FMO DATABASE

FMODB ID: R8ZZ8

Calculation Name: 3F8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F8T

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TWB5

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8254136.516004
FMO2-HF: Nuclear repulsion	8074883.414232
FMO2-HF: Total energy	-179253.101772
FMO2-MP2: Total energy	-179783.170703

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:18:ARG)

Summations of interaction energy for fragment #1(A:18: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.
-21.292	-14.129	8.136	-6.082	-9.216	-0.055

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.978 / q_NPA : 1.001

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	20	GLY	0	0.016	-0.007	2.205	4.586	5.255	4.874	-2.107	-3.436	-0.009
4	A	21	GLU	-1	-0.881	-0.944	2.387	-59.757	-54.205	3.257	-3.767	-5.041	-0.046
5	A	22	VAL	0	-0.010	0.002	3.390	6.063	6.628	0.005	-0.138	-0.432	0.000
6	A	23	ALA	0	0.006	-0.011	5.905	4.234	4.234	0.000	0.000	0.000	0.000
7	A	24	SER	0	-0.018	-0.002	7.059	4.513	4.513	0.000	0.000	0.000	0.000
8	A	25	ARG	1	0.933	0.975	5.121	32.939	32.939	0.000	0.000	0.000	0.000
9	A	26	PHE	0	-0.013	-0.010	8.839	2.310	2.310	0.000	0.000	0.000	0.000
10	A	27	GLY	0	-0.018	0.008	11.991	1.500	1.500	0.000	0.000	0.000	0.000
11	A	28	LEU	0	-0.047	-0.030	10.608	1.356	1.356	0.000	0.000	0.000	0.000
12	A	29	PRO	0	0.036	0.014	10.296	-2.202	-2.202	0.000	0.000	0.000	0.000
13	A	30	THR	0	0.064	0.007	3.940	-0.147	-0.011	-0.001	-0.019	-0.116	0.000
14	A	31	ARG	1	0.902	0.950	6.639	19.621	19.621	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.026	0.033	8.554	0.802	0.802	0.000	0.000	0.000	0.000
16	A	33	LEU	0	0.043	0.015	6.872	0.790	0.790	0.000	0.000	0.000	0.000
17	A	34	ILE	0	-0.058	-0.030	3.660	-1.172	-0.931	0.001	-0.051	-0.191	0.000
18	A	35	GLU	-1	-0.886	-0.960	6.568	-20.661	-20.661	0.000	0.000	0.000	0.000
19	A	36	ILE	0	0.032	0.026	10.241	1.498	1.498	0.000	0.000	0.000	0.000
20	A	37	VAL	0	-0.017	0.005	7.783	1.404	1.404	0.000	0.000	0.000	0.000
21	A	38	ARG	1	0.939	0.972	8.216	28.983	28.983	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.031	-0.005	11.224	1.429	1.429	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.892	-0.949	14.662	-14.301	-14.301	0.000	0.000	0.000	0.000
24	A	41	SER	0	-0.036	-0.041	17.448	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	42	PHE	0	0.031	0.019	10.553	0.039	0.039	0.000	0.000	0.000	0.000
26	A	43	GLN	0	-0.024	-0.028	10.439	0.617	0.617	0.000	0.000	0.000	0.000
27	A	44	ARG	1	0.920	0.965	14.779	14.938	14.938	0.000	0.000	0.000	0.000
28	A	45	SER	0	-0.036	-0.012	17.478	0.323	0.323	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.031	0.013	10.040	0.330	0.330	0.000	0.000	0.000	0.000
30	A	47	ALA	0	-0.003	0.001	14.677	0.143	0.143	0.000	0.000	0.000	0.000
31	A	48	ARG	1	0.912	0.958	16.441	12.592	12.592	0.000	0.000	0.000	0.000
32	A	49	VAL	0	0.048	0.046	14.336	0.717	0.717	0.000	0.000	0.000	0.000
33	A	50	THR	0	0.065	0.037	17.632	0.403	0.403	0.000	0.000	0.000	0.000
34	A	51	SER	0	-0.113	-0.066	19.560	0.582	0.582	0.000	0.000	0.000	0.000
35	A	52	GLY	0	0.068	0.031	21.097	0.467	0.467	0.000	0.000	0.000	0.000
36	A	53	LYS	1	0.852	0.929	21.578	11.047	11.047	0.000	0.000	0.000	0.000
37	A	54	PRO	0	-0.017	-0.009	19.273	-0.356	-0.356	0.000	0.000	0.000	0.000
38	A	55	VAL	0	0.056	0.031	13.902	0.149	0.149	0.000	0.000	0.000	0.000
39	A	56	VAL	0	-0.065	-0.046	17.134	0.436	0.436	0.000	0.000	0.000	0.000
40	A	57	LEU	0	0.010	0.008	15.031	-0.665	-0.665	0.000	0.000	0.000	0.000
41	A	58	ASP	-1	-0.811	-0.917	17.915	-12.080	-12.080	0.000	0.000	0.000	0.000
42	A	59	LEU	0	-0.001	-0.025	18.092	-0.514	-0.514	0.000	0.000	0.000	0.000
43	A	60	ARG	1	0.878	0.946	20.028	11.438	11.438	0.000	0.000	0.000	0.000
44	A	61	GLU	-1	-0.821	-0.885	18.027	-15.091	-15.091	0.000	0.000	0.000	0.000
45	A	62	LEU	0	-0.072	-0.032	13.923	-1.031	-1.031	0.000	0.000	0.000	0.000
46	A	63	ASP	-1	-0.791	-0.894	17.188	-14.285	-14.285	0.000	0.000	0.000	0.000
47	A	64	SER	0	0.029	0.007	19.034	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	65	ASP	-1	-0.862	-0.920	20.563	-12.737	-12.737	0.000	0.000	0.000	0.000
49	A	66	LEU	0	-0.097	-0.049	13.477	-0.335	-0.335	0.000	0.000	0.000	0.000
50	A	67	ALA	0	0.002	-0.003	17.788	-0.251	-0.251	0.000	0.000	0.000	0.000
51	A	68	SER	0	-0.006	-0.005	19.634	0.229	0.229	0.000	0.000	0.000	0.000
52	A	69	TRP	0	0.009	0.004	14.933	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	70	ILE	0	0.021	0.007	14.487	-0.153	-0.153	0.000	0.000	0.000	0.000
54	A	71	ALA	0	0.009	0.017	18.109	0.065	0.065	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.001	-0.005	21.693	0.438	0.438	0.000	0.000	0.000	0.000
56	A	73	HIS	1	0.816	0.900	18.215	15.291	15.291	0.000	0.000	0.000	0.000
57	A	74	ALA	0	0.103	0.061	18.581	-0.887	-0.887	0.000	0.000	0.000	0.000
58	A	75	ARG	1	0.934	0.976	18.658	13.739	13.739	0.000	0.000	0.000	0.000
59	A	76	LEU	0	-0.059	-0.033	16.065	0.029	0.029	0.000	0.000	0.000	0.000
60	A	77	VAL	0	0.022	0.009	13.849	-1.055	-1.055	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.794	-0.869	13.902	-15.934	-15.934	0.000	0.000	0.000	0.000
62	A	79	PRO	0	-0.012	-0.005	14.165	-0.254	-0.254	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.024	0.024	10.153	-0.691	-0.691	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.021	-0.018	9.564	-1.409	-1.409	0.000	0.000	0.000	0.000
65	A	82	ARG	1	0.837	0.893	11.147	15.369	15.369	0.000	0.000	0.000	0.000
66	A	83	GLU	-1	-0.907	-0.948	7.125	-22.706	-22.706	0.000	0.000	0.000	0.000
67	A	84	LEU	0	-0.022	-0.021	5.281	-1.016	-1.016	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.006	-0.012	7.741	0.221	0.221	0.000	0.000	0.000	0.000
69	A	86	ARG	1	0.929	0.985	10.153	17.999	17.999	0.000	0.000	0.000	0.000
70	A	87	THR	0	-0.044	-0.025	5.044	-0.340	-0.340	0.000	0.000	0.000	0.000
71	A	88	VAL	0	-0.053	-0.022	8.225	0.206	0.206	0.000	0.000	0.000	0.000
72	A	89	ALA	0	-0.015	-0.013	10.389	0.815	0.815	0.000	0.000	0.000	0.000
73	A	90	PRO	0	-0.040	-0.011	11.792	0.381	0.381	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.911	-0.944	14.136	-13.831	-13.831	0.000	0.000	0.000	0.000
75	A	92	VAL	0	-0.046	-0.015	16.943	0.727	0.727	0.000	0.000	0.000	0.000
76	A	93	GLU	-1	-0.934	-0.971	17.069	-12.421	-12.421	0.000	0.000	0.000	0.000
77	A	94	PRO	0	0.006	-0.001	14.178	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	95	ARG	1	0.885	0.940	16.345	12.356	12.356	0.000	0.000	0.000	0.000
79	A	96	VAL	0	0.039	0.022	14.867	-0.381	-0.381	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.840	0.927	17.998	12.840	12.840	0.000	0.000	0.000	0.000
81	A	98	PHE	0	0.066	0.028	17.337	-0.668	-0.668	0.000	0.000	0.000	0.000
82	A	99	ARG	1	0.900	0.946	21.670	12.520	12.520	0.000	0.000	0.000	0.000
83	A	100	GLY	0	0.033	0.010	22.548	-0.411	-0.411	0.000	0.000	0.000	0.000
84	A	101	LEU	0	0.026	0.021	24.109	-0.298	-0.298	0.000	0.000	0.000	0.000
85	A	102	PRO	0	0.060	0.031	23.447	0.500	0.500	0.000	0.000	0.000	0.000
86	A	103	HIS	0	0.066	0.025	26.426	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	104	ARG	1	1.003	1.004	26.759	11.083	11.083	0.000	0.000	0.000	0.000
88	A	105	PHE	0	-0.055	-0.024	24.863	0.035	0.035	0.000	0.000	0.000	0.000
89	A	106	ARG	1	0.869	0.920	27.865	10.239	10.239	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.934	0.977	31.360	8.762	8.762	0.000	0.000	0.000	0.000
91	A	108	VAL	0	0.005	0.009	31.152	0.148	0.148	0.000	0.000	0.000	0.000
92	A	109	GLU	-1	-0.874	-0.933	34.401	-7.672	-7.672	0.000	0.000	0.000	0.000
93	A	110	ARG	1	0.879	0.941	36.224	7.740	7.740	0.000	0.000	0.000	0.000
94	A	111	ILE	0	0.011	-0.007	32.684	-0.294	-0.294	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.942	0.978	32.442	8.110	8.110	0.000	0.000	0.000	0.000
96	A	113	PRO	0	-0.025	-0.023	32.582	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	114	MET	0	-0.043	-0.004	28.000	-0.269	-0.269	0.000	0.000	0.000	0.000
98	A	115	ASP	-1	-0.786	-0.896	28.114	-11.165	-11.165	0.000	0.000	0.000	0.000
99	A	116	GLY	0	-0.064	-0.038	24.314	-0.309	-0.309	0.000	0.000	0.000	0.000
100	A	117	ALA	0	0.001	0.000	23.189	-0.718	-0.718	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.068	-0.041	21.795	0.214	0.214	0.000	0.000	0.000	0.000
102	A	119	ILE	0	-0.011	-0.010	24.584	0.049	0.049	0.000	0.000	0.000	0.000
103	A	120	SER	0	-0.076	-0.057	28.048	-0.138	-0.138	0.000	0.000	0.000	0.000
104	A	121	ILE	0	0.005	0.012	30.803	0.082	0.082	0.000	0.000	0.000	0.000
105	A	122	GLU	-1	-0.878	-0.976	34.397	-8.182	-8.182	0.000	0.000	0.000	0.000
106	A	123	GLY	0	0.035	0.029	37.391	0.103	0.103	0.000	0.000	0.000	0.000
107	A	124	VAL	0	0.018	0.026	40.393	-0.083	-0.083	0.000	0.000	0.000	0.000
108	A	125	VAL	0	-0.046	-0.015	38.850	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	126	ARG	1	0.959	0.974	41.491	6.817	6.817	0.000	0.000	0.000	0.000
110	A	127	GLU	-1	-0.885	-0.949	41.950	-6.771	-6.771	0.000	0.000	0.000	0.000
111	A	128	VAL	0	-0.025	-0.013	39.105	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	129	ARG	1	0.986	0.994	36.803	7.934	7.934	0.000	0.000	0.000	0.000
113	A	130	GLY	0	0.012	0.007	37.594	-0.299	-0.299	0.000	0.000	0.000	0.000
114	A	131	ALA	0	0.072	0.045	37.727	0.191	0.191	0.000	0.000	0.000	0.000
115	A	132	GLU	-1	-0.943	-0.948	35.163	-7.916	-7.916	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.974	0.995	28.188	9.216	9.216	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.005	0.005	35.606	0.059	0.059	0.000	0.000	0.000	0.000
118	A	135	GLU	-1	-0.996	-1.012	33.195	-8.523	-8.523	0.000	0.000	0.000	0.000
119	A	136	HIS	0	-0.062	-0.040	33.039	-0.429	-0.429	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.021	0.013	35.454	0.200	0.200	0.000	0.000	0.000	0.000
121	A	138	ILE	0	-0.027	-0.001	36.852	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	139	VAL	0	-0.020	-0.021	36.636	0.133	0.133	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.828	-0.919	39.444	-7.046	-7.046	0.000	0.000	0.000	0.000
124	A	141	THR	0	-0.050	-0.039	37.372	0.044	0.044	0.000	0.000	0.000	0.000
125	A	142	GLY	0	0.046	0.042	40.702	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.015	-0.002	42.408	0.207	0.207	0.000	0.000	0.000	0.000
127	A	144	GLU	-1	-0.865	-0.935	37.655	-8.206	-8.206	0.000	0.000	0.000	0.000
128	A	145	LEU	0	-0.004	0.004	41.208	0.000	0.000	0.000	0.000	0.000	0.000
129	A	146	VAL	0	-0.011	-0.002	34.627	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	147	ALA	0	0.015	0.019	35.329	0.083	0.083	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.008	-0.013	31.602	-0.322	-0.322	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.861	0.917	27.849	10.200	10.200	0.000	0.000	0.000	0.000
133	A	150	LEU	0	0.048	0.009	29.644	-0.349	-0.349	0.000	0.000	0.000	0.000
134	A	151	HIS	0	-0.092	-0.052	26.019	-0.148	-0.148	0.000	0.000	0.000	0.000
135	A	152	GLY	0	0.027	0.012	27.559	-0.238	-0.238	0.000	0.000	0.000	0.000
136	A	153	HIS	1	0.763	0.881	26.038	10.446	10.446	0.000	0.000	0.000	0.000
137	A	154	ARG	1	1.003	0.993	31.142	7.926	7.926	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.013	-0.007	34.861	-0.097	-0.097	0.000	0.000	0.000	0.000
139	A	156	GLY	0	0.030	0.011	37.726	0.027	0.027	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.026	0.013	41.211	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	158	GLY	0	0.084	0.039	43.839	0.094	0.094	0.000	0.000	0.000	0.000
142	A	159	LEU	0	-0.074	-0.020	39.020	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.974	1.007	41.209	7.334	7.334	0.000	0.000	0.000	0.000
144	A	161	VAL	0	-0.051	-0.032	36.159	-0.103	-0.103	0.000	0.000	0.000	0.000
145	A	162	GLU	-1	-0.839	-0.908	32.851	-9.220	-9.220	0.000	0.000	0.000	0.000
146	A	163	ILE	0	-0.062	-0.026	30.346	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	164	LEU	0	0.030	0.014	25.351	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	165	GLY	0	0.041	0.002	25.836	0.024	0.024	0.000	0.000	0.000	0.000
149	A	166	ILE	0	-0.042	-0.013	20.774	-0.267	-0.267	0.000	0.000	0.000	0.000
150	A	167	VAL	0	-0.018	0.017	25.151	0.254	0.254	0.000	0.000	0.000	0.000
151	A	168	ARG	1	0.900	0.946	20.456	12.221	12.221	0.000	0.000	0.000	0.000
152	A	169	SER	0	-0.019	-0.030	27.559	0.304	0.304	0.000	0.000	0.000	0.000
153	A	170	ALA	0	-0.038	-0.016	30.731	0.231	0.231	0.000	0.000	0.000	0.000
154	A	171	THR	0	0.002	0.014	30.495	0.344	0.344	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.001	0.021	28.555	-0.403	-0.403	0.000	0.000	0.000	0.000
156	A	173	ASP	-1	-0.766	-0.854	25.449	-10.609	-10.609	0.000	0.000	0.000	0.000
157	A	174	ALA	0	0.008	0.009	26.256	-0.364	-0.364	0.000	0.000	0.000	0.000
158	A	175	LEU	0	-0.051	-0.041	21.709	-0.243	-0.243	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.900	-0.979	25.344	-11.372	-11.372	0.000	0.000	0.000	0.000
160	A	177	VAL	0	0.009	0.011	28.105	0.040	0.040	0.000	0.000	0.000	0.000
161	A	178	HIS	0	-0.053	-0.020	29.340	0.217	0.217	0.000	0.000	0.000	0.000
162	A	179	LYS	1	0.970	0.978	34.146	7.489	7.489	0.000	0.000	0.000	0.000
163	A	180	LYS	1	0.922	0.968	35.410	8.338	8.338	0.000	0.000	0.000	0.000
164	A	181	ASP	-1	-0.837	-0.907	40.216	-7.031	-7.031	0.000	0.000	0.000	0.000
165	A	182	PRO	0	-0.049	-0.036	43.787	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	183	ILE	0	0.062	0.037	46.097	0.003	0.003	0.000	0.000	0.000	0.000
167	A	184	PRO	0	-0.041	-0.030	43.721	-0.150	-0.150	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.889	-0.938	40.569	-7.542	-7.542	0.000	0.000	0.000	0.000
169	A	186	VAL	0	-0.023	-0.007	43.505	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	187	HIS	0	-0.066	-0.045	40.776	0.114	0.114	0.000	0.000	0.000	0.000
171	A	188	PRO	0	-0.013	0.020	43.948	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	189	ASP	-1	-0.879	-0.933	44.740	-6.737	-6.737	0.000	0.000	0.000	0.000
173	A	190	PRO	0	-0.009	-0.031	45.615	0.115	0.115	0.000	0.000	0.000	0.000
174	A	191	ALA	0	0.013	0.015	48.868	0.124	0.124	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.704	-0.827	48.204	-6.353	-6.353	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.065	-0.040	48.853	0.095	0.095	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.927	-0.958	51.454	-5.466	-5.466	0.000	0.000	0.000	0.000
178	A	195	GLU	-1	-0.908	-0.953	53.259	-5.713	-5.713	0.000	0.000	0.000	0.000
179	A	196	PHE	0	-0.079	-0.055	50.166	0.089	0.089	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.955	0.984	55.170	5.595	5.595	0.000	0.000	0.000	0.000
181	A	198	GLU	-1	-0.878	-0.945	57.374	-5.220	-5.220	0.000	0.000	0.000	0.000
182	A	199	LEU	0	-0.132	-0.063	57.833	0.112	0.112	0.000	0.000	0.000	0.000
183	A	200	ALA	0	-0.021	-0.029	58.724	0.083	0.083	0.000	0.000	0.000	0.000
184	A	201	ASP	-1	-0.920	-0.949	60.707	-5.039	-5.039	0.000	0.000	0.000	0.000
185	A	202	LYS	1	0.838	0.934	62.091	5.154	5.154	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.777	-0.859	65.570	-4.573	-4.573	0.000	0.000	0.000	0.000
187	A	204	PRO	0	0.004	0.002	61.809	0.010	0.010	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.067	0.022	63.719	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	206	THR	0	-0.039	-0.058	65.803	0.009	0.009	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.061	-0.031	62.602	0.010	0.010	0.000	0.000	0.000	0.000
191	A	208	PHE	0	-0.010	-0.019	57.624	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	209	ALA	0	0.008	0.017	63.421	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	210	ARG	1	0.858	0.915	66.782	4.491	4.491	0.000	0.000	0.000	0.000
194	A	211	ALA	0	-0.038	-0.007	62.180	0.004	0.004	0.000	0.000	0.000	0.000
195	A	212	ILE	0	-0.004	0.014	62.407	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	213	ALA	0	0.028	0.005	64.773	0.010	0.010	0.000	0.000	0.000	0.000
197	A	214	PRO	0	0.022	0.021	67.449	0.070	0.070	0.000	0.000	0.000	0.000
198	A	215	LEU	0	-0.046	-0.015	70.155	0.069	0.069	0.000	0.000	0.000	0.000
199	A	216	PRO	0	0.022	-0.004	73.342	0.007	0.007	0.000	0.000	0.000	0.000
200	A	217	GLY	0	-0.008	-0.009	76.674	0.012	0.012	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.017	0.002	72.254	0.013	0.013	0.000	0.000	0.000	0.000
202	A	219	GLU	-1	-0.823	-0.916	71.763	-4.494	-4.494	0.000	0.000	0.000	0.000
203	A	220	GLH	0	-0.015	-0.025	71.623	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	221	VAL	0	0.040	0.023	69.725	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	222	GLY	0	0.040	0.017	67.843	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.944	0.969	66.784	4.308	4.308	0.000	0.000	0.000	0.000
207	A	224	MET	0	-0.008	0.013	66.882	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	225	LEU	0	0.012	0.007	64.307	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	226	ALA	0	-0.001	-0.003	62.683	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.007	-0.008	61.854	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	228	GLN	0	0.001	-0.008	61.006	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.011	0.016	57.316	-0.116	-0.116	0.000	0.000	0.000	0.000
213	A	230	PHE	0	0.021	0.007	57.210	-0.136	-0.136	0.000	0.000	0.000	0.000
214	A	231	SER	0	-0.036	-0.010	58.625	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	232	CYS	0	-0.048	-0.005	54.342	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	233	VAL	0	0.043	0.027	52.980	-0.146	-0.146	0.000	0.000	0.000	0.000
217	A	234	GLY	0	0.000	-0.012	51.063	0.033	0.033	0.000	0.000	0.000	0.000
218	A	235	LYS	1	0.929	0.966	52.012	5.428	5.428	0.000	0.000	0.000	0.000
219	A	236	ASN	0	0.016	-0.029	54.629	0.064	0.064	0.000	0.000	0.000	0.000
220	A	237	SER	0	0.015	0.020	56.695	0.015	0.015	0.000	0.000	0.000	0.000
221	A	238	GLU	-1	-0.816	-0.909	57.169	-5.221	-5.221	0.000	0.000	0.000	0.000
222	A	239	ARG	1	0.856	0.946	54.639	5.616	5.616	0.000	0.000	0.000	0.000
223	A	240	LEU	0	0.022	0.022	59.677	0.061	0.061	0.000	0.000	0.000	0.000
224	A	241	HIS	0	-0.003	0.013	59.693	-0.085	-0.085	0.000	0.000	0.000	0.000
225	A	242	VAL	0	-0.001	-0.004	64.149	0.080	0.080	0.000	0.000	0.000	0.000
226	A	243	LEU	0	-0.006	0.011	66.215	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	244	LEU	0	-0.009	-0.011	67.600	0.067	0.067	0.000	0.000	0.000	0.000
228	A	245	ALA	0	0.049	0.022	70.375	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	246	GLY	0	0.022	-0.007	73.552	0.052	0.052	0.000	0.000	0.000	0.000
230	A	247	TYR	0	0.003	-0.001	74.245	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	248	PRO	0	0.045	0.011	71.503	-0.047	-0.047	0.000	0.000	0.000	0.000
232	A	249	VAL	0	-0.007	0.006	70.180	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	250	VAL	0	0.010	-0.004	69.621	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	251	CYS	0	0.012	0.022	69.146	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	252	SER	0	-0.014	-0.050	65.933	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	253	GLU	-1	-0.998	-0.994	64.836	-4.920	-4.920	0.000	0.000	0.000	0.000
237	A	254	ILE	0	0.068	0.035	64.460	-0.072	-0.072	0.000	0.000	0.000	0.000
238	A	255	LEU	0	-0.045	-0.023	62.530	-0.093	-0.093	0.000	0.000	0.000	0.000
239	A	256	HIS	0	-0.019	-0.013	60.190	-0.145	-0.145	0.000	0.000	0.000	0.000
240	A	257	HIS	0	-0.003	0.035	59.509	-0.162	-0.162	0.000	0.000	0.000	0.000
241	A	258	VAL	0	0.003	-0.009	59.219	-0.101	-0.101	0.000	0.000	0.000	0.000
242	A	259	LEU	0	-0.037	-0.032	55.515	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.952	-0.949	55.158	-5.676	-5.676	0.000	0.000	0.000	0.000
244	A	261	HIS	0	-0.125	-0.077	54.735	-0.178	-0.178	0.000	0.000	0.000	0.000
245	A	262	LEU	0	-0.059	-0.042	55.892	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	263	ALA	0	0.008	0.015	55.035	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	264	PRO	0	-0.018	-0.003	50.956	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	265	ARG	1	0.791	0.872	45.910	6.342	6.342	0.000	0.000	0.000	0.000
249	A	266	GLY	0	0.034	0.018	51.158	0.118	0.118	0.000	0.000	0.000	0.000
250	A	267	VAL	0	-0.069	-0.023	51.868	-0.113	-0.113	0.000	0.000	0.000	0.000
251	A	268	TYR	0	0.011	-0.027	54.474	0.050	0.050	0.000	0.000	0.000	0.000
252	A	269	VAL	0	-0.057	-0.024	57.004	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	270	ASP	-1	-0.741	-0.842	59.410	-4.769	-4.769	0.000	0.000	0.000	0.000
254	A	271	LEU	0	0.022	0.003	61.958	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	272	ARG	1	0.847	0.914	63.502	4.641	4.641	0.000	0.000	0.000	0.000
256	A	273	ARG	1	0.833	0.920	61.449	4.957	4.957	0.000	0.000	0.000	0.000
257	A	274	THR	0	-0.033	-0.008	57.820	-0.128	-0.128	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.875	-0.935	57.941	-4.978	-4.978	0.000	0.000	0.000	0.000
259	A	276	LEU	0	0.052	0.026	58.330	-0.082	-0.082	0.000	0.000	0.000	0.000
260	A	277	THR	0	-0.033	-0.035	53.924	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	278	ASP	-1	-0.890	-0.923	53.694	-5.669	-5.669	0.000	0.000	0.000	0.000
262	A	279	LEU	0	-0.023	-0.001	54.716	-0.082	-0.082	0.000	0.000	0.000	0.000
263	A	280	THR	0	0.007	0.002	54.526	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	281	ALA	0	0.008	-0.014	49.779	-0.143	-0.143	0.000	0.000	0.000	0.000
265	A	282	VAL	0	0.007	0.005	49.395	0.116	0.116	0.000	0.000	0.000	0.000
266	A	283	LEU	0	0.029	0.020	46.585	-0.183	-0.183	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.871	0.941	47.508	5.991	5.991	0.000	0.000	0.000	0.000
268	A	285	GLU	-1	-0.853	-0.934	46.763	-6.416	-6.416	0.000	0.000	0.000	0.000
269	A	286	ASP	-1	-0.954	-0.994	45.900	-6.326	-6.326	0.000	0.000	0.000	0.000
270	A	287	ARG	1	0.855	0.933	40.749	6.846	6.846	0.000	0.000	0.000	0.000
271	A	288	GLY	0	-0.006	-0.001	41.595	-0.217	-0.217	0.000	0.000	0.000	0.000
272	A	289	TRP	0	0.024	0.018	39.415	0.122	0.122	0.000	0.000	0.000	0.000
273	A	290	ALA	0	-0.017	-0.030	42.122	-0.219	-0.219	0.000	0.000	0.000	0.000
274	A	291	LEU	0	0.002	0.014	43.568	0.134	0.134	0.000	0.000	0.000	0.000
275	A	292	ARG	1	0.899	0.954	44.409	6.381	6.381	0.000	0.000	0.000	0.000
276	A	293	ALA	0	-0.014	-0.014	46.494	0.121	0.121	0.000	0.000	0.000	0.000
277	A	294	GLY	0	0.050	0.029	48.261	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	295	ALA	0	0.003	-0.022	51.314	-0.091	-0.091	0.000	0.000	0.000	0.000
279	A	296	ALA	0	0.062	0.026	53.077	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	297	VAL	0	-0.013	0.003	47.872	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	298	LEU	0	-0.068	-0.048	46.729	-0.168	-0.168	0.000	0.000	0.000	0.000
282	A	299	ALA	0	0.015	0.025	49.425	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	300	ASP	-1	-0.771	-0.850	48.005	-6.292	-6.292	0.000	0.000	0.000	0.000
284	A	301	GLY	0	-0.051	-0.043	49.572	-0.131	-0.131	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.002	-0.003	51.205	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	303	ILE	0	0.007	0.011	53.481	0.070	0.070	0.000	0.000	0.000	0.000
287	A	304	LEU	0	-0.027	-0.020	55.839	-0.099	-0.099	0.000	0.000	0.000	0.000
288	A	305	ALA	0	0.008	0.009	57.511	0.091	0.091	0.000	0.000	0.000	0.000
289	A	306	VAL	0	-0.025	-0.027	60.181	-0.048	-0.048	0.000	0.000	0.000	0.000
290	A	307	ASP	-1	-0.710	-0.818	62.385	-4.727	-4.727	0.000	0.000	0.000	0.000
291	A	308	HIS	0	-0.062	-0.029	64.957	-0.058	-0.058	0.000	0.000	0.000	0.000
292	A	309	LEU	0	-0.009	-0.007	65.866	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	310	GLU	-1	-0.814	-0.926	68.270	-4.443	-4.443	0.000	0.000	0.000	0.000
294	A	311	GLY	0	0.026	0.014	70.825	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	312	ALA	0	-0.022	-0.002	67.085	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	313	PRO	0	-0.003	0.004	66.154	0.050	0.050	0.000	0.000	0.000	0.000
297	A	314	GLU	-1	-0.896	-0.962	66.790	-4.463	-4.463	0.000	0.000	0.000	0.000
298	A	315	PRO	0	-0.018	-0.008	63.152	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	316	HIS	0	-0.001	-0.019	62.041	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	317	ARG	1	0.907	0.963	62.952	4.390	4.390	0.000	0.000	0.000	0.000
301	A	318	TRP	0	0.031	0.014	63.286	-0.063	-0.063	0.000	0.000	0.000	0.000
302	A	319	ALA	0	-0.029	-0.004	58.859	-0.057	-0.057	0.000	0.000	0.000	0.000
303	A	320	LEU	0	-0.023	-0.021	59.648	-0.081	-0.081	0.000	0.000	0.000	0.000
304	A	321	MET	0	0.010	0.011	61.403	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	322	GLU	-1	-0.845	-0.874	56.235	-5.451	-5.451	0.000	0.000	0.000	0.000
306	A	323	ALA	0	-0.017	-0.019	57.029	-0.065	-0.065	0.000	0.000	0.000	0.000
307	A	324	MET	0	-0.065	-0.027	57.980	-0.064	-0.064	0.000	0.000	0.000	0.000
308	A	325	ASP	-1	-0.839	-0.893	60.808	-4.868	-4.868	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.867	0.915	57.317	5.065	5.065	0.000	0.000	0.000	0.000
310	A	327	GLY	0	-0.033	0.006	55.158	-0.104	-0.104	0.000	0.000	0.000	0.000
311	A	328	THR	0	-0.093	-0.067	52.353	-0.153	-0.153	0.000	0.000	0.000	0.000
312	A	329	VAL	0	0.020	0.019	52.099	0.088	0.088	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.041	-0.044	52.642	-0.156	-0.156	0.000	0.000	0.000	0.000
314	A	331	VAL	0	-0.027	-0.006	50.623	0.089	0.089	0.000	0.000	0.000	0.000
315	A	332	ASP	-1	-0.870	-0.944	51.604	-5.752	-5.752	0.000	0.000	0.000	0.000
316	A	333	GLY	0	-0.040	-0.019	51.654	-0.070	-0.070	0.000	0.000	0.000	0.000
317	A	334	ILE	0	-0.056	-0.025	47.078	-0.105	-0.105	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.026	0.022	49.842	0.062	0.062	0.000	0.000	0.000	0.000
319	A	336	LEU	0	-0.078	-0.048	46.419	-0.192	-0.192	0.000	0.000	0.000	0.000
320	A	337	ASN	0	-0.053	-0.029	46.460	0.208	0.208	0.000	0.000	0.000	0.000
321	A	338	ALA	0	0.022	-0.004	49.697	-0.080	-0.080	0.000	0.000	0.000	0.000
322	A	339	ARG	1	0.750	0.853	46.772	6.421	6.421	0.000	0.000	0.000	0.000
323	A	340	CYS	0	-0.051	-0.013	53.538	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	341	ALA	0	0.041	0.023	55.528	0.070	0.070	0.000	0.000	0.000	0.000
325	A	342	VAL	0	0.008	-0.014	58.803	-0.048	-0.048	0.000	0.000	0.000	0.000
326	A	343	LEU	0	-0.011	0.009	61.087	0.073	0.073	0.000	0.000	0.000	0.000
327	A	344	ALA	0	0.019	0.013	63.081	-0.041	-0.041	0.000	0.000	0.000	0.000
328	A	345	ALA	0	0.004	0.006	65.397	0.043	0.043	0.000	0.000	0.000	0.000
329	A	346	ILE	0	-0.023	0.002	68.258	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	347	ASN	0	-0.022	-0.019	71.367	0.056	0.056	0.000	0.000	0.000	0.000
331	A	348	PRO	0	-0.012	0.018	74.296	0.022	0.022	0.000	0.000	0.000	0.000
332	A	349	GLY	0	0.041	0.005	77.539	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	350	GLU	-1	-0.940	-0.945	80.833	-3.764	-3.764	0.000	0.000	0.000	0.000
334	A	351	GLN	0	0.035	0.007	83.869	-0.055	-0.055	0.000	0.000	0.000	0.000
335	A	352	TRP	0	-0.095	-0.054	86.305	0.055	0.055	0.000	0.000	0.000	0.000
336	A	353	PRO	0	0.006	-0.006	85.134	0.031	0.031	0.000	0.000	0.000	0.000
337	A	354	SER	0	-0.048	-0.004	86.925	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	355	ASP	-1	-0.880	-0.943	85.631	-3.617	-3.617	0.000	0.000	0.000	0.000
339	A	356	PRO	0	-0.019	0.001	83.962	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	357	PRO	0	-0.021	-0.016	80.618	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	358	ILE	0	0.027	0.000	76.517	-0.039	-0.039	0.000	0.000	0.000	0.000
342	A	359	ALA	0	-0.037	-0.014	79.273	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	360	ARG	1	0.859	0.919	80.245	3.924	3.924	0.000	0.000	0.000	0.000
344	A	361	ILE	0	-0.054	-0.010	74.488	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	362	ASP	-1	-0.933	-0.968	75.892	-4.162	-4.162	0.000	0.000	0.000	0.000
346	A	363	LEU	0	-0.008	-0.013	70.442	-0.073	-0.073	0.000	0.000	0.000	0.000
347	A	364	ASP	-1	-0.909	-0.943	72.138	-4.310	-4.310	0.000	0.000	0.000	0.000
348	A	365	GLN	0	0.015	-0.024	73.700	-0.039	-0.039	0.000	0.000	0.000	0.000
349	A	366	ASP	-1	-0.916	-0.948	70.517	-4.466	-4.466	0.000	0.000	0.000	0.000
350	A	367	PHE	0	0.101	0.025	65.443	-0.059	-0.059	0.000	0.000	0.000	0.000
351	A	368	LEU	0	0.004	-0.001	69.378	-0.056	-0.056	0.000	0.000	0.000	0.000
352	A	369	SER	0	-0.124	-0.062	71.324	-0.020	-0.020	0.000	0.000	0.000	0.000
353	A	370	HIS	0	-0.002	-0.024	65.385	0.033	0.033	0.000	0.000	0.000	0.000
354	A	371	PHE	0	-0.060	-0.024	65.570	-0.094	-0.094	0.000	0.000	0.000	0.000
355	A	372	ASP	-1	-0.783	-0.854	65.456	-4.752	-4.752	0.000	0.000	0.000	0.000
356	A	373	LEU	0	-0.025	-0.018	68.131	0.064	0.064	0.000	0.000	0.000	0.000
357	A	374	ILE	0	0.003	0.007	70.002	-0.045	-0.045	0.000	0.000	0.000	0.000
358	A	375	ALA	0	0.003	-0.008	71.169	0.048	0.048	0.000	0.000	0.000	0.000
359	A	376	PHE	0	0.019	0.014	73.099	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	377	LEU	0	0.022	0.002	71.918	0.027	0.027	0.000	0.000	0.000	0.000
361	A	378	GLY	0	-0.070	-0.029	76.097	0.039	0.039	0.000	0.000	0.000	0.000
362	A	379	VAL	0	-0.019	-0.002	78.791	0.063	0.063	0.000	0.000	0.000	0.000
363	A	394	PRO	0	0.056	0.020	59.038	0.022	0.022	0.000	0.000	0.000	0.000
364	A	395	SER	0	-0.022	-0.013	54.747	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	396	TYR	0	0.091	0.027	56.339	-0.027	-0.027	0.000	0.000	0.000	0.000
366	A	397	THR	0	-0.079	-0.032	50.485	-0.062	-0.062	0.000	0.000	0.000	0.000
367	A	398	LEU	0	0.031	0.025	52.477	-0.080	-0.080	0.000	0.000	0.000	0.000
368	A	399	LEU	0	0.007	0.008	54.281	-0.040	-0.040	0.000	0.000	0.000	0.000
369	A	400	ARG	1	0.962	0.983	50.398	6.034	6.034	0.000	0.000	0.000	0.000
370	A	401	ARG	1	0.757	0.834	45.257	6.551	6.551	0.000	0.000	0.000	0.000
371	A	402	TYR	0	-0.001	-0.011	51.030	-0.101	-0.101	0.000	0.000	0.000	0.000
372	A	403	LEU	0	0.001	0.017	53.662	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	404	LEU	0	-0.053	-0.034	47.710	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	405	TYR	0	-0.029	-0.014	48.212	-0.060	-0.060	0.000	0.000	0.000	0.000
375	A	406	ALA	0	0.049	0.018	50.449	-0.034	-0.034	0.000	0.000	0.000	0.000
376	A	407	ILE	0	-0.054	-0.017	51.353	0.014	0.014	0.000	0.000	0.000	0.000
377	A	408	ARG	1	0.814	0.910	44.754	6.776	6.776	0.000	0.000	0.000	0.000
378	A	409	GLU	-1	-0.918	-0.969	47.481	-6.613	-6.613	0.000	0.000	0.000	0.000
379	A	410	HIS	1	0.838	0.924	50.805	5.804	5.804	0.000	0.000	0.000	0.000
380	A	411	PRO	0	0.009	0.008	51.040	0.111	0.111	0.000	0.000	0.000	0.000
381	A	412	ALA	0	-0.078	-0.061	53.890	0.068	0.068	0.000	0.000	0.000	0.000
382	A	413	PRO	0	0.033	0.040	56.511	0.008	0.008	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.968	-0.990	59.404	-5.223	-5.223	0.000	0.000	0.000	0.000
384	A	415	LEU	0	-0.043	-0.007	62.229	0.030	0.030	0.000	0.000	0.000	0.000
385	A	416	THR	0	0.053	0.038	65.693	0.010	0.010	0.000	0.000	0.000	0.000
386	A	417	GLU	-1	-0.820	-0.903	67.344	-4.315	-4.315	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.848	-0.946	70.464	-4.210	-4.210	0.000	0.000	0.000	0.000
388	A	419	ALA	0	0.000	0.024	68.849	0.059	0.059	0.000	0.000	0.000	0.000
389	A	420	ARG	1	0.861	0.913	69.559	4.434	4.434	0.000	0.000	0.000	0.000
390	A	421	LYS	1	0.827	0.902	71.471	4.284	4.284	0.000	0.000	0.000	0.000
391	A	422	ARG	1	0.907	0.968	73.554	4.270	4.270	0.000	0.000	0.000	0.000
392	A	423	LEU	0	-0.019	-0.002	69.884	0.047	0.047	0.000	0.000	0.000	0.000
393	A	424	GLU	-1	-0.926	-0.981	73.613	-4.274	-4.274	0.000	0.000	0.000	0.000
394	A	425	HIS	0	0.000	0.013	75.961	0.013	0.013	0.000	0.000	0.000	0.000
395	A	426	TRP	0	-0.006	-0.003	74.985	0.030	0.030	0.000	0.000	0.000	0.000
396	A	427	TYR	0	-0.007	-0.013	75.770	0.042	0.042	0.000	0.000	0.000	0.000
397	A	428	GLU	-1	-0.976	-0.996	77.836	-3.894	-3.894	0.000	0.000	0.000	0.000
398	A	429	THR	0	-0.009	-0.006	80.940	0.064	0.064	0.000	0.000	0.000	0.000
399	A	430	ARG	1	0.879	0.922	79.469	3.994	3.994	0.000	0.000	0.000	0.000
400	A	431	ARG	1	0.849	0.926	78.617	4.000	4.000	0.000	0.000	0.000	0.000
401	A	432	GLU	-1	-0.957	-0.971	82.513	-3.592	-3.592	0.000	0.000	0.000	0.000
402	A	433	GLU	-1	-0.838	-0.916	85.095	-3.707	-3.707	0.000	0.000	0.000	0.000
403	A	434	VAL	0	-0.072	-0.033	82.234	0.030	0.030	0.000	0.000	0.000	0.000
404	A	435	GLU	-1	-0.942	-0.978	85.645	-3.644	-3.644	0.000	0.000	0.000	0.000
405	A	436	GLU	-1	-0.918	-0.957	87.883	-3.417	-3.417	0.000	0.000	0.000	0.000
406	A	437	ARG	1	0.922	0.937	86.915	3.687	3.687	0.000	0.000	0.000	0.000
407	A	438	LEU	0	-0.062	-0.019	85.716	0.033	0.033	0.000	0.000	0.000	0.000
408	A	439	GLY	0	-0.024	-0.004	90.153	0.038	0.038	0.000	0.000	0.000	0.000
409	A	440	MET	0	-0.118	-0.049	92.155	0.049	0.049	0.000	0.000	0.000	0.000
410	A	441	GLY	0	-0.050	-0.015	93.460	0.033	0.033	0.000	0.000	0.000	0.000
411	A	442	LEU	0	-0.054	-0.033	90.776	0.004	0.004	0.000	0.000	0.000	0.000
412	A	443	PRO	0	-0.008	-0.009	87.987	-0.035	-0.035	0.000	0.000	0.000	0.000
413	A	444	THR	0	-0.013	0.001	85.047	-0.023	-0.023	0.000	0.000	0.000	0.000
414	A	445	LEU	0	0.033	0.010	78.232	0.002	0.002	0.000	0.000	0.000	0.000
415	A	446	PRO	0	0.009	0.011	78.844	0.004	0.004	0.000	0.000	0.000	0.000
416	A	447	VAL	0	0.067	0.048	77.236	-0.060	-0.060	0.000	0.000	0.000	0.000
417	A	448	THR	0	-0.081	-0.059	74.808	0.008	0.008	0.000	0.000	0.000	0.000
418	A	449	ARG	1	0.937	0.946	67.397	4.516	4.516	0.000	0.000	0.000	0.000
419	A	450	ARG	1	0.968	1.007	70.169	4.263	4.263	0.000	0.000	0.000	0.000
420	A	451	GLN	0	0.101	0.050	70.454	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	452	LEU	0	0.015	0.020	70.998	-0.023	-0.023	0.000	0.000	0.000	0.000
422	A	453	GLU	-1	-0.888	-0.959	66.985	-4.658	-4.658	0.000	0.000	0.000	0.000
423	A	454	SER	0	-0.005	-0.026	67.223	-0.047	-0.047	0.000	0.000	0.000	0.000
424	A	455	VAL	0	0.026	0.017	68.093	-0.058	-0.058	0.000	0.000	0.000	0.000
425	A	456	GLU	-1	-0.880	-0.942	65.273	-4.838	-4.838	0.000	0.000	0.000	0.000
426	A	457	ARG	1	0.813	0.883	63.060	4.801	4.801	0.000	0.000	0.000	0.000
427	A	458	LEU	0	-0.019	-0.014	63.959	-0.081	-0.081	0.000	0.000	0.000	0.000
428	A	459	ALA	0	0.032	0.025	65.685	-0.033	-0.033	0.000	0.000	0.000	0.000
429	A	460	LYS	1	0.848	0.931	61.173	5.054	5.054	0.000	0.000	0.000	0.000
430	A	461	ALA	0	-0.026	-0.011	60.883	-0.086	-0.086	0.000	0.000	0.000	0.000
431	A	462	HIS	0	-0.004	-0.039	61.451	-0.065	-0.065	0.000	0.000	0.000	0.000
432	A	463	ALA	0	0.009	0.016	61.972	-0.026	-0.026	0.000	0.000	0.000	0.000
433	A	464	ARG	1	0.830	0.902	56.521	5.355	5.355	0.000	0.000	0.000	0.000
434	A	465	MET	0	-0.045	0.012	58.104	-0.055	-0.055	0.000	0.000	0.000	0.000
435	A	466	ARG	1	0.839	0.920	60.340	4.916	4.916	0.000	0.000	0.000	0.000
436	A	467	LEU	0	-0.107	-0.052	54.672	-0.047	-0.047	0.000	0.000	0.000	0.000
437	A	468	SER	0	-0.058	-0.026	57.515	-0.053	-0.053	0.000	0.000	0.000	0.000
438	A	469	ASP	-1	-0.860	-0.925	55.567	-5.735	-5.735	0.000	0.000	0.000	0.000
439	A	470	ASP	-1	-0.910	-0.945	58.751	-5.132	-5.132	0.000	0.000	0.000	0.000
440	A	471	VAL	0	-0.022	-0.029	62.477	0.023	0.023	0.000	0.000	0.000	0.000
441	A	472	GLU	-1	-0.898	-0.965	65.008	-4.710	-4.710	0.000	0.000	0.000	0.000
442	A	473	PRO	0	0.006	-0.017	68.187	0.017	0.017	0.000	0.000	0.000	0.000
443	A	474	GLU	-1	-0.865	-0.937	69.930	-4.389	-4.389	0.000	0.000	0.000	0.000
444	A	475	ASP	-1	-0.765	-0.833	65.936	-4.831	-4.831	0.000	0.000	0.000	0.000
445	A	476	VAL	0	-0.028	-0.019	68.721	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	477	ASP	-1	-0.876	-0.938	71.115	-4.201	-4.201	0.000	0.000	0.000	0.000
447	A	478	ILE	0	-0.044	-0.017	69.111	0.038	0.038	0.000	0.000	0.000	0.000
448	A	479	ALA	0	-0.010	-0.005	69.018	0.013	0.013	0.000	0.000	0.000	0.000
449	A	480	ALA	0	0.005	-0.009	70.831	0.017	0.017	0.000	0.000	0.000	0.000
450	A	481	GLU	-1	-0.863	-0.906	74.405	-4.181	-4.181	0.000	0.000	0.000	0.000
451	A	482	LEU	0	-0.019	-0.013	69.732	0.019	0.019	0.000	0.000	0.000	0.000
452	A	483	VAL	0	-0.010	-0.011	72.008	0.014	0.014	0.000	0.000	0.000	0.000
453	A	484	ASP	-1	-0.747	-0.859	74.384	-4.033	-4.033	0.000	0.000	0.000	0.000
454	A	485	TRP	0	0.037	0.030	74.797	0.026	0.026	0.000	0.000	0.000	0.000
455	A	486	TYR	0	-0.012	-0.005	73.912	0.030	0.030	0.000	0.000	0.000	0.000
456	A	487	LEU	0	-0.038	-0.029	76.467	0.029	0.029	0.000	0.000	0.000	0.000
457	A	488	GLU	-1	-0.934	-0.965	78.868	-3.848	-3.848	0.000	0.000	0.000	0.000
458	A	489	THR	0	-0.041	-0.050	78.585	0.038	0.038	0.000	0.000	0.000	0.000
459	A	490	ALA	0	-0.005	-0.005	78.423	0.025	0.025	0.000	0.000	0.000	0.000
460	A	491	MET	0	-0.041	-0.020	80.279	0.017	0.017	0.000	0.000	0.000	0.000
461	A	492	GLN	0	-0.058	-0.008	83.477	0.036	0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)