FMO DATABASE

FMODB ID: QY4JY

Calculation Name: 5BYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BYV

Chain ID: A

ChEMBL ID:

UniProt ID: A0QUH3

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6527374.896364
FMO2-HF: Nuclear repulsion	6377498.994616
FMO2-HF: Total energy	-149875.901747
FMO2-MP2: Total energy	-150309.085869

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-364.4	-364.324	49.479	-21.8	-27.758	-0.232

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.880

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	6	ALA	0	0.025	0.021	3.291	-9.261	-6.948	0.031	-1.206	-1.138	-0.002
4	A	7	VAL	0	-0.030	-0.034	5.549	5.166	5.166	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.003	0.000	8.787	-1.457	-1.457	0.000	0.000	0.000	0.000
6	A	9	CYS	0	-0.035	-0.017	11.541	1.136	1.136	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.785	-0.868	14.282	-15.287	-15.287	0.000	0.000	0.000	0.000
8	A	11	PRO	0	0.008	0.009	16.971	0.016	0.016	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.008	0.003	18.816	0.931	0.931	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.772	0.850	21.679	10.993	10.993	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.013	0.041	24.383	0.114	0.114	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.030	-0.006	27.581	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.026	-0.018	28.860	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.010	0.022	31.862	0.347	0.347	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.840	0.913	34.596	7.769	7.769	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.012	0.000	37.160	0.083	0.083	0.000	0.000	0.000	0.000
17	A	20	GLY	0	-0.046	-0.031	38.050	0.236	0.236	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.022	-0.011	39.014	0.229	0.229	0.000	0.000	0.000	0.000
19	A	22	MET	0	-0.023	-0.002	34.737	0.112	0.112	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.044	0.000	32.365	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.927	0.989	35.386	7.429	7.429	0.000	0.000	0.000	0.000
22	A	25	SER	0	-0.042	-0.018	37.593	0.077	0.077	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.025	0.006	32.110	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	THR	0	0.000	-0.038	30.838	-0.127	-0.127	0.000	0.000	0.000	0.000
25	A	28	ALA	0	0.004	-0.017	27.326	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.050	0.019	25.756	-0.469	-0.469	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.793	-0.854	26.612	-10.416	-10.416	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.017	-0.008	27.676	-0.180	-0.180	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.021	-0.002	23.597	-0.342	-0.342	0.000	0.000	0.000	0.000
30	A	33	VAL	0	0.017	0.007	22.868	-0.637	-0.637	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.031	-0.018	24.156	-0.197	-0.197	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.017	0.007	22.600	-0.173	-0.173	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.003	0.006	17.203	-0.535	-0.535	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.973	0.972	20.294	11.617	11.617	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.029	0.019	22.711	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.015	-0.003	15.764	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.012	0.004	15.797	-0.547	-0.547	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.992	-0.977	19.110	-12.288	-12.288	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.755	0.851	21.296	13.448	13.448	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.066	-0.048	16.410	-0.339	-0.339	0.000	0.000	0.000	0.000
41	A	44	GLY	0	-0.001	0.015	17.901	-0.469	-0.469	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.038	-0.012	12.892	-0.368	-0.368	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.002	0.008	15.165	1.023	1.023	0.000	0.000	0.000	0.000
44	A	47	ALA	0	0.044	-0.002	14.692	-1.147	-1.147	0.000	0.000	0.000	0.000
45	A	48	ASP	-1	-0.941	-0.977	14.661	-21.027	-21.027	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.022	-0.010	10.586	-3.368	-3.368	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.032	-0.006	9.678	-2.728	-2.728	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.768	-0.893	5.809	-46.632	-46.632	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.854	-0.940	9.893	-23.171	-23.171	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.012	0.014	11.665	-0.414	-0.414	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.007	-0.001	10.877	1.528	1.528	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.004	-0.002	15.139	0.146	0.146	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.008	-0.003	18.612	0.368	0.368	0.000	0.000	0.000	0.000
54	A	57	HIS	0	-0.021	-0.040	20.889	0.419	0.419	0.000	0.000	0.000	0.000
55	A	58	CYS	0	-0.051	-0.021	24.260	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.066	-0.032	27.217	0.514	0.514	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.033	0.037	26.374	0.210	0.210	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.017	-0.029	28.506	0.395	0.395	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.005	-0.024	29.607	-0.344	-0.344	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.924	-0.939	31.230	-9.203	-9.203	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.025	-0.013	26.410	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.015	-0.004	26.141	-0.278	-0.278	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.028	-0.018	20.855	-0.292	-0.292	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.051	0.017	21.362	-0.574	-0.574	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.042	0.034	18.285	0.080	0.080	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.839	0.903	18.581	15.553	15.553	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.026	-0.009	19.886	0.110	0.110	0.000	0.000	0.000	0.000
68	A	71	VAL	0	0.025	0.006	20.657	0.244	0.244	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.026	0.016	18.000	0.042	0.042	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.036	-0.024	19.826	0.198	0.198	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.890	-0.944	22.521	-11.486	-11.486	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.075	-0.042	21.510	0.433	0.433	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.067	-0.030	23.055	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.028	-0.001	15.954	-0.251	-0.251	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.025	0.017	16.980	0.757	0.757	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.019	-0.010	18.714	-0.500	-0.500	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.027	-0.014	15.555	0.462	0.462	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.034	0.041	13.796	-1.002	-1.002	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.032	0.007	12.772	1.866	1.866	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.064	0.018	15.023	-0.525	-0.525	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.059	0.002	15.348	0.609	0.609	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.042	-0.023	18.163	0.176	0.176	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.004	0.014	17.249	0.048	0.048	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.758	-0.889	20.445	-11.366	-11.366	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.821	0.909	20.070	14.115	14.115	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.835	0.887	24.196	10.978	10.978	0.000	0.000	0.000	0.000
87	A	90	CYS	0	0.016	0.022	25.589	-0.261	-0.261	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.053	0.037	23.378	-0.157	-0.157	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.035	-0.022	21.353	-0.826	-0.826	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.067	0.036	19.681	-0.655	-0.655	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.033	0.024	16.650	-0.899	-0.899	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.036	-0.027	16.309	-0.152	-0.152	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.000	0.007	15.606	-1.073	-1.073	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.055	0.027	13.094	-1.762	-1.762	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.007	-0.002	12.022	-2.248	-2.248	0.000	0.000	0.000	0.000
96	A	99	GLN	0	-0.071	-0.070	11.518	0.040	0.040	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.047	0.029	9.322	-2.023	-2.023	0.000	0.000	0.000	0.000
98	A	101	CYS	0	-0.026	-0.022	7.389	-4.388	-4.388	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.073	-0.030	6.573	-4.694	-4.694	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.006	-0.012	6.524	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.047	0.048	2.898	-5.180	-3.673	0.064	-0.600	-0.971	-0.002
102	A	105	ARG	1	0.798	0.896	1.913	-2.953	-0.767	7.755	-4.613	-5.329	-0.055
103	A	106	SER	0	-0.089	-0.083	2.557	-13.040	-9.305	1.689	-2.385	-3.039	-0.036
104	A	107	GLY	0	-0.040	-0.030	2.504	3.952	3.831	5.225	-2.710	-2.394	0.002
105	A	108	ASP	-1	-0.938	-0.913	3.326	-34.717	-36.162	0.122	2.171	-0.849	0.000
106	A	109	HIS	0	0.006	0.015	3.495	3.930	4.346	0.005	-0.121	-0.300	0.000
107	A	110	ASP	-1	-0.828	-0.913	1.784	-152.527	-161.891	30.752	-11.507	-9.882	-0.142
108	A	111	LEU	0	-0.074	-0.028	3.156	7.491	7.288	0.043	0.377	-0.216	0.000
109	A	112	VAL	0	-0.011	0.020	6.837	2.607	2.607	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.000	-0.005	9.172	0.683	0.683	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.003	0.013	12.519	0.196	0.196	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.062	0.003	14.180	0.550	0.550	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.015	-0.005	17.935	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.015	-0.005	21.323	0.142	0.142	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.790	-0.892	24.581	-11.408	-11.408	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.039	0.027	28.079	0.221	0.221	0.000	0.000	0.000	0.000
117	A	120	MET	0	-0.018	0.007	31.445	0.117	0.117	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.054	-0.075	33.812	0.417	0.417	0.000	0.000	0.000	0.000
119	A	122	ASN	0	-0.094	-0.051	34.231	0.462	0.462	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.028	0.013	32.773	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	124	ALA	0	0.006	0.013	34.932	0.265	0.265	0.000	0.000	0.000	0.000
122	A	125	PHE	0	0.023	0.002	36.913	0.080	0.080	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.006	-0.008	37.873	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	127	SER	0	0.030	-0.015	40.015	0.189	0.189	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.050	-0.019	39.793	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.830	-0.910	42.230	-6.938	-6.938	0.000	0.000	0.000	0.000
127	A	130	MET	0	-0.022	-0.015	44.318	0.103	0.103	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.909	0.975	38.625	8.019	8.019	0.000	0.000	0.000	0.000
129	A	132	TRP	0	0.033	-0.004	42.145	0.055	0.055	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.011	0.015	47.349	0.143	0.143	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.085	0.037	50.120	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.050	-0.010	51.440	0.071	0.071	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.958	0.960	54.134	5.823	5.823	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.020	-0.004	50.041	0.076	0.076	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.007	0.009	52.550	0.020	0.020	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.021	-0.018	47.633	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	140	GLN	0	-0.008	-0.003	46.543	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.031	-0.007	43.034	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.036	-0.025	41.154	0.022	0.022	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.790	-0.892	39.584	-8.151	-8.151	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.031	0.008	36.489	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.021	-0.012	34.476	-0.161	-0.161	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.027	-0.020	37.289	0.017	0.017	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.911	0.962	38.708	7.747	7.747	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.008	0.000	35.562	0.022	0.022	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.875	0.943	36.112	7.875	7.875	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.020	-0.003	38.420	0.049	0.049	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.030	-0.021	36.339	0.048	0.048	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.012	0.020	32.817	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.058	0.031	33.534	-0.241	-0.241	0.000	0.000	0.000	0.000
151	A	154	GLY	0	-0.031	-0.002	35.776	0.062	0.062	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.909	0.942	37.346	7.803	7.803	0.000	0.000	0.000	0.000
153	A	156	PHE	0	-0.015	-0.022	38.488	0.221	0.221	0.000	0.000	0.000	0.000
154	A	157	HIS	0	0.027	0.025	37.344	0.084	0.084	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.006	0.007	39.131	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.061	0.029	38.813	0.062	0.062	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.051	-0.032	41.555	-0.128	-0.128	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.011	0.003	43.710	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.004	0.000	39.423	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	163	MET	0	-0.005	-0.030	33.348	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	164	LEU	0	0.032	0.039	37.526	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.821	-0.904	40.370	-7.115	-7.115	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.053	-0.032	37.027	0.010	0.010	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.013	0.000	38.521	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.711	-0.849	39.572	-6.823	-6.823	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.043	-0.020	40.527	0.290	0.290	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.006	0.017	35.515	0.054	0.054	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.811	0.894	40.015	6.693	6.693	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.861	0.920	42.805	6.883	6.883	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.931	-0.959	41.117	-6.927	-6.927	0.000	0.000	0.000	0.000
171	A	174	TYR	0	-0.099	-0.091	36.490	0.060	0.060	0.000	0.000	0.000	0.000
172	A	175	HIS	0	-0.053	-0.016	42.249	0.112	0.112	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.049	-0.004	39.657	0.030	0.030	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.010	0.011	44.115	0.099	0.099	0.000	0.000	0.000	0.000
175	A	178	ARG	1	0.863	0.887	45.272	6.455	6.455	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.013	-0.003	46.191	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.755	-0.857	41.850	-7.310	-7.310	0.000	0.000	0.000	0.000
178	A	181	GLN	0	-0.008	0.004	41.357	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.833	-0.908	41.469	-7.046	-7.046	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.942	-0.980	42.984	-6.947	-6.947	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.027	-0.002	35.848	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.033	0.009	38.263	-0.202	-0.202	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.031	-0.018	39.668	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.943	0.973	37.590	7.783	7.783	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.008	-0.001	34.491	-0.169	-0.169	0.000	0.000	0.000	0.000
186	A	189	HIS	0	0.027	0.008	35.821	-0.234	-0.234	0.000	0.000	0.000	0.000
187	A	190	GLN	0	-0.027	-0.018	38.384	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.837	0.921	33.142	8.991	8.991	0.000	0.000	0.000	0.000
189	A	192	ALA	0	0.032	0.037	33.765	-0.195	-0.195	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.009	-0.008	34.833	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.021	0.008	36.046	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.063	0.019	31.531	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.014	-0.017	33.394	-0.149	-0.149	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.064	-0.028	35.347	0.030	0.030	0.000	0.000	0.000	0.000
195	A	198	GLU	-1	-0.886	-0.936	33.782	-9.081	-9.081	0.000	0.000	0.000	0.000
196	A	199	GLY	0	-0.009	0.001	33.707	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.000	-0.002	28.957	-0.301	-0.301	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.018	-0.011	28.396	-0.447	-0.447	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.021	-0.003	28.921	-0.279	-0.279	0.000	0.000	0.000	0.000
200	A	203	GLU	-1	-0.851	-0.916	23.978	-13.176	-13.176	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.759	-0.842	24.327	-12.486	-12.486	0.000	0.000	0.000	0.000
202	A	205	ILE	0	-0.024	-0.015	24.984	-0.349	-0.349	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.031	-0.004	23.289	0.070	0.070	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.007	-0.027	27.035	0.229	0.229	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.003	-0.004	29.558	-0.228	-0.228	0.000	0.000	0.000	0.000
206	A	209	PRO	0	0.009	0.029	31.313	0.333	0.333	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.006	-0.011	34.347	-0.115	-0.115	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.955	0.964	37.012	7.814	7.814	0.000	0.000	0.000	0.000
209	A	212	THR	0	0.049	0.032	40.017	0.074	0.074	0.000	0.000	0.000	0.000
210	A	213	ARG	1	0.678	0.818	39.462	8.114	8.114	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.821	-0.882	41.147	-7.600	-7.600	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.016	-0.020	43.744	0.089	0.089	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.910	-0.943	38.823	-8.329	-8.329	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.867	-0.941	39.318	-7.738	-7.738	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.074	-0.033	33.879	-0.305	-0.305	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.008	-0.011	34.930	0.145	0.145	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.012	-0.013	32.785	-0.283	-0.283	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.001	0.001	33.542	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.741	-0.839	31.941	-10.195	-10.195	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.751	-0.876	34.810	-7.976	-7.976	0.000	0.000	0.000	0.000
221	A	224	HIS	0	-0.041	-0.035	36.769	0.379	0.379	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.045	0.036	35.590	0.219	0.219	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.801	0.897	38.474	7.186	7.186	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.021	0.003	42.084	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.847	-0.917	43.287	-6.815	-6.815	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.037	-0.002	42.745	0.160	0.160	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.059	0.021	45.238	0.001	0.001	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.076	0.022	45.761	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.942	-0.966	47.895	-5.936	-5.936	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.060	-0.037	48.916	0.098	0.098	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.026	0.017	43.630	0.051	0.051	0.000	0.000	0.000	0.000
232	A	235	ALA	0	0.049	0.044	48.012	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.877	0.941	50.690	6.000	6.000	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.059	-0.006	46.379	0.066	0.066	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.989	0.977	50.202	5.970	5.970	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.008	0.013	47.701	-0.109	-0.109	0.000	0.000	0.000	0.000
237	A	240	VAL	0	-0.005	0.005	44.617	0.137	0.137	0.000	0.000	0.000	0.000
238	A	241	LEU	0	-0.018	-0.007	44.733	0.086	0.086	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.039	0.018	48.772	0.079	0.079	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.879	0.941	51.798	5.811	5.811	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.059	-0.039	48.813	0.044	0.044	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.782	-0.876	49.168	-6.294	-6.294	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.002	-0.002	51.937	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.955	-0.977	50.841	-6.030	-6.030	0.000	0.000	0.000	0.000
245	A	248	ALA	0	-0.065	-0.015	48.191	-0.119	-0.119	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.032	-0.053	44.937	0.075	0.075	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.010	-0.004	41.307	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.037	-0.027	43.947	0.086	0.086	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.000	-0.001	42.697	-0.160	-0.160	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.005	0.002	41.858	-0.140	-0.140	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.023	-0.014	40.583	-0.201	-0.201	0.000	0.000	0.000	0.000
252	A	255	SER	0	0.025	-0.008	38.322	-0.093	-0.093	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.055	-0.004	33.965	-0.083	-0.083	0.000	0.000	0.000	0.000
254	A	257	GLY	0	-0.001	-0.005	35.990	0.170	0.170	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.030	-0.013	34.898	-0.198	-0.198	0.000	0.000	0.000	0.000
256	A	259	ASN	0	0.013	-0.028	32.627	0.266	0.266	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.782	-0.856	31.266	-9.500	-9.500	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.014	-0.003	27.729	0.122	0.122	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.010	0.007	23.685	-0.119	-0.119	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.051	-0.021	21.369	0.390	0.390	0.000	0.000	0.000	0.000
261	A	264	MET	0	-0.043	-0.007	17.936	-0.633	-0.633	0.000	0.000	0.000	0.000
262	A	265	CYS	0	-0.046	-0.005	14.883	0.147	0.147	0.000	0.000	0.000	0.000
263	A	266	ILE	0	0.051	0.026	10.583	-0.594	-0.594	0.000	0.000	0.000	0.000
264	A	267	VAL	0	0.006	0.004	7.612	0.850	0.850	0.000	0.000	0.000	0.000
265	A	268	THR	0	0.028	-0.021	6.181	-1.530	-1.530	0.000	0.000	0.000	0.000
266	A	269	THR	0	0.002	-0.002	2.497	0.093	0.512	3.793	-1.091	-3.121	0.003
267	A	270	PRO	0	-0.025	-0.026	4.184	4.660	4.880	-0.001	-0.023	-0.197	0.000
268	A	271	GLU	-1	-0.873	-0.920	4.019	-45.065	-44.652	0.001	-0.092	-0.322	0.000
269	A	272	LYS	1	0.902	0.953	5.365	39.786	39.786	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.017	0.003	7.364	4.058	4.058	0.000	0.000	0.000	0.000
271	A	274	ALA	0	-0.031	-0.015	10.137	2.686	2.686	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.927	-0.953	8.324	-30.866	-30.866	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.032	-0.017	10.477	1.528	1.528	0.000	0.000	0.000	0.000
274	A	277	GLY	0	-0.034	0.002	13.298	1.308	1.308	0.000	0.000	0.000	0.000
275	A	278	LEU	0	-0.022	-0.007	11.603	1.071	1.071	0.000	0.000	0.000	0.000
276	A	279	LYS	1	0.913	0.950	14.322	15.767	15.767	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.000	-0.018	11.093	0.562	0.562	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.046	-0.004	13.339	1.250	1.250	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.021	0.008	13.416	0.926	0.926	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.848	0.901	6.819	20.983	20.983	0.000	0.000	0.000	0.000
281	A	284	LEU	0	-0.030	-0.012	9.426	2.084	2.084	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.056	-0.021	9.522	-1.265	-1.265	0.000	0.000	0.000	0.000
283	A	286	SER	0	-0.050	-0.045	11.030	-0.528	-0.528	0.000	0.000	0.000	0.000
284	A	287	TRP	0	0.063	0.022	11.798	0.755	0.755	0.000	0.000	0.000	0.000
285	A	288	GLY	0	-0.008	-0.009	15.537	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.007	-0.006	18.507	-0.137	-0.137	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.009	0.003	21.091	0.159	0.159	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.014	0.008	24.678	-0.084	-0.084	0.000	0.000	0.000	0.000
289	A	292	VAL	0	-0.042	-0.022	27.955	0.150	0.150	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.044	0.022	31.264	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	294	PRO	0	0.016	-0.009	34.219	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	295	ASP	-1	-0.885	-0.951	35.384	-7.915	-7.915	0.000	0.000	0.000	0.000
293	A	296	LEU	0	0.052	0.019	36.098	0.135	0.135	0.000	0.000	0.000	0.000
294	A	297	MET	0	-0.012	0.003	32.378	-0.287	-0.287	0.000	0.000	0.000	0.000
295	A	298	GLY	0	-0.020	-0.011	31.535	-0.328	-0.328	0.000	0.000	0.000	0.000
296	A	299	ILE	0	0.067	0.016	32.095	-0.164	-0.164	0.000	0.000	0.000	0.000
297	A	300	GLY	0	-0.006	0.002	28.691	-0.152	-0.152	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.030	-0.008	25.847	-0.277	-0.277	0.000	0.000	0.000	0.000
299	A	302	VAL	0	0.039	0.043	25.822	-0.364	-0.364	0.000	0.000	0.000	0.000
300	A	303	PRO	0	0.045	0.025	26.450	-0.171	-0.171	0.000	0.000	0.000	0.000
301	A	304	ALA	0	-0.054	-0.013	22.507	-0.338	-0.338	0.000	0.000	0.000	0.000
302	A	305	THR	0	0.036	-0.028	21.548	-0.666	-0.666	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.928	-0.946	21.924	-10.416	-10.416	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.045	-0.011	18.766	-0.353	-0.353	0.000	0.000	0.000	0.000
305	A	308	ALA	0	-0.017	-0.011	17.532	-0.432	-0.432	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.012	0.016	17.509	-0.559	-0.559	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.017	0.019	19.324	-0.105	-0.105	0.000	0.000	0.000	0.000
308	A	311	LYS	1	0.811	0.901	14.467	16.219	16.219	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.025	-0.005	14.702	-0.674	-0.674	0.000	0.000	0.000	0.000
310	A	313	GLY	0	-0.036	-0.004	15.840	0.024	0.024	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.046	-0.012	17.391	0.292	0.292	0.000	0.000	0.000	0.000
312	A	315	THR	0	-0.039	-0.053	20.339	0.380	0.380	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.039	0.003	23.472	-0.223	-0.223	0.000	0.000	0.000	0.000
314	A	317	ALA	0	-0.027	-0.019	25.483	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	318	ASP	-1	-0.828	-0.888	21.627	-11.085	-11.085	0.000	0.000	0.000	0.000
316	A	319	ILE	0	-0.079	-0.026	20.464	-0.421	-0.421	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.791	-0.889	21.886	-11.602	-11.602	0.000	0.000	0.000	0.000
318	A	321	LEU	0	-0.062	-0.037	23.035	0.432	0.432	0.000	0.000	0.000	0.000
319	A	322	ILE	0	0.007	0.010	23.190	-0.553	-0.553	0.000	0.000	0.000	0.000
320	A	323	GLU	-1	-0.814	-0.902	23.380	-11.270	-11.270	0.000	0.000	0.000	0.000
321	A	324	LEU	0	-0.013	-0.017	24.869	-0.284	-0.284	0.000	0.000	0.000	0.000
322	A	325	ASN	0	-0.013	-0.017	27.049	0.383	0.383	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.850	-0.891	28.652	-9.112	-9.112	0.000	0.000	0.000	0.000
324	A	327	ALA	0	-0.004	0.001	32.116	0.103	0.103	0.000	0.000	0.000	0.000
325	A	328	PHE	0	0.033	-0.011	33.552	0.237	0.237	0.000	0.000	0.000	0.000
326	A	329	ALA	0	0.042	0.037	36.166	-0.126	-0.126	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.020	0.012	38.006	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	331	GLN	0	0.033	0.015	31.513	0.093	0.093	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.001	0.001	33.402	-0.122	-0.122	0.000	0.000	0.000	0.000
330	A	333	LEU	0	0.015	0.001	34.289	-0.104	-0.104	0.000	0.000	0.000	0.000
331	A	334	ALA	0	0.016	0.018	36.080	0.054	0.054	0.000	0.000	0.000	0.000
332	A	335	VAL	0	-0.017	-0.007	29.762	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	336	MET	0	-0.003	0.006	32.487	-0.066	-0.066	0.000	0.000	0.000	0.000
334	A	337	ARG	1	0.795	0.887	33.866	7.453	7.453	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.844	-0.889	32.913	-8.188	-8.188	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.078	-0.031	26.633	-0.164	-0.164	0.000	0.000	0.000	0.000
337	A	340	LYS	1	0.888	0.935	32.098	7.671	7.671	0.000	0.000	0.000	0.000
338	A	341	PHE	0	0.015	0.004	29.483	0.003	0.003	0.000	0.000	0.000	0.000
339	A	342	GLY	0	-0.008	0.000	34.881	0.278	0.278	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.957	-0.998	36.108	-7.853	-7.853	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.040	0.018	34.934	-0.090	-0.090	0.000	0.000	0.000	0.000
342	A	345	ASP	-1	-0.751	-0.857	31.522	-9.241	-9.241	0.000	0.000	0.000	0.000
343	A	346	HIS	0	0.033	0.016	31.912	-0.376	-0.376	0.000	0.000	0.000	0.000
344	A	347	GLU	-1	-0.978	-0.974	33.564	-8.433	-8.433	0.000	0.000	0.000	0.000
345	A	348	ARG	1	0.754	0.873	26.443	10.016	10.016	0.000	0.000	0.000	0.000
346	A	349	THR	0	0.000	-0.010	27.950	-0.544	-0.544	0.000	0.000	0.000	0.000
347	A	350	ASN	0	-0.043	-0.016	28.165	-0.028	-0.028	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.005	-0.010	28.132	0.330	0.330	0.000	0.000	0.000	0.000
349	A	352	ARG	1	0.836	0.903	25.716	11.909	11.909	0.000	0.000	0.000	0.000
350	A	353	GLY	0	0.014	0.025	30.696	0.091	0.091	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.027	-0.057	30.199	-0.282	-0.282	0.000	0.000	0.000	0.000
352	A	355	GLY	0	0.051	0.028	31.212	0.080	0.080	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.058	-0.033	32.176	0.187	0.187	0.000	0.000	0.000	0.000
354	A	357	SER	0	-0.020	-0.015	34.786	0.112	0.112	0.000	0.000	0.000	0.000
355	A	358	LEU	0	-0.003	-0.011	30.012	0.099	0.099	0.000	0.000	0.000	0.000
356	A	359	GLY	0	0.002	-0.001	33.364	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	360	HIS	0	-0.008	-0.017	28.453	-0.494	-0.494	0.000	0.000	0.000	0.000
358	A	361	PRO	0	-0.001	0.016	27.905	0.200	0.200	0.000	0.000	0.000	0.000
359	A	362	VAL	0	0.005	-0.010	27.255	-0.437	-0.437	0.000	0.000	0.000	0.000
360	A	363	GLY	0	0.012	0.000	24.297	-0.343	-0.343	0.000	0.000	0.000	0.000
361	A	364	ALA	0	-0.032	-0.002	22.808	-0.749	-0.749	0.000	0.000	0.000	0.000
362	A	365	THR	0	0.000	-0.022	24.168	-0.211	-0.211	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.015	0.000	21.569	-0.039	-0.039	0.000	0.000	0.000	0.000
364	A	367	GLY	0	0.048	0.013	20.034	-0.453	-0.453	0.000	0.000	0.000	0.000
365	A	368	ARG	1	0.867	0.933	20.973	11.498	11.498	0.000	0.000	0.000	0.000
366	A	369	MET	0	-0.062	-0.018	22.573	0.172	0.172	0.000	0.000	0.000	0.000
367	A	370	LEU	0	0.049	0.037	15.424	0.026	0.026	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.021	0.005	19.618	-0.324	-0.324	0.000	0.000	0.000	0.000
369	A	372	THR	0	-0.059	-0.044	21.260	0.199	0.199	0.000	0.000	0.000	0.000
370	A	373	LEU	0	-0.017	-0.003	19.354	0.146	0.146	0.000	0.000	0.000	0.000
371	A	374	ALA	0	-0.008	-0.006	17.493	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	375	ARG	1	0.780	0.853	19.069	14.515	14.515	0.000	0.000	0.000	0.000
373	A	376	GLU	-1	-0.793	-0.885	21.882	-10.458	-10.458	0.000	0.000	0.000	0.000
374	A	377	LEU	0	0.003	-0.009	18.543	0.414	0.414	0.000	0.000	0.000	0.000
375	A	378	HIS	0	-0.010	-0.015	16.990	0.450	0.450	0.000	0.000	0.000	0.000
376	A	379	ARG	1	0.783	0.907	22.085	10.408	10.408	0.000	0.000	0.000	0.000
377	A	380	ARG	1	0.833	0.897	25.303	10.672	10.672	0.000	0.000	0.000	0.000
378	A	381	GLU	-1	-0.862	-0.892	22.218	-12.839	-12.839	0.000	0.000	0.000	0.000
379	A	382	ALA	0	0.011	0.022	22.440	0.187	0.187	0.000	0.000	0.000	0.000
380	A	383	ARG	1	0.842	0.912	14.778	13.995	13.995	0.000	0.000	0.000	0.000
381	A	384	TYR	0	-0.019	-0.023	14.784	-0.761	-0.761	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.032	0.022	18.396	0.711	0.711	0.000	0.000	0.000	0.000
383	A	386	LEU	0	-0.026	-0.023	18.956	-0.643	-0.643	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.801	-0.909	19.117	-14.932	-14.932	0.000	0.000	0.000	0.000
385	A	388	THR	0	0.005	-0.014	20.994	-0.326	-0.326	0.000	0.000	0.000	0.000
386	A	389	MET	0	0.005	0.011	22.054	0.290	0.290	0.000	0.000	0.000	0.000
387	A	390	CYS	0	-0.016	0.017	26.066	-0.056	-0.056	0.000	0.000	0.000	0.000
388	A	391	ILE	0	-0.066	-0.026	24.064	-0.190	-0.190	0.000	0.000	0.000	0.000
389	A	392	GLY	0	0.079	-0.001	28.731	0.301	0.301	0.000	0.000	0.000	0.000
390	A	393	GLY	0	0.014	-0.007	30.713	-0.217	-0.217	0.000	0.000	0.000	0.000
391	A	394	GLY	0	-0.022	0.013	31.554	0.079	0.079	0.000	0.000	0.000	0.000
392	A	395	GLN	0	0.025	0.014	25.041	-0.631	-0.631	0.000	0.000	0.000	0.000
393	A	396	GLY	0	0.020	0.011	25.552	0.312	0.312	0.000	0.000	0.000	0.000
394	A	397	LEU	0	-0.081	-0.034	18.473	-0.211	-0.211	0.000	0.000	0.000	0.000
395	A	398	ALA	0	0.011	0.008	20.022	0.421	0.421	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.019	0.005	15.724	-0.660	-0.660	0.000	0.000	0.000	0.000
397	A	400	VAL	0	0.025	0.024	15.961	0.670	0.670	0.000	0.000	0.000	0.000
398	A	401	PHE	0	0.010	-0.003	12.936	-1.392	-1.392	0.000	0.000	0.000	0.000
399	A	402	GLU	-1	-0.757	-0.853	12.142	-16.326	-16.326	0.000	0.000	0.000	0.000
400	A	403	ARG	1	0.778	0.861	13.899	12.422	12.422	0.000	0.000	0.000	0.000
401	A	404	VAL	0	-0.060	-0.019	11.195	0.356	0.356	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)