FMO DATABASE

FMODB ID: 98272

Calculation Name: 1TVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TVL

Chain ID: A

ChEMBL ID:

UniProt ID: O34974

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	390
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6522073.647054
FMO2-HF: Nuclear repulsion	6372139.361261
FMO2-HF: Total energy	-149934.285793
FMO2-MP2: Total energy	-150381.079753

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:3:ARG)

Summations of interaction energy for fragment #1(A:3: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.
-325.072	-316.836	42.009	-19.822	-30.422	-0.218

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.857

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	5	ASP	-1	-0.826	-0.885	1.873	-113.945	-116.571	18.099	-7.243	-8.229	-0.088
4	A	6	PHE	0	0.012	0.002	3.492	-1.085	-0.666	0.035	-0.265	-0.189	-0.001
5	A	7	ILE	0	-0.018	0.001	5.065	-5.150	-4.963	-0.001	-0.005	-0.181	0.000
6	A	8	GLN	0	-0.058	-0.028	6.676	2.950	2.950	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.048	0.012	8.916	-1.371	-1.371	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.023	0.024	11.811	1.017	1.017	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.010	0.004	14.350	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.025	-0.006	17.701	0.407	0.407	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.052	-0.015	19.678	0.345	0.345	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.010	-0.017	23.353	0.177	0.177	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.032	0.021	25.387	0.295	0.295	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.041	-0.014	28.459	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.023	0.016	26.458	0.065	0.065	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.062	-0.050	25.542	0.289	0.289	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.013	-0.007	26.571	0.203	0.203	0.000	0.000	0.000	0.000
18	A	20	THR	0	0.009	-0.033	29.293	0.015	0.015	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.807	-0.891	32.656	-8.520	-8.520	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.048	0.031	30.668	0.131	0.131	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.013	-0.024	31.715	0.110	0.110	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.823	0.909	33.810	8.462	8.462	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.015	0.008	33.068	0.214	0.214	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.008	-0.015	35.038	0.032	0.032	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.905	-0.944	32.604	-9.494	-9.494	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.092	-0.038	30.848	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.774	-0.848	33.321	-8.670	-8.670	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.008	-0.017	34.106	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.085	-0.063	36.090	0.027	0.027	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.031	0.004	31.005	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	33	SER	0	0.015	-0.029	30.876	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.042	-0.012	32.070	-0.113	-0.113	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.029	0.001	33.520	0.234	0.234	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.066	0.005	31.683	-0.335	-0.335	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.841	-0.924	31.913	-9.565	-9.565	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.013	0.006	27.560	-0.328	-0.328	0.000	0.000	0.000	0.000
37	A	39	TYR	0	0.005	-0.016	26.806	-0.585	-0.585	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.033	-0.011	27.034	-0.482	-0.482	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.911	0.956	27.675	9.251	9.251	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.900	0.956	23.701	12.622	12.622	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.013	0.005	22.987	-0.677	-0.677	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.026	-0.022	22.937	-0.402	-0.402	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.039	-0.006	22.347	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.025	0.005	19.076	-0.564	-0.564	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.793	-0.883	19.095	-14.676	-14.676	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.868	0.935	20.443	12.521	12.521	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.023	0.015	18.576	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.036	-0.005	15.637	-1.514	-1.514	0.000	0.000	0.000	0.000
49	A	51	PHE	0	-0.023	-0.001	14.638	-1.379	-1.379	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.036	0.017	11.915	0.266	0.266	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.059	-0.026	11.503	1.192	1.192	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.017	0.027	16.469	-0.331	-0.331	0.000	0.000	0.000	0.000
53	A	55	PHE	0	0.004	-0.025	17.390	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.004	0.016	19.471	0.379	0.379	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.015	0.014	22.087	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.850	-0.957	23.407	-10.555	-10.555	0.000	0.000	0.000	0.000
57	A	59	GLY	0	-0.081	-0.043	26.580	-0.237	-0.237	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.004	0.002	29.417	0.291	0.291	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.030	-0.023	32.667	0.362	0.362	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.022	0.035	33.759	-0.280	-0.280	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.013	-0.007	36.088	0.159	0.159	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.856	-0.940	38.055	-7.691	-7.691	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.905	0.946	37.662	7.591	7.591	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.042	-0.001	33.896	-0.283	-0.283	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.040	0.028	28.476	0.199	0.199	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.076	0.015	32.984	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.043	0.062	26.579	0.527	0.527	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.067	-0.055	26.626	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.034	0.000	31.989	0.135	0.135	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.029	-0.016	34.662	0.311	0.311	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.949	0.993	27.333	10.650	10.650	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.030	-0.005	30.304	0.232	0.232	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.732	-0.832	30.421	-10.541	-10.541	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.025	0.002	25.601	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.030	-0.018	26.731	-0.223	-0.223	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.056	-0.043	28.616	0.025	0.025	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.008	0.006	27.025	0.026	0.026	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.015	0.011	22.951	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.016	-0.028	26.624	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.046	-0.023	29.243	0.115	0.115	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.018	0.005	25.478	0.082	0.082	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.007	0.018	26.338	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.051	-0.020	27.358	0.025	0.025	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.053	-0.021	28.708	0.261	0.261	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.014	0.000	24.179	-0.288	-0.288	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.856	0.913	24.144	12.054	12.054	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.022	-0.024	19.434	0.532	0.532	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.041	0.015	17.988	-0.727	-0.727	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.046	0.006	17.556	0.756	0.756	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.040	-0.020	18.549	0.247	0.247	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.003	0.007	16.340	0.398	0.398	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.035	0.009	19.810	0.222	0.222	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.040	-0.014	22.319	-0.477	-0.477	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.020	0.010	23.414	0.571	0.571	0.000	0.000	0.000	0.000
95	A	97	SER	0	-0.017	-0.005	25.010	-0.178	-0.178	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.027	0.005	25.567	0.163	0.163	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.004	0.012	28.337	0.374	0.374	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.064	-0.048	31.282	0.394	0.394	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.012	0.008	31.538	0.320	0.320	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.809	-0.901	32.367	-8.957	-8.957	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.042	0.026	30.266	-0.154	-0.154	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.039	0.007	31.028	-0.180	-0.180	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.047	-0.027	32.915	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.069	0.033	27.176	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.018	0.020	28.094	-0.218	-0.218	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.930	0.951	28.878	8.590	8.590	0.000	0.000	0.000	0.000
107	A	109	GLN	0	-0.029	-0.015	30.111	-0.176	-0.176	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.033	0.023	23.636	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	111	MET	0	0.000	0.022	26.016	-0.351	-0.351	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.001	-0.013	27.645	0.110	0.110	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.008	0.003	24.474	0.065	0.065	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.725	-0.815	22.861	-13.945	-13.945	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.109	-0.063	25.572	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.067	-0.031	28.702	0.068	0.068	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.016	-0.021	24.566	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.045	-0.011	25.005	-0.317	-0.317	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.033	-0.014	22.634	-0.335	-0.335	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.888	0.920	20.006	12.661	12.661	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.020	0.025	20.209	-0.406	-0.406	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.022	0.001	18.484	-0.687	-0.687	0.000	0.000	0.000	0.000
121	A	123	TRP	0	-0.026	-0.023	19.398	0.651	0.651	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.015	-0.014	18.726	-1.187	-1.187	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.020	0.024	19.670	0.872	0.872	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.034	0.012	21.116	-0.378	-0.378	0.000	0.000	0.000	0.000
125	A	127	THR	0	0.042	0.014	23.007	0.554	0.554	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.026	-0.013	25.543	0.689	0.689	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.009	0.024	27.123	-0.200	-0.200	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.026	-0.015	29.121	0.048	0.048	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.767	-0.898	31.448	-8.649	-8.649	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.031	-0.023	34.641	0.214	0.214	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.027	0.017	33.182	0.173	0.173	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.022	0.021	35.211	0.105	0.105	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.973	0.987	37.044	8.062	8.062	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.040	-0.012	36.813	0.358	0.358	0.000	0.000	0.000	0.000
135	A	137	HIS	1	0.799	0.887	35.047	8.846	8.846	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.004	0.004	38.927	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.923	0.975	35.571	8.714	8.714	0.000	0.000	0.000	0.000
138	A	140	SER	0	0.023	0.009	40.824	0.059	0.059	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.073	-0.048	38.202	0.221	0.221	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.063	-0.021	31.834	0.004	0.004	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.015	0.022	33.406	0.157	0.157	0.000	0.000	0.000	0.000
142	A	144	GLU	-1	-0.812	-0.887	32.663	-9.779	-9.779	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.051	0.011	25.845	-0.535	-0.535	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.010	-0.021	28.775	-0.450	-0.450	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.793	-0.871	29.685	-8.912	-8.912	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.819	0.898	28.459	10.340	10.340	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.014	0.001	22.044	-0.529	-0.529	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.923	-0.946	26.744	-10.002	-10.002	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.049	-0.027	29.319	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.019	-0.019	24.969	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.011	0.005	23.225	-0.548	-0.548	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.708	-0.853	26.155	-9.238	-9.238	0.000	0.000	0.000	0.000
153	A	155	HIS	0	-0.041	-0.026	27.698	-0.252	-0.252	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.014	-0.007	20.783	0.018	0.018	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.849	-0.911	25.496	-11.947	-11.947	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.026	-0.012	27.066	0.179	0.179	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.064	-0.025	25.532	0.183	0.183	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.920	0.956	17.792	15.543	15.543	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.021	0.020	25.854	0.049	0.049	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.053	-0.023	29.111	0.311	0.311	0.000	0.000	0.000	0.000
161	A	163	TRP	0	0.009	-0.005	22.029	0.191	0.191	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.073	-0.020	25.054	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.017	-0.008	29.127	0.361	0.361	0.000	0.000	0.000	0.000
164	A	166	TRP	0	-0.050	-0.025	31.809	0.400	0.400	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.761	-0.862	30.585	-9.788	-9.788	0.000	0.000	0.000	0.000
166	A	168	HIS	0	-0.030	-0.021	27.806	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.825	-0.891	29.821	-9.570	-9.570	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.003	0.000	32.897	0.327	0.327	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.026	-0.023	34.303	0.355	0.355	0.000	0.000	0.000	0.000
170	A	172	ILE	0	0.001	0.015	37.047	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.057	-0.027	37.529	0.043	0.043	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.028	0.018	41.381	0.188	0.188	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.983	0.972	44.291	7.191	7.191	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.934	0.975	47.157	6.329	6.329	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.000	-0.007	46.694	0.101	0.101	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.038	0.028	48.086	0.105	0.105	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.034	-0.002	42.942	0.057	0.057	0.000	0.000	0.000	0.000
178	A	180	PHE	0	0.013	0.002	40.032	-0.118	-0.118	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.004	-0.014	39.089	-0.182	-0.182	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.842	-0.921	38.476	-7.715	-7.715	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.030	-0.027	39.292	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.011	0.013	39.784	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.772	0.873	33.535	9.069	9.069	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.035	-0.004	35.233	-0.231	-0.231	0.000	0.000	0.000	0.000
185	A	187	HIS	1	0.781	0.862	33.001	9.219	9.219	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.913	0.972	35.624	7.422	7.422	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.054	0.022	31.731	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.099	-0.064	35.453	0.204	0.204	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.005	0.010	33.423	0.065	0.065	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.879	0.910	36.435	7.782	7.782	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.019	0.025	35.564	0.031	0.031	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.925	0.978	35.668	8.591	8.591	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.101	-0.091	33.121	0.179	0.179	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.001	0.001	31.398	0.040	0.040	0.000	0.000	0.000	0.000
195	A	197	GLN	0	-0.038	-0.024	36.072	0.136	0.136	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.005	-0.002	34.824	0.073	0.073	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.886	-0.924	36.992	-7.485	-7.485	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.047	0.047	36.788	-0.163	-0.163	0.000	0.000	0.000	0.000
199	A	201	PRO	0	-0.021	-0.036	36.341	0.252	0.252	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.021	0.002	30.648	0.213	0.213	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.031	-0.009	34.864	-0.144	-0.144	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.025	0.015	31.204	0.136	0.136	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.017	0.012	31.887	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.816	0.902	24.041	11.927	11.927	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.006	-0.033	23.899	0.257	0.257	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.941	0.959	24.135	11.452	11.452	0.000	0.000	0.000	0.000
207	A	209	GLN	0	0.029	0.010	18.633	-1.129	-1.129	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.005	0.001	20.904	-0.542	-0.542	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.823	-0.924	21.197	-12.695	-12.695	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.048	0.022	20.655	-0.713	-0.713	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.026	0.014	14.272	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.032	-0.016	16.707	0.715	0.715	0.000	0.000	0.000	0.000
213	A	215	PHE	0	0.011	-0.006	12.669	-1.116	-1.116	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.008	-0.026	15.049	1.103	1.103	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.036	0.021	15.112	-1.257	-1.257	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.015	0.013	17.067	0.542	0.542	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.035	0.014	17.022	-0.617	-0.617	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.017	-0.010	18.611	-0.165	-0.165	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.802	-0.890	20.139	-14.586	-14.586	0.000	0.000	0.000	0.000
220	A	222	THR	0	0.044	0.014	21.102	-0.248	-0.248	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.006	0.000	20.648	-0.152	-0.152	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.859	0.910	15.666	17.358	17.358	0.000	0.000	0.000	0.000
223	A	225	GLN	0	0.020	0.013	16.635	-1.176	-1.176	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.018	-0.015	18.725	-0.217	-0.217	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.018	-0.002	15.123	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.045	0.031	14.081	-0.714	-0.714	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.906	0.974	15.152	12.568	12.568	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.079	-0.044	17.632	0.495	0.495	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.068	-0.018	14.189	0.346	0.346	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.751	-0.867	12.794	-19.390	-19.390	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.004	0.004	10.306	-2.585	-2.585	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.003	-0.007	10.296	2.413	2.413	0.000	0.000	0.000	0.000
233	A	235	PHE	0	-0.038	-0.005	10.822	-1.937	-1.937	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.007	-0.007	10.687	1.359	1.359	0.000	0.000	0.000	0.000
235	A	237	HIS	0	0.009	0.020	13.410	-0.837	-0.837	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.015	-0.033	12.362	-1.161	-1.161	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.060	-0.020	13.595	0.445	0.445	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.022	-0.023	15.031	0.446	0.446	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.009	0.030	8.815	-1.152	-1.152	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.859	-0.948	11.324	-20.491	-20.491	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.845	-0.905	13.314	-17.393	-17.393	0.000	0.000	0.000	0.000
242	A	244	THR	0	-0.050	-0.041	8.864	-0.072	-0.072	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.897	0.941	7.566	31.612	31.612	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.027	0.003	9.598	-0.621	-0.621	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.026	-0.018	10.396	0.568	0.568	0.000	0.000	0.000	0.000
246	A	248	TYR	0	-0.006	-0.046	2.688	4.428	5.518	0.045	-0.485	-0.650	0.000
247	A	249	ALA	0	0.000	-0.003	8.771	-0.390	-0.390	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.808	-0.888	10.362	-17.484	-17.484	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.011	-0.010	11.130	1.067	1.067	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.816	0.910	4.668	47.622	47.667	-0.001	0.000	-0.043	0.000
251	A	253	SER	0	-0.004	0.001	10.502	0.835	0.835	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.778	0.863	13.792	17.488	17.488	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.016	-0.010	12.201	0.909	0.909	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.020	-0.007	13.730	0.853	0.853	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.918	-0.958	15.207	-15.593	-15.593	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.936	-0.954	17.448	-13.588	-13.588	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.063	-0.022	18.248	0.552	0.552	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.767	0.864	13.773	20.050	20.050	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.796	-0.872	10.514	-27.388	-27.388	0.000	0.000	0.000	0.000
260	A	262	PRO	0	0.045	0.024	8.806	-0.957	-0.957	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.071	-0.051	6.463	-3.150	-3.150	0.000	0.000	0.000	0.000
262	A	264	SER	0	-0.080	-0.068	7.496	-1.096	-1.096	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.017	-0.003	8.723	1.875	1.875	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.814	0.912	3.019	52.177	52.705	0.016	-0.187	-0.357	0.000
265	A	267	ILE	0	0.002	-0.002	5.638	4.950	4.950	0.000	0.000	0.000	0.000
266	A	268	PHE	0	0.001	-0.013	6.274	-5.359	-5.359	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.022	0.006	7.378	3.526	3.526	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.001	0.013	10.501	-0.322	-0.322	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.016	0.021	11.955	0.543	0.543	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.004	-0.011	14.891	0.485	0.485	0.000	0.000	0.000	0.000
271	A	273	PRO	0	-0.020	0.008	16.178	0.632	0.632	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.012	-0.013	18.385	0.584	0.584	0.000	0.000	0.000	0.000
273	A	275	VAL	0	0.024	0.008	18.983	-0.112	-0.112	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.071	-0.039	21.797	0.532	0.532	0.000	0.000	0.000	0.000
275	A	277	ASP	-1	-0.801	-0.882	23.669	-12.585	-12.585	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.031	-0.031	25.584	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.943	-0.979	24.145	-12.836	-12.836	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.879	-0.951	25.914	-10.720	-10.720	0.000	0.000	0.000	0.000
279	A	281	GLU	-1	-0.848	-0.904	27.969	-10.899	-10.899	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.015	-0.004	24.254	0.055	0.055	0.000	0.000	0.000	0.000
281	A	283	GLU	-1	-0.792	-0.870	26.316	-11.172	-11.172	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.869	0.914	28.070	9.448	9.448	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.963	0.980	27.092	11.428	11.428	0.000	0.000	0.000	0.000
284	A	286	TYR	0	-0.066	-0.054	25.825	0.113	0.113	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.841	0.901	27.887	9.775	9.775	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.817	-0.886	31.379	-9.269	-9.269	0.000	0.000	0.000	0.000
287	A	289	PHE	0	0.004	-0.014	29.045	0.145	0.145	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.020	-0.007	29.784	0.160	0.160	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.937	-0.966	31.392	-8.691	-8.691	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.052	-0.001	32.410	0.303	0.303	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.031	-0.006	33.606	0.204	0.204	0.000	0.000	0.000	0.000
292	A	294	PRO	0	-0.018	-0.013	35.972	0.159	0.159	0.000	0.000	0.000	0.000
293	A	295	ILE	0	0.008	-0.019	38.765	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.890	-0.932	39.803	-7.957	-7.957	0.000	0.000	0.000	0.000
295	A	297	ASN	0	-0.002	0.009	36.333	0.015	0.015	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.020	-0.014	36.823	-0.226	-0.226	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.093	-0.037	39.000	0.018	0.018	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.047	-0.021	33.617	-0.066	-0.066	0.000	0.000	0.000	0.000
299	A	341	GLU	-1	-0.851	-0.923	29.647	-10.437	-10.437	0.000	0.000	0.000	0.000
300	A	342	ALA	0	0.004	0.008	30.280	0.331	0.331	0.000	0.000	0.000	0.000
301	A	343	LYS	1	0.878	0.905	26.636	10.877	10.877	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.001	0.007	30.790	0.203	0.203	0.000	0.000	0.000	0.000
303	A	345	ARG	1	0.825	0.872	27.493	10.830	10.830	0.000	0.000	0.000	0.000
304	A	346	ASN	0	-0.032	-0.023	32.187	0.052	0.052	0.000	0.000	0.000	0.000
305	A	347	LEU	0	0.009	0.030	30.721	0.106	0.106	0.000	0.000	0.000	0.000
306	A	348	THR	0	-0.027	-0.052	35.305	0.252	0.252	0.000	0.000	0.000	0.000
307	A	349	LEU	0	0.039	0.007	36.830	-0.178	-0.178	0.000	0.000	0.000	0.000
308	A	350	ARG	1	0.954	0.984	37.444	7.610	7.610	0.000	0.000	0.000	0.000
309	A	351	GLU	-1	-0.781	-0.864	33.849	-8.991	-8.991	0.000	0.000	0.000	0.000
310	A	352	VAL	0	-0.005	-0.003	32.919	-0.292	-0.292	0.000	0.000	0.000	0.000
311	A	353	ALA	0	0.004	0.005	32.717	-0.237	-0.237	0.000	0.000	0.000	0.000
312	A	354	GLN	0	0.016	0.007	32.964	-0.235	-0.235	0.000	0.000	0.000	0.000
313	A	355	GLU	-1	-0.766	-0.846	28.557	-11.332	-11.332	0.000	0.000	0.000	0.000
314	A	356	MET	0	-0.050	-0.012	28.185	-0.531	-0.531	0.000	0.000	0.000	0.000
315	A	357	ALA	0	-0.034	-0.008	29.099	-0.211	-0.211	0.000	0.000	0.000	0.000
316	A	358	PHE	0	-0.038	-0.019	25.254	-0.289	-0.289	0.000	0.000	0.000	0.000
317	A	359	PRO	0	0.050	0.045	23.417	-0.037	-0.037	0.000	0.000	0.000	0.000
318	A	360	ARG	1	0.770	0.872	23.034	11.533	11.533	0.000	0.000	0.000	0.000
319	A	361	THR	0	-0.013	-0.006	18.056	-0.625	-0.625	0.000	0.000	0.000	0.000
320	A	362	LEU	0	0.067	0.024	14.550	0.516	0.516	0.000	0.000	0.000	0.000
321	A	363	PHE	0	-0.024	-0.009	11.499	0.388	0.388	0.000	0.000	0.000	0.000
322	A	364	ILE	0	0.004	-0.001	17.107	0.244	0.244	0.000	0.000	0.000	0.000
323	A	365	GLY	0	0.030	0.006	20.608	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	366	THR	0	0.013	-0.003	20.581	-0.220	-0.220	0.000	0.000	0.000	0.000
325	A	367	PRO	0	0.030	0.007	18.405	-0.881	-0.881	0.000	0.000	0.000	0.000
326	A	368	GLU	-1	-0.794	-0.885	16.421	-16.138	-16.138	0.000	0.000	0.000	0.000
327	A	369	ARG	1	0.861	0.939	15.495	14.546	14.546	0.000	0.000	0.000	0.000
328	A	370	VAL	0	0.003	-0.004	14.935	-1.362	-1.362	0.000	0.000	0.000	0.000
329	A	371	ALA	0	0.050	0.018	12.415	-1.801	-1.801	0.000	0.000	0.000	0.000
330	A	372	SER	0	-0.001	0.011	10.743	-2.328	-2.328	0.000	0.000	0.000	0.000
331	A	373	LEU	0	-0.023	-0.006	10.591	-1.992	-1.992	0.000	0.000	0.000	0.000
332	A	374	ILE	0	-0.005	-0.005	8.453	-2.261	-2.261	0.000	0.000	0.000	0.000
333	A	375	GLU	-1	-0.813	-0.889	6.286	-32.673	-32.673	0.000	0.000	0.000	0.000
334	A	376	THR	0	-0.059	-0.039	5.757	-4.888	-4.888	0.000	0.000	0.000	0.000
335	A	377	TRP	0	-0.022	-0.022	6.892	-1.802	-1.802	0.000	0.000	0.000	0.000
336	A	378	PHE	0	-0.017	0.004	2.305	-11.923	-8.133	7.156	-2.602	-8.344	-0.015
337	A	379	ASN	0	0.012	-0.018	2.154	-35.359	-30.311	3.797	-3.533	-5.312	-0.048
338	A	380	ALA	0	-0.037	0.004	3.831	2.239	2.412	0.000	0.033	-0.205	0.000
339	A	381	GLU	-1	-0.955	-0.979	3.035	-37.931	-37.002	0.087	-0.304	-0.712	0.001
340	A	382	ALA	0	-0.013	-0.005	3.982	7.564	7.661	0.000	-0.013	-0.085	0.000
341	A	383	ALA	0	-0.031	-0.026	3.702	5.958	6.261	-0.001	-0.133	-0.169	0.000
342	A	384	ASP	-1	-0.747	-0.824	1.852	-110.722	-112.679	12.768	-5.174	-5.638	-0.067
343	A	385	GLY	0	0.045	0.007	3.402	3.318	3.397	0.010	0.104	-0.194	0.000
344	A	386	PHE	0	-0.007	0.002	6.624	0.426	0.426	0.000	0.000	0.000	0.000
345	A	387	ILE	0	-0.053	-0.018	9.769	1.129	1.129	0.000	0.000	0.000	0.000
346	A	388	VAL	0	0.014	-0.001	13.290	0.471	0.471	0.000	0.000	0.000	0.000
347	A	389	GLY	0	0.012	0.002	15.555	0.824	0.824	0.000	0.000	0.000	0.000
348	A	390	SER	0	0.004	-0.031	18.991	0.006	0.006	0.000	0.000	0.000	0.000
349	A	391	ASP	-1	-0.835	-0.922	21.833	-12.575	-12.575	0.000	0.000	0.000	0.000
350	A	392	ILE	0	-0.011	0.017	24.726	0.440	0.440	0.000	0.000	0.000	0.000
351	A	393	PRO	0	0.055	0.018	25.653	-0.487	-0.487	0.000	0.000	0.000	0.000
352	A	394	GLY	0	0.024	0.015	26.814	0.138	0.138	0.000	0.000	0.000	0.000
353	A	395	THR	0	-0.033	0.003	20.829	-0.092	-0.092	0.000	0.000	0.000	0.000
354	A	396	LEU	0	-0.015	-0.019	19.179	-0.586	-0.586	0.000	0.000	0.000	0.000
355	A	397	ASP	-1	-0.860	-0.938	21.145	-13.273	-13.273	0.000	0.000	0.000	0.000
356	A	398	ALA	0	0.032	0.027	22.904	-0.217	-0.217	0.000	0.000	0.000	0.000
357	A	399	PHE	0	-0.009	-0.009	13.209	-0.277	-0.277	0.000	0.000	0.000	0.000
358	A	400	VAL	0	-0.013	-0.022	18.082	-0.830	-0.830	0.000	0.000	0.000	0.000
359	A	401	GLU	-1	-0.930	-0.969	19.498	-12.563	-12.563	0.000	0.000	0.000	0.000
360	A	402	LYS	1	0.827	0.888	20.107	12.629	12.629	0.000	0.000	0.000	0.000
361	A	403	VAL	0	-0.024	-0.002	13.903	-0.263	-0.263	0.000	0.000	0.000	0.000
362	A	404	ILE	0	-0.034	-0.007	13.945	-1.172	-1.172	0.000	0.000	0.000	0.000
363	A	405	PRO	0	0.036	0.017	13.901	-1.091	-1.091	0.000	0.000	0.000	0.000
364	A	406	ILE	0	0.044	0.038	12.658	-0.390	-0.390	0.000	0.000	0.000	0.000
365	A	407	LEU	0	-0.018	-0.019	9.104	-0.981	-0.981	0.000	0.000	0.000	0.000
366	A	408	GLN	0	-0.075	-0.039	9.433	-0.695	-0.695	0.000	0.000	0.000	0.000
367	A	409	GLU	-1	-0.963	-0.969	10.865	-16.661	-16.661	0.000	0.000	0.000	0.000
368	A	410	ARG	1	0.770	0.880	7.722	24.886	24.886	0.000	0.000	0.000	0.000
369	A	411	GLY	0	-0.015	0.000	7.074	-1.264	-1.264	0.000	0.000	0.000	0.000
370	A	412	LEU	0	0.005	0.000	4.389	-3.197	-3.066	-0.001	-0.015	-0.114	0.000
371	A	413	TYR	0	-0.069	-0.050	6.223	-3.923	-3.923	0.000	0.000	0.000	0.000
372	A	414	ARG	1	0.888	0.951	9.499	24.599	24.599	0.000	0.000	0.000	0.000
373	A	415	GLN	0	0.054	0.017	11.966	-0.128	-0.128	0.000	0.000	0.000	0.000
374	A	416	ASP	-1	-0.830	-0.914	15.125	-14.617	-14.617	0.000	0.000	0.000	0.000
375	A	417	TYR	0	-0.041	-0.036	15.671	-1.186	-1.186	0.000	0.000	0.000	0.000
376	A	418	ARG	1	0.887	0.948	12.501	21.491	21.491	0.000	0.000	0.000	0.000
377	A	419	GLY	0	0.019	0.007	15.691	0.730	0.730	0.000	0.000	0.000	0.000
378	A	420	GLY	0	0.003	0.018	18.291	-0.233	-0.233	0.000	0.000	0.000	0.000
379	A	421	THR	0	-0.042	-0.040	18.387	0.148	0.148	0.000	0.000	0.000	0.000
380	A	422	LEU	0	-0.004	-0.011	14.535	-1.037	-1.037	0.000	0.000	0.000	0.000
381	A	423	ARG	1	0.813	0.905	14.295	15.935	15.935	0.000	0.000	0.000	0.000
382	A	424	GLU	-1	-0.850	-0.882	13.253	-17.956	-17.956	0.000	0.000	0.000	0.000
383	A	425	ASN	0	-0.058	-0.055	12.832	-2.049	-2.049	0.000	0.000	0.000	0.000
384	A	426	LEU	0	-0.002	-0.001	9.702	-1.942	-1.942	0.000	0.000	0.000	0.000
385	A	427	GLY	0	-0.039	-0.004	8.737	-3.354	-3.354	0.000	0.000	0.000	0.000
386	A	428	LEU	0	-0.032	-0.015	10.182	-0.274	-0.274	0.000	0.000	0.000	0.000
387	A	429	GLY	0	0.019	0.005	12.359	1.018	1.018	0.000	0.000	0.000	0.000
388	A	430	ILE	0	-0.033	-0.030	15.577	0.060	0.060	0.000	0.000	0.000	0.000
389	A	431	PRO	0	-0.004	0.013	18.778	0.360	0.360	0.000	0.000	0.000	0.000
390	A	432	GLN	0	0.031	0.011	20.654	0.678	0.678	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)