FMO DATABASE

FMODB ID: 392ML

Calculation Name: 4YHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YHE

Chain ID: A

ChEMBL ID:

UniProt ID: A0A076

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:

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	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7012943.609092
FMO2-HF: Nuclear repulsion	6858448.002209
FMO2-HF: Total energy	-154495.606882
FMO2-MP2: Total energy	-154943.677084

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:9:ARG)

Summations of interaction energy for fragment #1(A:9: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.
-160.745	-167.225	43.71	-17.375	-19.858	-0.164

Interaction energy analysis for fragmet #1(A:9:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.864

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	11	MET	0	0.001	0.012	2.065	-2.105	0.481	4.524	-1.797	-5.314	0.001
4	A	12	ASP	-1	-0.811	-0.862	1.720	-146.371	-154.625	33.411	-13.715	-11.443	-0.155
5	A	13	ASN	0	-0.033	-0.013	4.197	5.142	5.507	0.000	-0.078	-0.287	0.000
6	A	14	GLU	-1	-0.874	-0.949	6.628	-20.912	-20.912	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.045	0.032	10.269	0.704	0.704	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.016	-0.013	7.578	1.177	1.177	0.000	0.000	0.000	0.000
9	A	17	GLN	0	-0.032	-0.011	7.845	3.100	3.100	0.000	0.000	0.000	0.000
10	A	18	PHE	0	0.028	0.028	9.978	1.431	1.431	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.071	0.042	13.202	1.239	1.239	0.000	0.000	0.000	0.000
12	A	20	MET	0	-0.037	-0.021	8.134	-0.426	-0.426	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.073	-0.039	12.222	1.417	1.417	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.013	0.006	14.860	1.498	1.498	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.000	0.027	15.402	1.053	1.053	0.000	0.000	0.000	0.000
16	A	24	ILE	0	-0.013	-0.002	16.394	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.063	0.012	19.390	0.340	0.340	0.000	0.000	0.000	0.000
18	A	26	TRP	0	-0.085	-0.047	22.356	0.199	0.199	0.000	0.000	0.000	0.000
19	A	27	ASN	0	0.001	-0.006	25.828	0.106	0.106	0.000	0.000	0.000	0.000
20	A	28	LEU	0	-0.024	-0.014	28.431	0.287	0.287	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.047	0.021	31.866	0.122	0.122	0.000	0.000	0.000	0.000
22	A	30	ASN	0	-0.031	-0.033	33.289	0.071	0.071	0.000	0.000	0.000	0.000
23	A	31	GLN	0	-0.010	-0.014	35.599	0.193	0.193	0.000	0.000	0.000	0.000
24	A	32	MET	0	-0.038	-0.009	35.695	0.303	0.303	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.734	-0.862	34.907	-9.129	-9.129	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.012	0.027	36.957	0.096	0.096	0.000	0.000	0.000	0.000
27	A	35	HIS	0	0.010	0.016	40.022	0.219	0.219	0.000	0.000	0.000	0.000
28	A	36	TYR	0	-0.045	-0.021	43.102	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.900	-0.948	46.427	-6.378	-6.378	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.014	-0.002	45.917	0.080	0.080	0.000	0.000	0.000	0.000
31	A	39	CYS	0	-0.062	-0.029	45.253	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.013	-0.023	40.710	0.070	0.070	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.009	-0.014	42.734	0.161	0.161	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.730	-0.834	39.048	-8.238	-8.238	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.049	-0.033	40.921	-0.107	-0.107	0.000	0.000	0.000	0.000
36	A	44	GLY	0	-0.012	0.007	43.361	0.119	0.119	0.000	0.000	0.000	0.000
37	A	45	TRP	0	-0.015	-0.010	38.031	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	46	GLY	0	-0.001	0.003	42.447	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.056	-0.019	37.922	0.040	0.040	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.939	0.956	41.195	7.233	7.233	0.000	0.000	0.000	0.000
41	A	49	ALA	0	0.024	0.014	40.189	-0.193	-0.193	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.010	0.016	35.857	0.027	0.027	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.019	-0.026	37.383	0.134	0.134	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.023	-0.015	33.084	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.034	-0.034	34.742	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.013	-0.011	32.991	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.065	0.024	29.988	-0.254	-0.254	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.007	-0.008	30.010	-0.481	-0.481	0.000	0.000	0.000	0.000
49	A	57	GLY	0	-0.023	-0.003	30.701	-0.202	-0.202	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.016	-0.004	27.341	-0.210	-0.210	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.063	0.036	25.864	-0.360	-0.360	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.895	0.949	26.055	9.524	9.524	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.039	-0.014	27.231	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.039	0.011	23.256	-0.188	-0.188	0.000	0.000	0.000	0.000
55	A	63	PHE	0	-0.039	0.005	21.644	-0.488	-0.488	0.000	0.000	0.000	0.000
56	A	64	ARG	1	0.831	0.891	16.327	18.228	18.228	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.013	-0.031	20.083	0.123	0.123	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.052	-0.027	22.464	0.352	0.352	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.738	0.856	25.131	11.674	11.674	0.000	0.000	0.000	0.000
60	A	68	ILE	0	-0.035	-0.033	26.897	0.364	0.364	0.000	0.000	0.000	0.000
61	A	69	PRO	0	-0.004	0.018	30.110	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.021	-0.021	31.801	0.322	0.322	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.039	-0.033	35.010	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	72	TRP	0	-0.024	-0.030	34.195	0.330	0.330	0.000	0.000	0.000	0.000
65	A	73	MET	0	-0.025	0.000	39.360	0.207	0.207	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.053	0.028	42.121	0.008	0.008	0.000	0.000	0.000	0.000
67	A	75	HIS	1	0.743	0.860	42.207	7.564	7.564	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.016	0.011	39.913	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.023	-0.010	43.915	0.158	0.158	0.000	0.000	0.000	0.000
70	A	78	ASN	0	0.009	-0.007	45.875	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.049	0.052	45.867	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	80	PRO	0	-0.046	-0.043	45.781	0.154	0.154	0.000	0.000	0.000	0.000
73	A	81	THR	0	-0.002	-0.028	44.078	-0.149	-0.149	0.000	0.000	0.000	0.000
74	A	82	TYR	0	0.040	0.033	41.729	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.035	-0.005	42.251	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.032	0.017	38.122	0.071	0.071	0.000	0.000	0.000	0.000
77	A	85	GLU	-1	-0.892	-0.933	42.618	-6.995	-6.995	0.000	0.000	0.000	0.000
78	A	86	ARG	1	0.935	0.962	43.525	6.851	6.851	0.000	0.000	0.000	0.000
79	A	87	GLY	0	0.043	0.019	43.275	-0.126	-0.126	0.000	0.000	0.000	0.000
80	A	88	TRP	0	0.022	0.016	39.006	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.038	0.008	36.854	-0.198	-0.198	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.825	-0.904	38.508	-7.763	-7.763	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.805	0.907	39.110	7.997	7.997	0.000	0.000	0.000	0.000
84	A	92	VAL	0	0.016	0.008	34.142	-0.203	-0.203	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.812	-0.923	34.766	-9.148	-9.148	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.945	-0.978	35.124	-8.216	-8.216	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.044	-0.027	34.040	-0.172	-0.172	0.000	0.000	0.000	0.000
88	A	96	VAL	0	0.017	0.019	29.894	-0.304	-0.304	0.000	0.000	0.000	0.000
89	A	97	HIS	1	0.807	0.876	30.716	9.298	9.298	0.000	0.000	0.000	0.000
90	A	98	MET	0	-0.040	-0.005	32.657	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	99	ALA	0	0.032	0.021	28.467	-0.127	-0.127	0.000	0.000	0.000	0.000
92	A	100	HIS	0	-0.002	0.011	26.560	0.064	0.064	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.893	0.953	28.620	8.894	8.894	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.072	-0.042	29.224	0.062	0.062	0.000	0.000	0.000	0.000
95	A	103	GLY	0	-0.032	-0.009	25.913	-0.194	-0.194	0.000	0.000	0.000	0.000
96	A	104	LEU	0	-0.079	-0.019	23.851	-0.535	-0.535	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.001	0.004	18.571	0.321	0.321	0.000	0.000	0.000	0.000
98	A	106	VAL	0	-0.016	-0.016	22.843	0.241	0.241	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.004	0.014	21.742	-0.205	-0.205	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.002	0.007	25.779	0.408	0.408	0.000	0.000	0.000	0.000
101	A	109	ASN	0	0.020	-0.010	28.164	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.035	0.047	30.078	0.377	0.377	0.000	0.000	0.000	0.000
103	A	111	HIS	0	0.018	-0.003	30.710	-0.364	-0.364	0.000	0.000	0.000	0.000
104	A	112	HIS	0	0.001	-0.009	33.606	0.027	0.027	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.733	-0.861	36.350	-8.288	-8.288	0.000	0.000	0.000	0.000
106	A	114	GLY	0	0.032	0.009	35.011	0.190	0.190	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.072	-0.024	35.501	-0.164	-0.164	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.047	0.019	36.457	0.203	0.203	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.025	0.006	37.940	0.105	0.105	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.012	-0.007	39.877	0.110	0.110	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.992	-0.990	42.456	-7.138	-7.138	0.000	0.000	0.000	0.000
112	A	120	THR	0	0.012	-0.016	42.295	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.021	-0.018	43.210	0.210	0.210	0.000	0.000	0.000	0.000
114	A	122	SER	0	0.007	-0.022	44.181	0.219	0.219	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.926	0.965	45.739	6.741	6.741	0.000	0.000	0.000	0.000
116	A	124	GLY	0	-0.010	-0.006	46.397	0.120	0.120	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.006	-0.001	45.335	0.075	0.075	0.000	0.000	0.000	0.000
118	A	126	HIS	0	0.010	0.034	39.801	0.087	0.087	0.000	0.000	0.000	0.000
119	A	127	TRP	0	0.021	0.001	36.526	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.027	-0.004	33.698	0.005	0.005	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.865	-0.935	37.612	-7.756	-7.756	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.015	-0.003	33.290	0.042	0.042	0.000	0.000	0.000	0.000
123	A	131	PRO	0	0.013	0.000	36.976	0.044	0.044	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.015	-0.003	39.684	0.141	0.141	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.035	-0.015	37.490	0.134	0.134	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.030	-0.016	36.330	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.044	-0.014	38.927	0.093	0.093	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.024	-0.005	42.042	0.161	0.161	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.803	-0.913	38.610	-8.132	-8.132	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.949	-0.970	41.361	-6.637	-6.637	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.910	0.956	41.902	7.327	7.327	0.000	0.000	0.000	0.000
132	A	140	ASN	0	0.041	0.014	35.526	-0.219	-0.219	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.033	-0.020	38.291	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.013	0.002	39.961	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	143	ILE	0	-0.021	0.005	36.447	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.862	0.907	33.668	8.651	8.651	0.000	0.000	0.000	0.000
137	A	145	GLN	0	-0.006	0.004	36.355	-0.098	-0.098	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.858	-0.932	38.830	-7.689	-7.689	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.003	-0.012	32.719	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.008	-0.009	34.374	-0.256	-0.256	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.049	-0.027	35.423	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	150	ILE	0	0.017	0.024	35.103	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	151	TRP	0	0.014	-0.008	29.372	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.039	-0.009	33.102	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.087	-0.043	34.980	0.104	0.104	0.000	0.000	0.000	0.000
146	A	154	ILE	0	0.002	0.013	31.937	0.010	0.010	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.056	0.015	31.459	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.929	0.956	32.257	8.269	8.269	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.735	0.858	35.119	8.297	8.297	0.000	0.000	0.000	0.000
150	A	158	PHE	0	0.013	0.011	30.937	0.041	0.041	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.037	0.043	30.647	-0.376	-0.376	0.000	0.000	0.000	0.000
152	A	160	ASN	0	-0.015	-0.015	30.371	-0.303	-0.303	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.815	-0.895	29.065	-10.224	-10.224	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.010	-0.013	25.478	-0.140	-0.140	0.000	0.000	0.000	0.000
155	A	163	GLU	-1	-0.835	-0.924	18.230	-16.645	-16.645	0.000	0.000	0.000	0.000
156	A	164	TRP	0	0.007	0.012	21.319	-0.600	-0.600	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.019	0.003	22.943	0.053	0.053	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.001	-0.003	20.925	-0.170	-0.170	0.000	0.000	0.000	0.000
159	A	167	PHE	0	0.004	-0.003	23.950	0.535	0.535	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.751	-0.852	24.301	-13.067	-13.067	0.000	0.000	0.000	0.000
161	A	169	THR	0	0.012	-0.017	25.290	0.376	0.376	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.001	-0.006	27.373	0.562	0.562	0.000	0.000	0.000	0.000
163	A	171	ASN	0	0.109	0.048	27.726	-0.782	-0.782	0.000	0.000	0.000	0.000
164	A	172	GLU	-1	-0.903	-0.930	28.350	-10.942	-10.942	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.005	0.016	29.931	0.374	0.374	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.023	-0.009	31.209	-0.162	-0.162	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.817	-0.928	33.873	-8.388	-8.388	0.000	0.000	0.000	0.000
168	A	176	GLY	0	0.034	0.028	36.694	0.256	0.256	0.000	0.000	0.000	0.000
169	A	177	ASP	-1	-0.926	-0.957	37.518	-7.951	-7.951	0.000	0.000	0.000	0.000
170	A	178	TRP	0	-0.053	-0.029	32.888	-0.241	-0.241	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.041	0.018	31.325	-0.327	-0.327	0.000	0.000	0.000	0.000
172	A	180	ASN	0	-0.082	-0.037	32.254	-0.351	-0.351	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.082	0.044	34.883	0.263	0.263	0.000	0.000	0.000	0.000
174	A	182	ASN	0	-0.003	-0.029	36.277	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	183	ASN	0	0.006	0.016	31.148	0.236	0.236	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.875	0.928	28.981	10.131	10.131	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.894	0.944	33.676	8.187	8.187	0.000	0.000	0.000	0.000
178	A	186	ASP	-1	-0.810	-0.897	34.733	-8.679	-8.679	0.000	0.000	0.000	0.000
179	A	187	GLY	0	-0.019	-0.013	34.747	0.029	0.029	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.004	0.007	31.491	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	189	ALA	0	-0.017	0.006	31.912	-0.169	-0.169	0.000	0.000	0.000	0.000
182	A	190	GLN	0	0.041	0.006	33.221	-0.283	-0.283	0.000	0.000	0.000	0.000
183	A	191	TYR	0	0.006	0.009	27.906	-0.177	-0.177	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.946	0.985	28.829	9.365	9.365	0.000	0.000	0.000	0.000
185	A	193	VAL	0	0.055	0.032	30.437	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.003	0.012	27.381	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	195	ASN	0	0.000	-0.012	25.111	-0.506	-0.506	0.000	0.000	0.000	0.000
188	A	196	GLU	-1	-0.839	-0.899	27.462	-9.171	-9.171	0.000	0.000	0.000	0.000
189	A	197	TRP	0	-0.006	-0.023	30.161	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	198	ASN	0	0.044	0.021	24.888	0.175	0.175	0.000	0.000	0.000	0.000
191	A	199	GLN	0	-0.037	-0.017	25.225	-0.435	-0.435	0.000	0.000	0.000	0.000
192	A	200	VAL	0	0.027	0.016	27.412	0.026	0.026	0.000	0.000	0.000	0.000
193	A	201	CYS	0	-0.058	-0.022	28.182	0.172	0.172	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.019	0.006	23.548	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.856	-0.918	26.538	-10.437	-10.437	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.035	-0.023	28.859	0.138	0.138	0.000	0.000	0.000	0.000
197	A	205	ILE	0	-0.033	-0.021	26.545	0.139	0.139	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.732	0.830	21.070	13.345	13.345	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.003	0.005	27.697	0.146	0.146	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.080	-0.029	30.808	0.345	0.345	0.000	0.000	0.000	0.000
201	A	209	GLY	0	-0.006	0.005	30.632	0.215	0.215	0.000	0.000	0.000	0.000
202	A	210	GLY	0	-0.003	-0.009	29.944	-0.152	-0.152	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.885	0.922	26.105	10.694	10.694	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.025	-0.020	25.349	-0.677	-0.677	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.915	-0.942	23.561	-11.712	-11.712	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.017	-0.011	20.196	-0.238	-0.238	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.779	0.911	20.446	11.082	11.082	0.000	0.000	0.000	0.000
208	A	216	TYR	0	0.034	0.010	14.986	-0.459	-0.459	0.000	0.000	0.000	0.000
209	A	217	ILE	0	0.015	0.006	20.237	0.645	0.645	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.045	-0.011	20.319	-0.715	-0.715	0.000	0.000	0.000	0.000
211	A	219	VAL	0	0.006	-0.008	20.305	0.794	0.794	0.000	0.000	0.000	0.000
212	A	220	PRO	0	0.032	0.029	21.389	-0.735	-0.735	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.054	0.019	23.497	0.249	0.249	0.000	0.000	0.000	0.000
214	A	222	TYR	0	-0.025	-0.036	24.521	0.224	0.224	0.000	0.000	0.000	0.000
215	A	223	VAL	0	-0.057	-0.026	27.485	-0.220	-0.220	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.016	0.010	25.156	-0.139	-0.139	0.000	0.000	0.000	0.000
217	A	225	ASN	0	0.054	0.038	24.867	-0.710	-0.710	0.000	0.000	0.000	0.000
218	A	226	PRO	0	0.049	0.019	20.401	-0.180	-0.180	0.000	0.000	0.000	0.000
219	A	227	ASP	-1	-0.775	-0.854	21.201	-14.635	-14.635	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.022	-0.006	22.859	0.021	0.021	0.000	0.000	0.000	0.000
221	A	229	THR	0	-0.028	-0.038	19.801	0.229	0.229	0.000	0.000	0.000	0.000
222	A	230	VAL	0	-0.043	-0.027	17.260	-0.223	-0.223	0.000	0.000	0.000	0.000
223	A	231	GLU	-1	-0.973	-0.994	19.559	-12.655	-12.655	0.000	0.000	0.000	0.000
224	A	232	ASN	0	-0.058	-0.031	22.448	0.620	0.620	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.057	-0.007	19.070	0.313	0.313	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.053	-0.032	20.931	-0.465	-0.465	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.044	-0.034	15.625	0.030	0.030	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.016	-0.004	20.115	0.106	0.106	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.929	-0.959	20.928	-13.496	-13.496	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.754	-0.843	19.981	-13.271	-13.271	0.000	0.000	0.000	0.000
231	A	239	VAL	0	-0.028	-0.017	21.862	0.009	0.009	0.000	0.000	0.000	0.000
232	A	240	VAL	0	-0.024	-0.011	19.004	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	241	PRO	0	-0.005	0.009	14.427	-0.151	-0.151	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.071	-0.060	11.190	0.128	0.128	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.903	0.954	14.171	16.429	16.429	0.000	0.000	0.000	0.000
236	A	244	LEU	0	0.032	0.030	16.406	0.655	0.655	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.057	-0.033	15.635	-1.820	-1.820	0.000	0.000	0.000	0.000
238	A	246	VAL	0	-0.002	0.011	16.190	1.040	1.040	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.015	0.015	18.033	-0.655	-0.655	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.030	-0.021	19.302	0.434	0.434	0.000	0.000	0.000	0.000
241	A	249	HIS	1	0.787	0.864	22.064	11.895	11.895	0.000	0.000	0.000	0.000
242	A	250	SER	0	-0.048	-0.049	22.632	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	251	TYR	0	0.009	-0.024	24.541	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.865	-0.868	24.488	-11.955	-11.955	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.001	-0.006	25.760	-0.359	-0.359	0.000	0.000	0.000	0.000
246	A	254	TRP	0	0.164	0.066	28.489	0.082	0.082	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.850	-0.925	31.323	-8.682	-8.682	0.000	0.000	0.000	0.000
248	A	256	TYR	0	-0.046	0.000	28.570	0.102	0.102	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.010	-0.005	28.490	0.211	0.211	0.000	0.000	0.000	0.000
250	A	258	GLY	0	0.046	0.018	30.604	0.037	0.037	0.000	0.000	0.000	0.000
251	A	259	SER	0	-0.064	-0.052	33.083	0.236	0.236	0.000	0.000	0.000	0.000
252	A	260	ALA	0	-0.059	-0.018	34.980	0.249	0.249	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.930	0.966	36.261	8.179	8.179	0.000	0.000	0.000	0.000
254	A	262	TYR	0	-0.030	-0.001	34.473	0.164	0.164	0.000	0.000	0.000	0.000
255	A	263	ASN	0	-0.050	-0.040	34.921	-0.347	-0.347	0.000	0.000	0.000	0.000
256	A	264	GLU	-1	-0.759	-0.848	32.739	-8.759	-8.759	0.000	0.000	0.000	0.000
257	A	265	TRP	0	0.011	-0.004	22.386	-0.105	-0.105	0.000	0.000	0.000	0.000
258	A	266	GLY	0	0.021	0.013	26.739	-0.114	-0.114	0.000	0.000	0.000	0.000
259	A	267	HIS	1	0.813	0.901	25.299	12.164	12.164	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.020	-0.025	28.299	0.146	0.146	0.000	0.000	0.000	0.000
261	A	269	GLY	0	-0.027	-0.002	30.657	0.331	0.331	0.000	0.000	0.000	0.000
262	A	270	LYS	1	0.900	0.930	32.566	8.418	8.418	0.000	0.000	0.000	0.000
263	A	271	ASP	-1	-0.866	-0.935	35.870	-8.206	-8.206	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.015	0.001	31.686	-0.159	-0.159	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.038	0.011	31.052	0.223	0.223	0.000	0.000	0.000	0.000
266	A	274	PRO	0	-0.028	-0.021	31.754	-0.276	-0.276	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.017	0.012	30.400	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	276	VAL	0	-0.025	-0.003	26.733	-0.395	-0.395	0.000	0.000	0.000	0.000
269	A	277	GLY	0	0.032	0.003	25.867	0.217	0.217	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.763	-0.863	21.032	-12.567	-12.567	0.000	0.000	0.000	0.000
271	A	279	GLU	-1	-0.931	-0.963	20.340	-13.743	-13.743	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.007	-0.004	20.433	-0.546	-0.546	0.000	0.000	0.000	0.000
273	A	281	TYR	0	0.036	0.021	19.012	-0.703	-0.703	0.000	0.000	0.000	0.000
274	A	282	VAL	0	0.039	0.005	15.017	-0.808	-0.808	0.000	0.000	0.000	0.000
275	A	283	GLY	0	-0.007	0.002	16.232	-1.100	-1.100	0.000	0.000	0.000	0.000
276	A	284	MET	0	-0.003	0.010	17.670	-0.957	-0.957	0.000	0.000	0.000	0.000
277	A	285	LEU	0	0.024	0.003	14.461	-0.737	-0.737	0.000	0.000	0.000	0.000
278	A	286	ASN	0	-0.010	-0.006	12.828	-2.872	-2.872	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.796	0.880	13.600	13.637	13.637	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.058	0.043	15.069	-0.408	-0.408	0.000	0.000	0.000	0.000
281	A	289	PHE	0	-0.020	-0.012	5.672	-1.466	-1.466	0.000	0.000	0.000	0.000
282	A	290	ASN	0	-0.038	-0.041	10.133	-3.533	-3.533	0.000	0.000	0.000	0.000
283	A	291	MET	0	-0.031	-0.001	11.190	-0.748	-0.748	0.000	0.000	0.000	0.000
284	A	292	TYR	0	0.049	0.027	11.758	0.293	0.293	0.000	0.000	0.000	0.000
285	A	293	ILE	0	0.043	0.046	7.141	-1.872	-1.872	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.876	0.937	5.768	23.708	23.708	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.894	0.941	5.645	19.770	19.770	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.011	0.002	6.937	1.112	1.112	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.008	0.002	7.680	1.735	1.735	0.000	0.000	0.000	0.000
290	A	298	PRO	0	0.012	0.003	11.199	-0.986	-0.986	0.000	0.000	0.000	0.000
291	A	299	VAL	0	0.005	0.000	12.541	1.526	1.526	0.000	0.000	0.000	0.000
292	A	300	TYR	0	-0.041	-0.036	14.915	-0.904	-0.904	0.000	0.000	0.000	0.000
293	A	301	PHE	0	0.028	-0.002	17.055	0.676	0.676	0.000	0.000	0.000	0.000
294	A	302	GLY	0	0.021	0.010	20.314	0.150	0.150	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.794	-0.872	23.314	-10.587	-10.587	0.000	0.000	0.000	0.000
296	A	304	PHE	0	0.019	0.005	21.840	-0.382	-0.382	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.019	0.004	24.674	0.249	0.249	0.000	0.000	0.000	0.000
298	A	306	ALA	0	0.037	0.014	26.881	0.038	0.038	0.000	0.000	0.000	0.000
299	A	307	VAL	0	-0.049	0.001	29.477	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	308	ARG	1	0.849	0.942	32.859	8.233	8.233	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.793	0.878	32.178	9.694	9.694	0.000	0.000	0.000	0.000
302	A	310	ALA	0	-0.027	-0.023	36.858	0.038	0.038	0.000	0.000	0.000	0.000
303	A	311	SER	0	-0.003	0.021	39.210	0.062	0.062	0.000	0.000	0.000	0.000
304	A	312	LYS	1	1.027	0.987	37.456	7.688	7.688	0.000	0.000	0.000	0.000
305	A	313	ALA	0	0.054	0.036	35.890	-0.216	-0.216	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.803	-0.918	34.757	-8.589	-8.589	0.000	0.000	0.000	0.000
307	A	315	GLU	-1	-0.820	-0.921	32.952	-9.799	-9.799	0.000	0.000	0.000	0.000
308	A	316	GLU	-1	-0.919	-0.965	31.433	-10.190	-10.190	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.013	-0.011	29.619	-0.474	-0.474	0.000	0.000	0.000	0.000
310	A	318	ARG	1	0.830	0.939	28.412	9.726	9.726	0.000	0.000	0.000	0.000
311	A	319	LEU	0	-0.031	-0.015	27.280	-0.523	-0.523	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.056	-0.044	23.806	-0.669	-0.669	0.000	0.000	0.000	0.000
313	A	321	TYR	0	-0.021	-0.041	23.772	-0.664	-0.664	0.000	0.000	0.000	0.000
314	A	322	PHE	0	-0.001	-0.002	22.692	-0.583	-0.583	0.000	0.000	0.000	0.000
315	A	323	ARG	1	0.982	0.988	21.144	11.574	11.574	0.000	0.000	0.000	0.000
316	A	324	TYR	0	0.038	0.031	19.053	-1.157	-1.157	0.000	0.000	0.000	0.000
317	A	325	ILE	0	0.004	-0.006	17.922	-1.094	-1.094	0.000	0.000	0.000	0.000
318	A	326	CYS	0	0.000	0.007	17.168	-0.689	-0.689	0.000	0.000	0.000	0.000
319	A	327	LYS	1	0.841	0.947	11.840	21.899	21.899	0.000	0.000	0.000	0.000
320	A	328	ALA	0	0.020	-0.003	13.312	-1.798	-1.798	0.000	0.000	0.000	0.000
321	A	329	MET	0	-0.033	-0.005	12.514	-1.715	-1.715	0.000	0.000	0.000	0.000
322	A	330	ARG	1	0.876	0.950	9.329	23.498	23.498	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.874	-0.931	8.827	-28.695	-28.695	0.000	0.000	0.000	0.000
324	A	332	ARG	1	0.764	0.877	7.497	19.952	19.952	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.859	0.896	1.896	62.430	61.253	5.775	-1.785	-2.814	-0.010
326	A	334	ILE	0	-0.001	0.012	9.067	0.687	0.687	0.000	0.000	0.000	0.000
327	A	335	SER	0	0.017	0.028	12.822	0.582	0.582	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.016	-0.013	15.484	0.370	0.370	0.000	0.000	0.000	0.000
329	A	337	LEU	0	-0.047	0.003	19.077	0.196	0.196	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.022	-0.026	22.584	0.265	0.265	0.000	0.000	0.000	0.000
331	A	339	TRP	0	0.012	0.008	25.239	0.132	0.132	0.000	0.000	0.000	0.000
332	A	340	ASP	-1	-0.665	-0.812	28.593	-9.470	-9.470	0.000	0.000	0.000	0.000
333	A	341	ASN	0	0.034	-0.004	31.386	0.052	0.052	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.008	0.006	34.743	0.276	0.276	0.000	0.000	0.000	0.000
335	A	343	ASN	0	-0.021	-0.008	36.777	0.326	0.326	0.000	0.000	0.000	0.000
336	A	344	SER	0	0.037	0.018	37.352	-0.176	-0.176	0.000	0.000	0.000	0.000
337	A	345	LYS	1	0.826	0.915	39.291	7.859	7.859	0.000	0.000	0.000	0.000
338	A	346	ALA	0	-0.006	0.002	38.339	-0.226	-0.226	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.029	0.006	37.741	0.221	0.221	0.000	0.000	0.000	0.000
340	A	348	ASN	0	0.052	0.017	37.452	-0.237	-0.237	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.816	-0.924	36.346	-8.357	-8.357	0.000	0.000	0.000	0.000
342	A	350	GLY	0	-0.033	0.019	36.704	0.017	0.017	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.027	-0.003	30.364	-0.183	-0.183	0.000	0.000	0.000	0.000
344	A	352	GLY	0	-0.013	0.021	32.382	-0.297	-0.297	0.000	0.000	0.000	0.000
345	A	353	VAL	0	-0.063	-0.041	29.510	0.102	0.102	0.000	0.000	0.000	0.000
346	A	354	ILE	0	-0.029	-0.013	29.724	0.097	0.097	0.000	0.000	0.000	0.000
347	A	355	ASP	-1	-0.836	-0.927	33.611	-8.007	-8.007	0.000	0.000	0.000	0.000
348	A	356	HIS	1	0.824	0.885	34.026	9.035	9.035	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.027	0.057	36.551	-0.053	-0.053	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.085	-0.034	38.719	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	359	GLY	0	0.038	0.029	34.316	-0.029	-0.029	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.911	0.956	34.016	7.706	7.706	0.000	0.000	0.000	0.000
353	A	361	PHE	0	0.039	0.022	30.050	0.007	0.007	0.000	0.000	0.000	0.000
354	A	362	ILE	0	-0.011	0.010	35.094	0.347	0.347	0.000	0.000	0.000	0.000
355	A	363	GLY	0	-0.018	-0.013	36.148	-0.156	-0.156	0.000	0.000	0.000	0.000
356	A	364	ASN	0	-0.010	-0.014	35.251	-0.050	-0.050	0.000	0.000	0.000	0.000
357	A	365	GLY	0	0.050	0.018	32.617	-0.239	-0.239	0.000	0.000	0.000	0.000
358	A	366	GLU	-1	-0.945	-0.968	30.519	-10.106	-10.106	0.000	0.000	0.000	0.000
359	A	367	GLN	0	0.016	-0.010	29.253	-0.230	-0.230	0.000	0.000	0.000	0.000
360	A	368	ALA	0	0.022	0.014	28.242	-0.348	-0.348	0.000	0.000	0.000	0.000
361	A	369	VAL	0	0.010	0.002	26.144	-0.462	-0.462	0.000	0.000	0.000	0.000
362	A	370	ARG	1	0.790	0.873	23.607	11.757	11.757	0.000	0.000	0.000	0.000
363	A	371	ALA	0	-0.020	0.004	23.593	-0.549	-0.549	0.000	0.000	0.000	0.000
364	A	372	MET	0	-0.028	-0.011	21.658	-0.717	-0.717	0.000	0.000	0.000	0.000
365	A	373	ILE	0	-0.002	-0.001	19.919	-0.872	-0.872	0.000	0.000	0.000	0.000
366	A	374	ASP	-1	-0.788	-0.885	19.066	-14.039	-14.039	0.000	0.000	0.000	0.000
367	A	375	SER	0	-0.076	-0.021	18.694	-0.821	-0.821	0.000	0.000	0.000	0.000
368	A	376	TRP	0	-0.025	-0.011	12.521	-1.206	-1.206	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.771	-0.878	14.165	-19.684	-19.684	0.000	0.000	0.000	0.000
370	A	378	ASN	0	-0.026	0.010	15.182	-1.318	-1.318	0.000	0.000	0.000	0.000
371	A	379	ASN	0	-0.017	-0.015	12.603	-2.771	-2.771	0.000	0.000	0.000	0.000
372	A	380	ASP	-1	-0.832	-0.907	13.495	-17.619	-17.619	0.000	0.000	0.000	0.000
373	A	381	PRO	0	-0.029	-0.016	11.954	-0.448	-0.448	0.000	0.000	0.000	0.000
374	A	382	ASN	0	-0.076	-0.057	13.503	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	383	TYR	0	-0.056	-0.029	15.823	1.262	1.262	0.000	0.000	0.000	0.000
376	A	384	THR	0	0.010	-0.007	14.061	-1.161	-1.161	0.000	0.000	0.000	0.000
377	A	385	LEU	0	0.057	0.012	14.487	0.887	0.887	0.000	0.000	0.000	0.000
378	A	386	GLN	0	-0.060	-0.031	16.505	0.368	0.368	0.000	0.000	0.000	0.000
379	A	387	SER	0	0.019	0.015	18.497	0.688	0.688	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.011	0.001	17.875	0.684	0.684	0.000	0.000	0.000	0.000
381	A	389	TYR	0	-0.015	-0.007	20.677	0.803	0.803	0.000	0.000	0.000	0.000
382	A	390	ASP	-1	-0.853	-0.939	22.518	-12.401	-12.401	0.000	0.000	0.000	0.000
383	A	391	SER	0	-0.102	-0.045	24.093	0.456	0.456	0.000	0.000	0.000	0.000
384	A	392	ALA	0	-0.042	-0.018	26.030	0.219	0.219	0.000	0.000	0.000	0.000
385	A	393	PRO	0	0.006	0.012	27.332	0.262	0.262	0.000	0.000	0.000	0.000
386	A	394	GLU	-1	-0.926	-0.950	30.901	-8.497	-8.497	0.000	0.000	0.000	0.000
387	A	395	SER	0	-0.056	-0.032	34.171	0.186	0.186	0.000	0.000	0.000	0.000
388	A	396	SER	0	-0.030	-0.015	35.936	0.223	0.223	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.826	0.915	37.513	8.346	8.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ARG)