	A	358	LEU	0	0.000	0.007	18.297	0.232	0.232	0.000	0.000	0.000	0.000
320	A	359	MET	0	-0.035	-0.011	22.147	-0.364	-0.364	0.000	0.000	0.000	0.000
321	A	360	PHE	0	-0.026	-0.007	14.730	0.125	0.125	0.000	0.000	0.000	0.000
322	A	361	ASP	-1	-0.760	-0.855	20.813	11.497	11.497	0.000	0.000	0.000	0.000
323	A	362	ASN	0	0.002	-0.027	23.022	-0.078	-0.078	0.000	0.000	0.000	0.000
324	A	363	ASP	-1	-0.846	-0.908	20.062	15.672	15.672	0.000	0.000	0.000	0.000
325	A	364	ASP	-1	-0.789	-0.861	19.326	14.523	14.523	0.000	0.000	0.000	0.000
326	A	365	LEU	0	0.001	-0.003	16.535	0.258	0.258	0.000	0.000	0.000	0.000
327	A	366	PHE	0	0.002	0.000	20.085	-0.258	-0.258	0.000	0.000	0.000	0.000
328	A	367	ALA	0	0.036	0.010	21.362	0.437	0.437	0.000	0.000	0.000	0.000
329	A	368	SER	0	-0.041	-0.025	23.454	-0.276	-0.276	0.000	0.000	0.000	0.000
330	A	369	CYS	0	-0.016	0.016	25.831	0.309	0.309	0.000	0.000	0.000	0.000
331	A	370	ILE	0	0.059	0.032	27.834	-0.423	-0.423	0.000	0.000	0.000	0.000
332	A	371	ASN	0	0.033	0.008	29.193	-0.310	-0.310	0.000	0.000	0.000	0.000
333	A	372	GLY	0	-0.027	0.004	31.730	-0.292	-0.292	0.000	0.000	0.000	0.000
334	A	373	LYS	1	0.751	0.862	29.076	-10.566	-10.566	0.000	0.000	0.000	0.000
335	A	374	VAL	0	-0.027	-0.031	27.106	0.208	0.208	0.000	0.000	0.000	0.000
336	A	375	TYR	0	0.040	0.022	23.752	-0.270	-0.270	0.000	0.000	0.000	0.000
337	A	376	GLN	0	-0.012	-0.026	23.413	-0.186	-0.186	0.000	0.000	0.000	0.000
338	A	377	PHE	0	0.064	0.035	18.482	0.028	0.028	0.000	0.000	0.000	0.000
339	A	378	ASN	0	-0.023	-0.008	18.143	0.689	0.689	0.000	0.000	0.000	0.000
340	A	379	ALA	0	0.026	0.013	15.753	0.894	0.894	0.000	0.000	0.000	0.000
341	A	380	ARG	1	0.903	0.954	13.872	-17.902	-17.902	0.000	0.000	0.000	0.000
342	A	381	THR	0	-0.121	-0.094	13.309	0.921	0.921	0.000	0.000	0.000	0.000
343	A	382	GLY	0	0.079	0.052	14.857	0.184	0.184	0.000	0.000	0.000	0.000
344	A	383	GLN	0	-0.034	-0.025	16.108	-0.777	-0.777	0.000	0.000	0.000	0.000
345	A	384	GLU	-1	-0.749	-0.895	19.442	12.991	12.991	0.000	0.000	0.000	0.000
346	A	385	LYS	1	0.745	0.862	22.434	-13.651	-13.651	0.000	0.000	0.000	0.000
347	A	386	PHE	0	-0.059	-0.047	24.867	-0.672	-0.672	0.000	0.000	0.000	0.000
348	A	387	VAL	0	0.077	0.050	26.448	0.410	0.410	0.000	0.000	0.000	0.000
349	A	388	CYS	0	-0.071	-0.009	28.845	-0.399	-0.399	0.000	0.000	0.000	0.000
350	A	389	VAL	0	0.100	0.040	31.467	0.111	0.111	0.000	0.000	0.000	0.000
351	A	390	GLY	0	-0.019	-0.040	34.127	-0.231	-0.231	0.000	0.000	0.000	0.000
352	A	391	HIS	0	-0.048	0.015	34.765	-0.097	-0.097	0.000	0.000	0.000	0.000
353	A	392	ASN	0	-0.098	-0.050	37.149	-0.030	-0.030	0.000	0.000	0.000	0.000
354	A	393	MET	0	-0.029	0.014	37.214	-0.179	-0.179	0.000	0.000	0.000	0.000
355	A	394	GLY	0	0.091	0.050	33.375	0.144	0.144	0.000	0.000	0.000	0.000
356	A	395	VAL	0	-0.078	-0.035	30.846	-0.263	-0.263	0.000	0.000	0.000	0.000
357	A	396	LEU	0	0.008	0.027	30.790	0.400	0.400	0.000	0.000	0.000	0.000
358	A	397	ASP	-1	-0.765	-0.869	30.188	10.870	10.870	0.000	0.000	0.000	0.000
359	A	398	PHE	0	-0.056	-0.043	25.008	-0.291	-0.291	0.000	0.000	0.000	0.000
360	A	399	ILE	0	-0.001	0.015	29.980	0.232	0.232	0.000	0.000	0.000	0.000
361	A	400	LEU	0	0.035	0.008	27.048	-0.117	-0.117	0.000	0.000	0.000	0.000
362	A	401	LEU	0	-0.052	-0.016	30.258	-0.187	-0.187	0.000	0.000	0.000	0.000
363	A	402	HIS	0	-0.012	-0.034	28.005	-0.143	-0.143	0.000	0.000	0.000	0.000
364	A	403	PRO	0	-0.030	-0.006	32.887	-0.328	-0.328	0.000	0.000	0.000	0.000
365	A	404	VAL	0	-0.008	-0.011	35.813	0.048	0.048	0.000	0.000	0.000	0.000
366	A	405	ALA	0	-0.029	-0.009	37.425	-0.057	-0.057	0.000	0.000	0.000	0.000
367	A	406	ASN	0	0.040	0.023	34.669	-0.397	-0.397	0.000	0.000	0.000	0.000
368	A	407	THR	0	-0.073	-0.048	38.200	0.027	0.027	0.000	0.000	0.000	0.000
369	A	408	GLY	0	-0.015	-0.002	39.767	-0.197	-0.197	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.063	-0.027	39.143	0.052	0.052	0.000	0.000	0.000	0.000
371	A	410	GLU	-1	-0.893	-0.938	32.512	9.689	9.689	0.000	0.000	0.000	0.000
372	A	411	GLN	0	-0.012	-0.017	36.169	0.118	0.118	0.000	0.000	0.000	0.000
373	A	412	LYS	1	0.856	0.925	33.101	-9.048	-9.048	0.000	0.000	0.000	0.000
374	A	413	ARG	1	0.795	0.885	24.671	-12.317	-12.317	0.000	0.000	0.000	0.000
375	A	414	LYS	1	0.833	0.916	32.113	-8.362	-8.362	0.000	0.000	0.000	0.000
376	A	415	VAL	0	0.039	0.029	29.227	0.142	0.142	0.000	0.000	0.000	0.000
377	A	416	ILE	0	-0.068	-0.034	31.937	-0.385	-0.385	0.000	0.000	0.000	0.000
378	A	417	THR	0	0.021	-0.012	32.208	0.179	0.179	0.000	0.000	0.000	0.000
379	A	418	ALA	0	0.007	0.012	33.970	-0.343	-0.343	0.000	0.000	0.000	0.000
380	A	419	GLY	0	0.047	0.023	34.794	0.261	0.261	0.000	0.000	0.000	0.000
381	A	420	ASP	-1	-0.781	-0.910	35.851	8.398	8.398	0.000	0.000	0.000	0.000
382	A	421	GLU	-1	-0.759	-0.883	37.801	8.172	8.172	0.000	0.000	0.000	0.000
383	A	422	GLY	0	-0.003	0.011	40.521	-0.223	-0.223	0.000	0.000	0.000	0.000
384	A	423	VAL	0	-0.110	-0.061	40.793	-0.166	-0.166	0.000	0.000	0.000	0.000
385	A	424	SER	0	0.005	-0.014	38.134	0.170	0.170	0.000	0.000	0.000	0.000
386	A	425	LEU	0	-0.054	-0.029	36.760	-0.295	-0.295	0.000	0.000	0.000	0.000
387	A	426	VAL	0	-0.001	-0.004	36.537	0.169	0.169	0.000	0.000	0.000	0.000
388	A	427	PHE	0	0.040	0.016	32.969	-0.170	-0.170	0.000	0.000	0.000	0.000
389	A	428	GLU	-1	-0.842	-0.942	33.612	8.880	8.880	0.000	0.000	0.000	0.000
390	A	429	VAL	0	0.018	0.035	29.168	-0.029	-0.029	0.000	0.000	0.000	0.000
391	A	430	PRO	0	-0.031	-0.015	27.588	-0.172	-0.172	0.000	0.000	0.000	0.000
392	A	431	ASN	0	0.039	0.037	25.121	0.250	0.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLU)