FMO DATABASE

FMODB ID: ZVY6N

Calculation Name: 5J98-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: C

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-09-20

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	417
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6485207.714012
FMO2-HF: Nuclear repulsion	6325776.779855
FMO2-HF: Total energy	-159430.934157
FMO2-MP2: Total energy	-159902.745715

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(C:1:ASP)

Summations of interaction energy for fragment #1(C:1:ASP)

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.
4.325	8.718	0.279	-2.225	-2.447	0.005

Interaction energy analysis for fragmet #1(C:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.993 / q_NPA : -1.009

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	C	3	PRO	0	-0.015	0.009	2.653	-12.570	-8.177	0.279	-2.225	-2.447	0.005
4	C	4	PRO	0	0.004	0.002	5.476	-1.630	-1.630	0.000	0.000	0.000	0.000
5	C	5	ASP	-1	-0.814	-0.913	9.267	24.335	24.335	0.000	0.000	0.000	0.000
6	C	6	PRO	0	-0.070	-0.032	11.535	-1.575	-1.575	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.046	-0.026	14.023	-1.802	-1.802	0.000	0.000	0.000	0.000
8	C	8	PRO	0	-0.039	-0.018	16.451	-0.292	-0.292	0.000	0.000	0.000	0.000
9	C	9	ALA	0	0.036	0.022	20.049	0.082	0.082	0.000	0.000	0.000	0.000
10	C	10	LYS	1	0.944	0.964	21.022	-14.481	-14.481	0.000	0.000	0.000	0.000
11	C	11	PHE	0	0.013	0.011	23.931	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	12	PHE	0	-0.007	-0.018	25.418	-0.022	-0.022	0.000	0.000	0.000	0.000
13	C	13	VAL	0	0.008	0.005	28.522	-0.099	-0.099	0.000	0.000	0.000	0.000
14	C	14	PRO	0	-0.030	0.006	30.964	0.029	0.029	0.000	0.000	0.000	0.000
15	C	15	ILE	0	0.028	-0.002	32.281	-0.337	-0.337	0.000	0.000	0.000	0.000
16	C	16	PRO	0	-0.020	-0.004	34.176	0.211	0.211	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.016	0.004	36.048	-0.029	-0.029	0.000	0.000	0.000	0.000
18	C	18	HIS	0	0.079	0.036	31.998	-0.038	-0.038	0.000	0.000	0.000	0.000
19	C	19	SER	0	-0.020	-0.023	37.220	-0.251	-0.251	0.000	0.000	0.000	0.000
20	C	20	TRP	0	0.038	0.007	40.361	-0.106	-0.106	0.000	0.000	0.000	0.000
21	C	21	ALA	0	-0.032	-0.014	43.650	-0.149	-0.149	0.000	0.000	0.000	0.000
22	C	22	HIS	0	-0.058	-0.024	40.569	-0.018	-0.018	0.000	0.000	0.000	0.000
23	C	23	GLY	0	0.096	0.051	43.742	0.049	0.049	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.043	-0.032	44.102	0.009	0.009	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.039	-0.014	41.882	0.101	0.101	0.000	0.000	0.000	0.000
26	C	26	THR	0	0.030	0.009	37.870	0.153	0.153	0.000	0.000	0.000	0.000
27	C	27	SER	0	-0.036	-0.004	34.315	-0.018	-0.018	0.000	0.000	0.000	0.000
28	C	28	GLU	-1	-0.933	-0.970	36.227	8.127	8.127	0.000	0.000	0.000	0.000
29	C	29	PRO	0	-0.057	-0.026	31.285	0.083	0.083	0.000	0.000	0.000	0.000
30	C	30	THR	0	0.035	0.013	33.009	-0.189	-0.189	0.000	0.000	0.000	0.000
31	C	31	ASN	0	-0.019	-0.004	30.898	0.098	0.098	0.000	0.000	0.000	0.000
32	C	32	THR	0	0.007	0.008	33.641	-0.259	-0.259	0.000	0.000	0.000	0.000
33	C	33	LEU	0	0.005	0.001	34.569	0.210	0.210	0.000	0.000	0.000	0.000
34	C	34	ARG	1	0.927	0.961	35.318	-8.637	-8.637	0.000	0.000	0.000	0.000
35	C	35	LEU	0	0.012	0.004	33.333	0.150	0.150	0.000	0.000	0.000	0.000
36	C	36	ASP	-1	-0.917	-0.954	32.425	10.151	10.151	0.000	0.000	0.000	0.000
37	C	37	GLY	0	0.011	-0.002	29.648	-0.177	-0.177	0.000	0.000	0.000	0.000
38	C	38	GLY	0	0.010	0.018	29.692	0.318	0.318	0.000	0.000	0.000	0.000
39	C	39	VAL	0	-0.016	-0.017	31.100	-0.219	-0.219	0.000	0.000	0.000	0.000
40	C	40	VAL	0	-0.004	0.006	33.870	-0.208	-0.208	0.000	0.000	0.000	0.000
41	C	41	GLY	0	-0.009	-0.018	36.800	-0.094	-0.094	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.085	-0.035	40.531	0.019	0.019	0.000	0.000	0.000	0.000
43	C	43	GLY	0	0.036	0.022	43.662	0.003	0.003	0.000	0.000	0.000	0.000
44	C	44	ARG	1	0.915	0.941	45.267	-6.832	-6.832	0.000	0.000	0.000	0.000
45	C	45	SER	0	-0.016	-0.022	48.395	0.090	0.090	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.844	-0.919	51.350	5.974	5.974	0.000	0.000	0.000	0.000
47	C	47	ASP	-1	-0.953	-0.953	54.659	5.755	5.755	0.000	0.000	0.000	0.000
48	C	48	ILE	0	-0.114	-0.055	51.112	-0.041	-0.041	0.000	0.000	0.000	0.000
49	C	49	GLY	0	0.056	0.041	52.989	0.074	0.074	0.000	0.000	0.000	0.000
50	C	50	THR	0	-0.001	-0.015	50.672	0.139	0.139	0.000	0.000	0.000	0.000
51	C	51	SER	0	-0.030	-0.015	51.121	-0.136	-0.136	0.000	0.000	0.000	0.000
52	C	52	ASP	-1	-0.878	-0.932	53.026	5.659	5.659	0.000	0.000	0.000	0.000
53	C	53	THR	0	-0.059	-0.047	53.229	-0.069	-0.069	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.017	0.014	55.690	0.024	0.024	0.000	0.000	0.000	0.000
55	C	55	ILE	0	0.065	0.016	56.417	-0.113	-0.113	0.000	0.000	0.000	0.000
56	C	56	SER	0	-0.004	0.001	58.889	-0.076	-0.076	0.000	0.000	0.000	0.000
57	C	57	GLY	0	0.040	0.026	60.368	-0.098	-0.098	0.000	0.000	0.000	0.000
58	C	58	ILE	0	-0.020	-0.001	59.719	-0.084	-0.084	0.000	0.000	0.000	0.000
59	C	59	ILE	0	-0.043	-0.031	62.610	-0.103	-0.103	0.000	0.000	0.000	0.000
60	C	60	GLY	0	0.044	0.034	64.943	-0.086	-0.086	0.000	0.000	0.000	0.000
61	C	61	VAL	0	-0.043	-0.015	65.870	-0.099	-0.099	0.000	0.000	0.000	0.000
62	C	62	TYR	0	-0.014	-0.022	68.428	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	63	GLY	0	0.003	-0.009	71.794	0.023	0.023	0.000	0.000	0.000	0.000
64	C	64	LEU	0	-0.028	-0.008	72.696	-0.037	-0.037	0.000	0.000	0.000	0.000
65	C	65	LEU	0	-0.014	-0.008	75.037	0.043	0.043	0.000	0.000	0.000	0.000
66	C	66	LYS	1	0.899	0.946	78.044	-3.923	-3.923	0.000	0.000	0.000	0.000
67	C	67	PRO	0	0.004	0.002	81.187	-0.020	-0.020	0.000	0.000	0.000	0.000
68	C	68	PHE	0	-0.030	-0.018	84.030	-0.011	-0.011	0.000	0.000	0.000	0.000
69	C	69	ASP	-1	-0.833	-0.911	87.586	3.610	3.610	0.000	0.000	0.000	0.000
70	C	70	TRP	0	0.011	-0.006	91.127	-0.020	-0.020	0.000	0.000	0.000	0.000
71	C	71	ASN	0	0.036	0.000	93.284	-0.022	-0.022	0.000	0.000	0.000	0.000
72	C	72	ALA	0	0.044	0.016	96.922	-0.014	-0.014	0.000	0.000	0.000	0.000
73	C	73	ASN	0	0.000	-0.007	99.426	-0.035	-0.035	0.000	0.000	0.000	0.000
74	C	74	ASP	-1	-0.859	-0.891	99.156	3.257	3.257	0.000	0.000	0.000	0.000
75	C	75	THR	0	-0.003	-0.015	101.234	0.025	0.025	0.000	0.000	0.000	0.000
76	C	76	GLY	0	-0.008	0.011	102.310	-0.016	-0.016	0.000	0.000	0.000	0.000
77	C	77	ARG	1	0.794	0.865	95.817	-3.348	-3.348	0.000	0.000	0.000	0.000
78	C	78	ASN	0	-0.018	-0.005	97.788	0.060	0.060	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.009	-0.002	98.587	-0.036	-0.036	0.000	0.000	0.000	0.000
80	C	80	GLY	0	0.021	-0.002	97.943	0.039	0.039	0.000	0.000	0.000	0.000
81	C	81	GLY	0	-0.023	-0.035	95.741	-0.020	-0.020	0.000	0.000	0.000	0.000
82	C	82	HIS	0	0.003	0.015	93.957	0.009	0.009	0.000	0.000	0.000	0.000
83	C	83	LEU	0	-0.036	-0.022	87.974	0.029	0.029	0.000	0.000	0.000	0.000
84	C	84	LEU	0	-0.027	-0.007	89.830	-0.005	-0.005	0.000	0.000	0.000	0.000
85	C	85	TRP	0	0.031	0.004	80.351	0.012	0.012	0.000	0.000	0.000	0.000
86	C	86	SER	0	-0.027	-0.014	83.993	-0.005	-0.005	0.000	0.000	0.000	0.000
87	C	87	MET	0	0.006	0.022	77.188	0.005	0.005	0.000	0.000	0.000	0.000
88	C	88	PRO	0	0.010	0.002	76.887	0.008	0.008	0.000	0.000	0.000	0.000
89	C	89	VAL	0	-0.020	-0.006	73.972	0.021	0.021	0.000	0.000	0.000	0.000
90	C	90	HIS	1	0.827	0.898	70.861	-4.439	-4.439	0.000	0.000	0.000	0.000
91	C	91	PRO	0	0.071	0.044	67.224	-0.047	-0.047	0.000	0.000	0.000	0.000
92	C	92	GLN	0	-0.031	-0.020	66.423	-0.054	-0.054	0.000	0.000	0.000	0.000
93	C	93	VAL	0	0.025	0.018	69.947	-0.042	-0.042	0.000	0.000	0.000	0.000
94	C	94	ASP	-1	-0.780	-0.883	73.486	4.286	4.286	0.000	0.000	0.000	0.000
95	C	95	LYS	1	0.987	0.985	72.286	-4.481	-4.481	0.000	0.000	0.000	0.000
96	C	96	ASP	-1	-0.940	-0.965	76.167	4.039	4.039	0.000	0.000	0.000	0.000
97	C	97	GLN	0	-0.006	-0.016	78.298	-0.059	-0.059	0.000	0.000	0.000	0.000
98	C	98	VAL	0	-0.005	0.010	73.959	0.018	0.018	0.000	0.000	0.000	0.000
99	C	99	ILE	0	0.016	0.013	77.088	-0.040	-0.040	0.000	0.000	0.000	0.000
100	C	100	GLN	0	0.002	-0.019	76.369	0.051	0.051	0.000	0.000	0.000	0.000
101	C	101	VAL	0	0.016	0.011	76.270	-0.049	-0.049	0.000	0.000	0.000	0.000
102	C	102	MET	0	0.015	0.015	76.693	0.039	0.039	0.000	0.000	0.000	0.000
103	C	103	THR	0	0.003	0.000	76.329	-0.025	-0.025	0.000	0.000	0.000	0.000
104	C	104	GLN	0	0.040	0.014	77.971	0.061	0.061	0.000	0.000	0.000	0.000
105	C	105	SER	0	0.023	0.003	76.189	0.034	0.034	0.000	0.000	0.000	0.000
106	C	106	LYS	1	0.758	0.894	72.577	-4.402	-4.402	0.000	0.000	0.000	0.000
107	C	107	LEU	0	0.000	0.008	69.108	-0.035	-0.035	0.000	0.000	0.000	0.000
108	C	108	THR	0	-0.036	-0.019	73.323	-0.022	-0.022	0.000	0.000	0.000	0.000
109	C	109	GLN	0	-0.013	-0.002	71.840	0.121	0.121	0.000	0.000	0.000	0.000
110	C	110	TYR	0	0.028	-0.004	71.766	-0.062	-0.062	0.000	0.000	0.000	0.000
111	C	111	TYR	0	-0.017	-0.005	71.429	0.079	0.079	0.000	0.000	0.000	0.000
112	C	112	LEU	0	-0.045	-0.018	67.847	-0.042	-0.042	0.000	0.000	0.000	0.000
113	C	113	PRO	0	0.041	0.036	69.688	0.041	0.041	0.000	0.000	0.000	0.000
114	C	114	PRO	0	0.101	0.042	65.548	0.046	0.046	0.000	0.000	0.000	0.000
115	C	115	ILE	0	0.033	0.020	65.148	0.080	0.080	0.000	0.000	0.000	0.000
116	C	116	SER	0	-0.008	0.008	66.150	0.047	0.047	0.000	0.000	0.000	0.000
117	C	117	VAL	0	-0.012	-0.011	62.699	0.041	0.041	0.000	0.000	0.000	0.000
118	C	118	VAL	0	0.042	0.017	59.977	0.071	0.071	0.000	0.000	0.000	0.000
119	C	119	SER	0	0.020	-0.015	61.228	0.085	0.085	0.000	0.000	0.000	0.000
120	C	120	SER	0	-0.056	-0.008	63.020	-0.010	-0.010	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.035	-0.013	57.664	0.025	0.025	0.000	0.000	0.000	0.000
122	C	122	TYR	0	0.015	0.006	55.004	0.149	0.149	0.000	0.000	0.000	0.000
123	C	123	ALA	0	-0.028	-0.009	59.141	-0.095	-0.095	0.000	0.000	0.000	0.000
124	C	124	TYR	0	-0.028	-0.023	59.198	-0.118	-0.118	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.022	-0.016	61.932	0.024	0.024	0.000	0.000	0.000	0.000
126	C	126	ARG	1	0.903	0.958	62.771	-5.148	-5.148	0.000	0.000	0.000	0.000
127	C	127	GLY	0	0.061	0.040	65.644	0.061	0.061	0.000	0.000	0.000	0.000
128	C	128	SER	0	-0.055	-0.051	67.915	-0.085	-0.085	0.000	0.000	0.000	0.000
129	C	129	ILE	0	-0.029	-0.014	69.939	0.062	0.062	0.000	0.000	0.000	0.000
130	C	130	LYS	1	0.897	0.954	70.466	-4.671	-4.671	0.000	0.000	0.000	0.000
131	C	131	TYR	0	0.043	0.008	74.176	0.027	0.027	0.000	0.000	0.000	0.000
132	C	132	LYS	1	0.890	0.970	75.500	-4.330	-4.330	0.000	0.000	0.000	0.000
133	C	133	PHE	0	-0.005	-0.005	78.696	0.003	0.003	0.000	0.000	0.000	0.000
134	C	134	LEU	0	0.025	0.019	81.221	-0.017	-0.017	0.000	0.000	0.000	0.000
135	C	135	PHE	0	-0.019	-0.021	83.638	-0.021	-0.021	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.004	0.009	87.416	0.006	0.006	0.000	0.000	0.000	0.000
137	C	137	ASN	0	-0.021	-0.011	89.377	-0.011	-0.011	0.000	0.000	0.000	0.000
138	C	138	ASN	0	0.022	-0.003	91.616	0.004	0.004	0.000	0.000	0.000	0.000
139	C	139	PRO	0	0.029	-0.011	94.142	-0.014	-0.014	0.000	0.000	0.000	0.000
140	C	140	ARG	1	0.870	0.958	96.045	-3.317	-3.317	0.000	0.000	0.000	0.000
141	C	141	HIS	0	0.033	0.023	95.041	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	142	ASN	0	0.022	0.008	95.829	0.049	0.049	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.050	0.027	93.986	-0.021	-0.021	0.000	0.000	0.000	0.000
144	C	144	ARG	1	0.924	0.966	92.918	-3.451	-3.451	0.000	0.000	0.000	0.000
145	C	145	LEU	0	0.014	0.016	88.770	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	146	LEU	0	0.002	0.006	88.272	0.011	0.011	0.000	0.000	0.000	0.000
147	C	147	VAL	0	0.007	0.005	83.260	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	148	ALA	0	-0.005	-0.010	84.254	0.012	0.012	0.000	0.000	0.000	0.000
149	C	149	TYR	0	0.040	0.000	75.209	0.030	0.030	0.000	0.000	0.000	0.000
150	C	150	ILE	0	-0.019	-0.026	81.231	-0.018	-0.018	0.000	0.000	0.000	0.000
151	C	151	PRO	0	0.031	0.013	78.165	0.035	0.035	0.000	0.000	0.000	0.000
152	C	152	GLY	0	0.047	0.019	77.880	-0.042	-0.042	0.000	0.000	0.000	0.000
153	C	153	ILE	0	-0.053	-0.018	78.971	-0.049	-0.049	0.000	0.000	0.000	0.000
154	C	154	SER	0	0.008	-0.008	78.069	0.037	0.037	0.000	0.000	0.000	0.000
155	C	155	SER	0	-0.031	-0.021	80.437	-0.010	-0.010	0.000	0.000	0.000	0.000
156	C	156	ASP	-1	-0.840	-0.933	83.866	3.726	3.726	0.000	0.000	0.000	0.000
157	C	157	ASN	0	0.012	0.012	86.325	-0.089	-0.089	0.000	0.000	0.000	0.000
158	C	158	ARG	1	0.901	0.949	88.355	-3.646	-3.646	0.000	0.000	0.000	0.000
159	C	159	LEU	0	0.002	0.020	86.217	-0.011	-0.011	0.000	0.000	0.000	0.000
160	C	160	THR	0	0.062	0.028	89.865	-0.019	-0.019	0.000	0.000	0.000	0.000
161	C	161	LEU	0	0.103	0.060	91.492	0.031	0.031	0.000	0.000	0.000	0.000
162	C	162	GLU	-1	-0.967	-0.996	92.367	3.348	3.348	0.000	0.000	0.000	0.000
163	C	163	ARG	1	0.847	0.905	90.194	-3.528	-3.528	0.000	0.000	0.000	0.000
164	C	164	ALA	0	0.032	0.022	87.898	0.034	0.034	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.921	0.969	87.622	-3.395	-3.395	0.000	0.000	0.000	0.000
166	C	166	ASN	0	-0.048	-0.023	88.741	-0.010	-0.010	0.000	0.000	0.000	0.000
167	C	167	SER	0	-0.019	-0.006	83.376	0.042	0.042	0.000	0.000	0.000	0.000
168	C	168	ALA	0	0.036	0.026	80.922	-0.029	-0.029	0.000	0.000	0.000	0.000
169	C	169	HIS	0	-0.050	-0.027	82.888	-0.017	-0.017	0.000	0.000	0.000	0.000
170	C	170	VAL	0	0.017	0.022	82.503	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	VAL	0	0.000	-0.018	85.596	-0.028	-0.028	0.000	0.000	0.000	0.000
172	C	172	PHE	0	0.008	0.022	86.734	0.003	0.003	0.000	0.000	0.000	0.000
173	C	173	SER	0	-0.022	-0.025	88.724	-0.060	-0.060	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.030	-0.008	89.954	0.031	0.031	0.000	0.000	0.000	0.000
175	C	175	ASN	0	-0.014	-0.018	91.926	-0.044	-0.044	0.000	0.000	0.000	0.000
176	C	176	GLU	-1	-0.925	-0.958	92.741	3.441	3.441	0.000	0.000	0.000	0.000
177	C	177	VAL	0	-0.021	0.002	86.804	0.040	0.040	0.000	0.000	0.000	0.000
178	C	178	SER	0	0.014	-0.004	86.493	-0.022	-0.022	0.000	0.000	0.000	0.000
179	C	179	GLU	-1	-0.928	-0.967	80.233	4.090	4.090	0.000	0.000	0.000	0.000
180	C	180	PHE	0	-0.013	-0.006	82.155	-0.014	-0.014	0.000	0.000	0.000	0.000
181	C	181	VAL	0	0.010	-0.005	76.065	0.024	0.024	0.000	0.000	0.000	0.000
182	C	182	PHE	0	-0.005	-0.001	79.304	-0.023	-0.023	0.000	0.000	0.000	0.000
183	C	183	THR	0	0.012	-0.013	73.561	0.029	0.029	0.000	0.000	0.000	0.000
184	C	184	VAL	0	-0.059	-0.002	74.753	-0.031	-0.031	0.000	0.000	0.000	0.000
185	C	185	PRO	0	0.047	0.010	74.322	0.060	0.060	0.000	0.000	0.000	0.000
186	C	186	TYR	0	0.012	0.009	67.895	0.011	0.011	0.000	0.000	0.000	0.000
187	C	187	ILE	0	-0.074	-0.038	72.440	0.009	0.009	0.000	0.000	0.000	0.000
188	C	188	THR	0	-0.038	-0.011	69.737	-0.057	-0.057	0.000	0.000	0.000	0.000
189	C	189	ASP	-1	-0.883	-0.938	72.057	4.508	4.508	0.000	0.000	0.000	0.000
190	C	190	THR	0	0.010	-0.003	66.313	0.075	0.075	0.000	0.000	0.000	0.000
191	C	191	MET	0	-0.005	-0.017	62.092	-0.019	-0.019	0.000	0.000	0.000	0.000
192	C	192	TRP	0	-0.006	0.001	59.207	0.003	0.003	0.000	0.000	0.000	0.000
193	C	193	TRP	0	-0.013	-0.023	64.484	-0.043	-0.043	0.000	0.000	0.000	0.000
194	C	194	PRO	0	0.015	-0.001	64.865	0.063	0.063	0.000	0.000	0.000	0.000
195	C	195	ARG	1	0.835	0.923	61.489	-5.300	-5.300	0.000	0.000	0.000	0.000
196	C	196	LYS	1	0.825	0.911	66.573	-4.357	-4.357	0.000	0.000	0.000	0.000
197	C	197	TYR	0	-0.008	-0.025	68.629	-0.054	-0.054	0.000	0.000	0.000	0.000
198	C	198	GLY	0	0.015	-0.008	64.993	0.068	0.068	0.000	0.000	0.000	0.000
199	C	199	GLY	0	0.034	0.017	63.929	0.042	0.042	0.000	0.000	0.000	0.000
200	C	200	PRO	0	0.006	-0.004	63.349	-0.089	-0.089	0.000	0.000	0.000	0.000
201	C	201	GLN	0	-0.020	-0.028	66.388	0.077	0.077	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.046	0.037	69.051	-0.010	-0.010	0.000	0.000	0.000	0.000
203	C	203	ALA	0	-0.014	0.004	63.663	0.008	0.008	0.000	0.000	0.000	0.000
204	C	204	GLY	0	0.001	-0.014	64.117	0.045	0.045	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.846	-0.886	65.119	4.648	4.648	0.000	0.000	0.000	0.000
206	C	206	PHE	0	0.057	0.031	68.301	-0.019	-0.019	0.000	0.000	0.000	0.000
207	C	207	VAL	0	-0.017	-0.016	70.500	-0.048	-0.048	0.000	0.000	0.000	0.000
208	C	208	ALA	0	-0.022	0.001	72.156	0.057	0.057	0.000	0.000	0.000	0.000
209	C	209	PRO	0	0.052	0.041	71.971	-0.052	-0.052	0.000	0.000	0.000	0.000
210	C	210	SER	0	-0.012	-0.012	74.641	-0.048	-0.048	0.000	0.000	0.000	0.000
211	C	211	TYR	0	0.000	0.022	77.461	0.033	0.033	0.000	0.000	0.000	0.000
212	C	212	ILE	0	-0.002	0.021	79.388	-0.012	-0.012	0.000	0.000	0.000	0.000
213	C	213	CYS	0	-0.063	-0.020	81.462	-0.032	-0.032	0.000	0.000	0.000	0.000
214	C	214	MET	0	0.014	0.025	85.132	-0.010	-0.010	0.000	0.000	0.000	0.000
215	C	215	PHE	0	0.012	-0.015	87.362	-0.021	-0.021	0.000	0.000	0.000	0.000
216	C	216	ILE	0	-0.005	0.015	91.017	0.017	0.017	0.000	0.000	0.000	0.000
217	C	217	LEU	0	-0.046	-0.005	93.369	-0.027	-0.027	0.000	0.000	0.000	0.000
218	C	218	ASN	0	-0.030	-0.021	95.460	-0.051	-0.051	0.000	0.000	0.000	0.000
219	C	219	PRO	0	0.045	0.011	96.643	0.038	0.038	0.000	0.000	0.000	0.000
220	C	220	LEU	0	-0.027	0.001	94.843	-0.008	-0.008	0.000	0.000	0.000	0.000
221	C	221	VAL	0	-0.025	0.001	97.576	-0.038	-0.038	0.000	0.000	0.000	0.000
222	C	222	ALA	0	0.026	-0.009	99.183	0.037	0.037	0.000	0.000	0.000	0.000
223	C	223	MET	0	-0.033	-0.004	100.943	-0.016	-0.016	0.000	0.000	0.000	0.000
224	C	224	GLU	-1	-0.851	-0.939	103.516	3.047	3.047	0.000	0.000	0.000	0.000
225	C	225	SER	0	-0.081	-0.037	104.454	-0.005	-0.005	0.000	0.000	0.000	0.000
226	C	226	VAL	0	-0.016	-0.021	98.538	0.031	0.031	0.000	0.000	0.000	0.000
227	C	227	PRO	0	-0.004	0.009	96.383	-0.017	-0.017	0.000	0.000	0.000	0.000
228	C	228	SER	0	0.075	0.035	98.418	0.007	0.007	0.000	0.000	0.000	0.000
229	C	229	ILE	0	-0.039	-0.011	93.369	0.002	0.002	0.000	0.000	0.000	0.000
230	C	230	VAL	0	0.000	0.014	90.894	0.010	0.010	0.000	0.000	0.000	0.000
231	C	231	THR	0	-0.011	-0.012	86.819	0.006	0.006	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.007	-0.002	84.988	0.011	0.011	0.000	0.000	0.000	0.000
233	C	233	VAL	0	0.004	-0.017	80.483	0.018	0.018	0.000	0.000	0.000	0.000
234	C	234	PRO	0	-0.018	0.004	80.082	0.028	0.028	0.000	0.000	0.000	0.000
235	C	235	MET	0	-0.012	-0.009	75.783	0.061	0.061	0.000	0.000	0.000	0.000
236	C	236	ILE	0	-0.025	-0.010	72.042	-0.020	-0.020	0.000	0.000	0.000	0.000
237	C	237	ALA	0	0.010	0.005	69.924	0.040	0.040	0.000	0.000	0.000	0.000
238	C	238	ALA	0	0.012	0.004	66.489	-0.054	-0.054	0.000	0.000	0.000	0.000
239	C	239	GLY	0	0.001	-0.007	68.471	-0.023	-0.023	0.000	0.000	0.000	0.000
240	C	240	ASP	-1	-0.923	-0.972	66.249	4.856	4.856	0.000	0.000	0.000	0.000
241	C	241	ASP	-1	-0.856	-0.891	64.884	4.800	4.800	0.000	0.000	0.000	0.000
242	C	242	PHE	0	-0.050	-0.024	64.103	0.018	0.018	0.000	0.000	0.000	0.000
243	C	243	GLU	-1	-0.867	-0.932	60.019	5.452	5.452	0.000	0.000	0.000	0.000
244	C	244	VAL	0	-0.052	-0.044	58.458	-0.084	-0.084	0.000	0.000	0.000	0.000
245	C	245	ALA	0	0.004	0.012	57.693	0.096	0.096	0.000	0.000	0.000	0.000
246	C	246	VAL	0	0.005	-0.005	54.899	0.106	0.106	0.000	0.000	0.000	0.000
247	C	247	PRO	0	0.033	0.033	52.430	-0.114	-0.114	0.000	0.000	0.000	0.000
248	C	248	ALA	0	-0.001	0.003	55.393	0.033	0.033	0.000	0.000	0.000	0.000
249	C	249	GLN	0	-0.016	-0.015	57.401	0.096	0.096	0.000	0.000	0.000	0.000
250	C	250	PRO	0	0.044	0.031	57.544	-0.103	-0.103	0.000	0.000	0.000	0.000
251	C	251	ALA	0	-0.011	0.009	60.647	-0.028	-0.028	0.000	0.000	0.000	0.000
252	C	252	VAL	0	-0.058	-0.023	63.183	-0.089	-0.089	0.000	0.000	0.000	0.000
253	C	253	GLY	0	0.031	0.010	62.822	0.103	0.103	0.000	0.000	0.000	0.000
254	C	254	LEU	0	-0.033	-0.020	60.445	-0.067	-0.067	0.000	0.000	0.000	0.000
255	C	255	SER	0	0.052	0.025	64.539	0.004	0.004	0.000	0.000	0.000	0.000
256	C	256	ARG	1	0.931	0.968	60.133	-5.310	-5.310	0.000	0.000	0.000	0.000
257	C	257	ASN	0	0.012	-0.008	64.888	-0.091	-0.091	0.000	0.000	0.000	0.000
258	C	258	ILE	0	0.024	0.023	67.119	0.043	0.043	0.000	0.000	0.000	0.000
259	C	259	ASP	-1	-0.814	-0.895	68.471	4.566	4.566	0.000	0.000	0.000	0.000
260	C	260	VAL	0	-0.002	-0.011	68.545	0.072	0.072	0.000	0.000	0.000	0.000
261	C	261	ILE	0	-0.032	-0.005	68.340	-0.063	-0.063	0.000	0.000	0.000	0.000
262	C	262	TYR	0	0.013	0.004	69.641	0.057	0.057	0.000	0.000	0.000	0.000
263	C	263	PRO	0	0.014	0.008	70.408	0.011	0.011	0.000	0.000	0.000	0.000
264	C	264	LYS	1	1.009	0.981	70.049	-4.692	-4.692	0.000	0.000	0.000	0.000
265	C	265	ASP	-1	-0.899	-0.952	72.031	4.488	4.488	0.000	0.000	0.000	0.000
266	C	266	SER	0	-0.079	-0.037	74.415	-0.035	-0.035	0.000	0.000	0.000	0.000
267	C	267	ILE	0	-0.025	0.003	76.129	-0.056	-0.056	0.000	0.000	0.000	0.000
268	C	268	ILE	0	-0.016	0.007	78.553	-0.024	-0.024	0.000	0.000	0.000	0.000
269	C	269	SER	0	-0.013	-0.014	82.272	-0.007	-0.007	0.000	0.000	0.000	0.000
270	C	270	PHE	0	0.029	0.016	85.233	-0.015	-0.015	0.000	0.000	0.000	0.000
271	C	271	LYS	1	0.939	0.983	88.255	-3.561	-3.561	0.000	0.000	0.000	0.000
272	C	272	SER	0	0.042	0.009	89.507	-0.009	-0.009	0.000	0.000	0.000	0.000
273	C	273	GLY	0	-0.017	-0.008	90.960	-0.025	-0.025	0.000	0.000	0.000	0.000
274	C	274	TYR	0	-0.054	-0.019	92.752	-0.028	-0.028	0.000	0.000	0.000	0.000
275	C	275	PHE	0	-0.019	-0.007	88.686	0.013	0.013	0.000	0.000	0.000	0.000
276	C	276	PRO	0	0.001	-0.006	92.087	-0.008	-0.008	0.000	0.000	0.000	0.000
277	C	277	VAL	0	0.003	0.004	91.262	-0.032	-0.032	0.000	0.000	0.000	0.000
278	C	278	TYR	0	0.017	0.007	93.981	0.018	0.018	0.000	0.000	0.000	0.000
279	C	279	VAL	0	-0.030	-0.003	94.151	0.001	0.001	0.000	0.000	0.000	0.000
280	C	280	GLY	0	0.050	0.008	96.724	-0.028	-0.028	0.000	0.000	0.000	0.000
281	C	281	SER	0	0.002	0.030	99.943	0.019	0.019	0.000	0.000	0.000	0.000
282	C	282	TRP	0	0.013	0.000	100.439	-0.011	-0.011	0.000	0.000	0.000	0.000
283	C	283	HIS	0	0.078	0.043	104.199	0.020	0.020	0.000	0.000	0.000	0.000
284	C	284	SER	0	-0.010	-0.003	104.070	-0.021	-0.021	0.000	0.000	0.000	0.000
285	C	285	PHE	0	-0.014	-0.004	97.034	0.027	0.027	0.000	0.000	0.000	0.000
286	C	286	PHE	0	-0.054	-0.044	98.981	0.000	0.000	0.000	0.000	0.000	0.000
287	C	287	ASP	-1	-0.856	-0.921	104.371	3.011	3.011	0.000	0.000	0.000	0.000
288	C	288	SER	0	-0.093	-0.045	104.258	-0.020	-0.020	0.000	0.000	0.000	0.000
289	C	289	THR	0	0.034	0.018	103.566	-0.015	-0.015	0.000	0.000	0.000	0.000
290	C	290	LYS	1	0.733	0.868	98.986	-3.266	-3.266	0.000	0.000	0.000	0.000
291	C	291	ALA	0	0.017	0.019	96.536	-0.014	-0.014	0.000	0.000	0.000	0.000
292	C	292	ILE	0	-0.017	-0.020	95.427	0.034	0.034	0.000	0.000	0.000	0.000
293	C	293	LEU	0	0.002	0.010	90.708	-0.014	-0.014	0.000	0.000	0.000	0.000
294	C	294	ARG	1	0.806	0.880	95.201	-3.207	-3.207	0.000	0.000	0.000	0.000
295	C	295	TYR	0	0.043	0.017	95.911	0.033	0.033	0.000	0.000	0.000	0.000
296	C	296	GLY	0	-0.008	-0.004	97.494	-0.007	-0.007	0.000	0.000	0.000	0.000
297	C	297	ALA	0	0.026	0.016	101.209	0.001	0.001	0.000	0.000	0.000	0.000
298	C	298	VAL	0	0.006	0.025	104.552	-0.036	-0.036	0.000	0.000	0.000	0.000
299	C	299	SER	0	-0.004	-0.024	104.473	0.046	0.046	0.000	0.000	0.000	0.000
300	C	300	ASP	-1	-0.827	-0.930	102.982	3.110	3.110	0.000	0.000	0.000	0.000
301	C	301	HIS	0	-0.088	-0.021	100.860	0.012	0.012	0.000	0.000	0.000	0.000
302	C	302	ILE	0	0.019	0.003	96.552	0.015	0.015	0.000	0.000	0.000	0.000
303	C	303	ALA	0	0.028	0.015	93.145	0.010	0.010	0.000	0.000	0.000	0.000
304	C	304	GLN	0	-0.012	-0.007	93.113	-0.027	-0.027	0.000	0.000	0.000	0.000
305	C	305	LEU	0	-0.006	-0.005	87.108	0.026	0.026	0.000	0.000	0.000	0.000
306	C	306	GLY	0	-0.044	-0.031	86.489	-0.026	-0.026	0.000	0.000	0.000	0.000
307	C	307	ASN	0	-0.034	-0.028	82.361	-0.045	-0.045	0.000	0.000	0.000	0.000
308	C	308	ILE	0	-0.005	0.003	83.025	0.037	0.037	0.000	0.000	0.000	0.000
309	C	309	PRO	0	0.003	0.010	78.714	-0.025	-0.025	0.000	0.000	0.000	0.000
310	C	310	ALA	0	0.031	-0.002	80.436	-0.013	-0.013	0.000	0.000	0.000	0.000
311	C	311	ASN	0	-0.019	-0.008	74.187	-0.049	-0.049	0.000	0.000	0.000	0.000
312	C	312	VAL	0	-0.016	0.007	77.046	0.047	0.047	0.000	0.000	0.000	0.000
313	C	313	ASN	0	0.039	0.012	77.427	-0.094	-0.094	0.000	0.000	0.000	0.000
314	C	314	ARG	1	0.932	0.966	80.066	-3.730	-3.730	0.000	0.000	0.000	0.000
315	C	315	LYS	1	0.930	0.963	82.109	-3.995	-3.995	0.000	0.000	0.000	0.000
316	C	316	ALA	0	0.011	0.034	80.209	0.004	0.004	0.000	0.000	0.000	0.000
317	C	317	PHE	0	-0.033	-0.009	81.218	-0.068	-0.068	0.000	0.000	0.000	0.000
318	C	318	TRP	0	0.022	-0.005	80.550	0.064	0.064	0.000	0.000	0.000	0.000
319	C	319	ILE	0	0.014	0.006	78.082	-0.044	-0.044	0.000	0.000	0.000	0.000
320	C	320	VAL	0	-0.033	-0.012	80.914	0.023	0.023	0.000	0.000	0.000	0.000
321	C	321	VAL	0	-0.038	-0.017	76.745	0.039	0.039	0.000	0.000	0.000	0.000
322	C	322	GLY	0	-0.002	0.000	79.131	0.032	0.032	0.000	0.000	0.000	0.000
323	C	323	ASP	-1	-0.917	-0.957	80.816	3.923	3.923	0.000	0.000	0.000	0.000
324	C	324	THR	0	-0.018	-0.032	83.955	-0.030	-0.030	0.000	0.000	0.000	0.000
325	C	325	ILE	0	-0.018	-0.006	86.632	-0.019	-0.019	0.000	0.000	0.000	0.000
326	C	326	LYS	1	0.906	0.950	88.241	-3.645	-3.645	0.000	0.000	0.000	0.000
327	C	327	PHE	0	0.004	-0.015	91.011	-0.033	-0.033	0.000	0.000	0.000	0.000
328	C	328	LYS	1	0.938	0.973	94.676	-3.298	-3.298	0.000	0.000	0.000	0.000
329	C	329	THR	0	-0.016	-0.001	94.392	-0.014	-0.014	0.000	0.000	0.000	0.000
330	C	330	LYS	1	0.949	0.971	97.331	-3.159	-3.159	0.000	0.000	0.000	0.000
331	C	331	LEU	0	-0.011	0.004	94.466	0.008	0.008	0.000	0.000	0.000	0.000
332	C	332	ASP	-1	-0.872	-0.918	97.906	3.213	3.213	0.000	0.000	0.000	0.000
333	C	333	LYS	1	0.885	0.932	96.825	-3.324	-3.324	0.000	0.000	0.000	0.000
334	C	334	ILE	0	0.006	0.020	94.342	-0.036	-0.036	0.000	0.000	0.000	0.000
335	C	335	ASN	0	-0.045	-0.034	97.253	0.004	0.004	0.000	0.000	0.000	0.000
336	C	336	GLY	0	0.022	0.012	96.602	0.018	0.018	0.000	0.000	0.000	0.000
337	C	337	THR	0	-0.012	0.007	92.224	0.045	0.045	0.000	0.000	0.000	0.000
338	C	338	GLU	-1	-0.868	-0.949	91.711	3.399	3.399	0.000	0.000	0.000	0.000
339	C	339	TRP	0	-0.016	-0.016	87.701	0.029	0.029	0.000	0.000	0.000	0.000
340	C	340	PHE	0	0.032	0.009	93.293	-0.042	-0.042	0.000	0.000	0.000	0.000
341	C	341	ILE	0	-0.041	-0.012	92.307	0.046	0.046	0.000	0.000	0.000	0.000
342	C	342	PRO	0	0.023	0.017	94.089	-0.039	-0.039	0.000	0.000	0.000	0.000
343	C	343	GLU	-1	-0.898	-0.964	96.591	3.216	3.216	0.000	0.000	0.000	0.000
344	C	344	GLY	0	0.021	0.011	96.141	-0.010	-0.010	0.000	0.000	0.000	0.000
345	C	345	GLU	-1	-0.936	-0.970	93.747	3.444	3.444	0.000	0.000	0.000	0.000
346	C	346	TYR	0	-0.009	0.002	90.486	0.056	0.056	0.000	0.000	0.000	0.000
347	C	347	THR	0	-0.015	-0.018	85.960	-0.022	-0.022	0.000	0.000	0.000	0.000
348	C	348	LEU	0	0.006	0.021	87.611	0.002	0.002	0.000	0.000	0.000	0.000
349	C	349	GLY	0	-0.019	0.007	84.373	0.038	0.038	0.000	0.000	0.000	0.000
350	C	350	TYR	0	0.043	0.015	80.549	0.042	0.042	0.000	0.000	0.000	0.000
351	C	351	GLY	0	0.014	-0.003	85.394	-0.054	-0.054	0.000	0.000	0.000	0.000
352	C	352	VAL	0	-0.001	0.007	86.134	0.052	0.052	0.000	0.000	0.000	0.000
353	C	353	VAL	0	0.007	-0.004	86.521	-0.040	-0.040	0.000	0.000	0.000	0.000
354	C	354	TRP	0	0.019	0.013	89.318	0.006	0.006	0.000	0.000	0.000	0.000
355	C	355	ARG	1	0.922	0.947	86.398	-3.717	-3.717	0.000	0.000	0.000	0.000
356	C	356	ASP	-1	-0.900	-0.939	93.455	3.271	3.271	0.000	0.000	0.000	0.000
357	C	357	GLY	0	0.048	0.026	96.638	-0.012	-0.012	0.000	0.000	0.000	0.000
358	C	358	ALA	0	-0.061	-0.036	93.818	0.040	0.040	0.000	0.000	0.000	0.000
359	C	359	TYR	0	-0.031	0.002	93.467	0.040	0.040	0.000	0.000	0.000	0.000
360	C	360	ALA	0	-0.013	-0.009	90.244	0.001	0.001	0.000	0.000	0.000	0.000
361	C	361	TYR	0	0.054	0.021	92.258	0.013	0.013	0.000	0.000	0.000	0.000
362	C	362	MET	0	-0.002	0.009	86.250	0.028	0.028	0.000	0.000	0.000	0.000
363	C	363	VAL	0	-0.019	-0.001	91.213	-0.035	-0.035	0.000	0.000	0.000	0.000
364	C	364	PRO	0	0.000	0.010	90.474	0.056	0.056	0.000	0.000	0.000	0.000
365	C	365	TYR	0	0.024	-0.002	88.253	-0.030	-0.030	0.000	0.000	0.000	0.000
366	C	366	PRO	0	0.029	0.001	88.611	0.033	0.033	0.000	0.000	0.000	0.000
367	C	367	LEU	0	0.005	0.009	81.878	0.028	0.028	0.000	0.000	0.000	0.000
368	C	368	THR	0	-0.005	-0.007	85.301	0.015	0.015	0.000	0.000	0.000	0.000
369	C	369	PRO	0	0.090	0.035	82.302	-0.008	-0.008	0.000	0.000	0.000	0.000
370	C	370	LEU	0	-0.035	-0.002	83.986	0.013	0.013	0.000	0.000	0.000	0.000
371	C	371	GLY	0	0.018	-0.003	87.117	-0.028	-0.028	0.000	0.000	0.000	0.000
372	C	372	GLU	-1	-0.930	-0.961	79.674	4.072	4.072	0.000	0.000	0.000	0.000
373	C	373	LYS	1	0.922	0.967	83.151	-3.892	-3.892	0.000	0.000	0.000	0.000
374	C	374	ILE	0	-0.003	0.001	85.624	-0.010	-0.010	0.000	0.000	0.000	0.000
375	C	375	ALA	0	0.014	0.021	85.960	-0.031	-0.031	0.000	0.000	0.000	0.000
376	C	376	GLN	0	0.049	0.026	81.776	0.030	0.030	0.000	0.000	0.000	0.000
377	C	377	TYR	0	-0.006	-0.012	85.309	0.007	0.007	0.000	0.000	0.000	0.000
378	C	378	THR	0	0.022	-0.004	88.047	-0.041	-0.041	0.000	0.000	0.000	0.000
379	C	379	ALA	0	0.020	0.011	85.872	-0.028	-0.028	0.000	0.000	0.000	0.000
380	C	380	SER	0	-0.054	-0.030	85.682	0.021	0.021	0.000	0.000	0.000	0.000
381	C	381	LEU	0	-0.023	0.006	87.495	-0.018	-0.018	0.000	0.000	0.000	0.000
382	C	382	LEU	0	-0.009	0.000	90.152	-0.036	-0.036	0.000	0.000	0.000	0.000
383	C	383	ALA	0	-0.056	-0.017	86.745	-0.008	-0.008	0.000	0.000	0.000	0.000
384	C	384	SER	0	-0.020	-0.010	88.772	0.017	0.017	0.000	0.000	0.000	0.000
385	C	385	ASN	0	-0.067	-0.030	90.837	-0.004	-0.004	0.000	0.000	0.000	0.000
386	C	386	THR	0	0.005	0.000	93.126	-0.037	-0.037	0.000	0.000	0.000	0.000
387	C	387	ALA	0	0.046	0.023	95.666	-0.011	-0.011	0.000	0.000	0.000	0.000
388	C	388	ILE	0	0.090	0.035	98.745	0.016	0.016	0.000	0.000	0.000	0.000
389	C	389	SER	0	-0.014	-0.017	99.887	0.015	0.015	0.000	0.000	0.000	0.000
390	C	390	GLN	0	-0.033	-0.026	98.391	-0.035	-0.035	0.000	0.000	0.000	0.000
391	C	391	ILE	0	0.029	0.017	94.247	0.025	0.025	0.000	0.000	0.000	0.000
392	C	392	ARG	1	0.968	1.004	96.695	-3.126	-3.126	0.000	0.000	0.000	0.000
393	C	393	PRO	0	-0.035	-0.026	97.836	-0.002	-0.002	0.000	0.000	0.000	0.000
394	C	394	TYR	0	0.007	0.004	92.970	0.007	0.007	0.000	0.000	0.000	0.000
395	C	395	ILE	0	-0.016	0.000	93.745	0.042	0.042	0.000	0.000	0.000	0.000
396	C	396	PRO	0	0.023	0.014	93.296	-0.040	-0.040	0.000	0.000	0.000	0.000
397	C	397	ASP	-1	-0.782	-0.899	96.353	3.245	3.245	0.000	0.000	0.000	0.000
398	C	398	TYR	0	-0.070	-0.054	99.253	0.023	0.023	0.000	0.000	0.000	0.000
399	C	399	ILE	0	-0.032	-0.002	100.255	-0.024	-0.024	0.000	0.000	0.000	0.000
400	C	400	VAL	0	-0.001	-0.015	101.585	-0.036	-0.036	0.000	0.000	0.000	0.000
401	C	401	ASP	-1	-0.876	-0.913	100.793	3.226	3.226	0.000	0.000	0.000	0.000
402	C	402	SER	0	-0.056	-0.021	95.950	-0.002	-0.002	0.000	0.000	0.000	0.000
403	C	403	ALA	0	-0.009	-0.010	95.010	-0.012	-0.012	0.000	0.000	0.000	0.000
404	C	404	ALA	0	0.018	0.009	95.176	0.015	0.015	0.000	0.000	0.000	0.000
405	C	405	SER	0	-0.014	-0.016	89.668	0.006	0.006	0.000	0.000	0.000	0.000
406	C	406	LYS	1	0.922	0.951	85.428	-3.827	-3.827	0.000	0.000	0.000	0.000
407	C	407	ASP	-1	-0.814	-0.916	87.111	3.714	3.714	0.000	0.000	0.000	0.000
408	C	408	ASN	0	-0.007	0.016	86.016	-0.040	-0.040	0.000	0.000	0.000	0.000
409	C	409	ILE	0	-0.006	-0.003	85.461	0.025	0.025	0.000	0.000	0.000	0.000
410	C	410	LEU	0	-0.030	-0.015	79.717	-0.002	-0.002	0.000	0.000	0.000	0.000
411	C	411	TRP	0	0.036	0.010	81.896	0.003	0.003	0.000	0.000	0.000	0.000
412	C	412	SER	0	-0.016	-0.016	75.871	0.037	0.037	0.000	0.000	0.000	0.000
413	C	413	PRO	0	0.021	0.010	76.765	-0.036	-0.036	0.000	0.000	0.000	0.000
414	C	414	ILE	0	-0.035	-0.015	76.290	0.077	0.077	0.000	0.000	0.000	0.000
415	C	415	GLU	-1	-0.932	-0.979	77.211	4.083	4.083	0.000	0.000	0.000	0.000
416	C	416	ASP	-1	-0.893	-0.932	76.909	4.218	4.218	0.000	0.000	0.000	0.000
417	C	417	ARG	1	0.742	0.861	71.873	-4.476	-4.476	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:ASP)