FMO DATABASE

FMODB ID: JQ5J9

Calculation Name: 1S6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P84135

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7415008.079388
FMO2-HF: Nuclear repulsion	7254337.521803
FMO2-HF: Total energy	-160670.557586
FMO2-MP2: Total energy	-161140.230695

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.
-171.779	-163.594	4.695	-4.089	-8.791	-0.024

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 : 0.944 / q_NPA : 0.955

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	LYS	1	0.859	0.962	3.783	19.641	21.962	-0.026	-1.100	-1.195	0.002
4	A	7	ILE	0	-0.017	-0.018	6.295	2.974	2.974	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.006	0.017	9.624	0.165	0.165	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.008	-0.014	12.903	0.361	0.361	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.005	-0.001	15.927	0.426	0.426	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.027	0.002	19.259	0.501	0.501	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.021	0.018	18.815	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.006	0.009	19.567	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.040	-0.022	21.993	0.910	0.910	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.039	0.011	22.719	-0.532	-0.532	0.000	0.000	0.000	0.000
13	A	16	TYR	0	0.015	-0.008	22.633	0.067	0.067	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.014	0.002	17.492	-0.427	-0.427	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.037	0.004	17.785	-1.041	-1.041	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.803	-0.906	18.255	-14.976	-14.976	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.009	-0.006	14.417	-0.370	-0.370	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.017	0.003	13.384	-1.048	-1.048	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.940	-0.965	13.678	-16.857	-16.857	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.004	-0.016	15.601	-0.347	-0.347	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.004	-0.025	9.576	-0.404	-0.404	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.018	-0.003	10.831	-1.822	-1.822	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.916	0.952	12.571	15.976	15.976	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.837	0.926	12.172	19.013	19.013	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.057	0.043	3.040	-5.450	-4.482	0.204	-0.343	-0.830	-0.001
26	A	29	HIS	0	-0.064	-0.030	7.610	-2.980	-2.980	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.870	-0.938	8.820	-20.869	-20.869	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.036	-0.022	7.213	0.034	0.034	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.020	0.028	2.128	-3.488	-2.726	1.426	-0.657	-1.530	0.002
30	A	33	VAL	0	-0.023	-0.022	2.623	-10.837	-7.498	0.899	-2.018	-2.220	-0.023
31	A	34	GLY	0	-0.024	-0.017	2.519	-7.921	-6.023	1.879	-1.789	-1.989	-0.003
32	A	35	GLU	-1	-0.887	-0.947	2.768	-31.245	-32.986	0.309	1.944	-0.511	-0.001
33	A	36	LEU	0	-0.014	-0.004	6.504	1.650	1.650	0.000	0.000	0.000	0.000
34	A	37	TRP	0	-0.002	-0.003	9.280	3.671	3.671	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.030	-0.015	12.613	1.154	1.154	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.041	0.003	15.906	0.510	0.510	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.843	-0.915	18.619	-12.769	-12.769	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.026	0.005	22.412	-0.091	-0.091	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.018	-0.008	25.680	0.050	0.050	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.963	-0.977	28.160	-9.922	-9.922	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.012	0.007	27.272	0.266	0.266	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.957	0.970	24.611	10.916	10.916	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.913	-0.945	24.714	-10.594	-10.594	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.861	0.941	25.624	10.856	10.856	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.021	0.009	18.809	-0.346	-0.346	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.939	-0.960	20.691	-13.690	-13.690	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.047	-0.017	21.673	-0.285	-0.285	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.025	-0.017	20.090	-0.353	-0.353	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.005	-0.006	17.582	-0.804	-0.804	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.001	0.001	16.755	-1.158	-1.158	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.026	-0.007	17.960	-0.450	-0.450	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.023	0.006	15.005	-0.486	-0.486	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.924	0.973	12.385	21.010	21.010	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.966	0.993	13.964	13.855	13.855	0.000	0.000	0.000	0.000
55	A	58	MET	0	-0.068	-0.029	15.836	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.028	0.017	10.276	0.318	0.318	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.890	-0.930	11.284	-23.649	-23.649	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.881	0.942	12.482	16.518	16.518	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.087	-0.051	13.324	0.898	0.898	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.009	0.013	11.050	-0.276	-0.276	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.026	-0.021	8.043	-1.477	-1.477	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.029	-0.012	3.630	1.668	2.023	0.007	-0.077	-0.284	0.000
63	A	66	ILE	0	-0.026	-0.008	4.060	-8.241	-8.052	-0.001	-0.041	-0.148	0.000
64	A	67	GLU	-1	-0.914	-0.944	5.251	-30.877	-30.877	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.008	-0.010	7.586	1.068	1.068	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.013	-0.003	8.254	3.644	3.644	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.006	0.000	12.748	0.538	0.538	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.018	-0.014	16.493	0.633	0.633	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.017	0.002	18.843	0.187	0.187	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.912	-0.950	20.050	-14.334	-14.334	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.898	0.922	17.973	12.370	12.370	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.931	0.982	17.100	12.619	12.619	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.975	1.010	14.958	15.830	15.830	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.007	-0.010	13.052	-1.409	-1.409	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.022	-0.026	12.279	-1.347	-1.347	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.953	-0.966	12.970	-19.685	-19.685	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.050	0.019	9.930	-1.712	-1.712	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.096	-0.033	8.595	-2.390	-2.390	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.747	-0.873	5.764	-34.705	-34.732	-0.001	-0.003	0.031	0.000
80	A	83	PHE	0	-0.068	-0.050	7.994	2.376	2.376	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.051	0.026	11.350	-0.781	-0.781	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.010	0.006	14.315	0.759	0.759	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.013	0.010	16.860	0.033	0.033	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.075	-0.053	19.647	0.330	0.330	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.067	0.024	22.492	0.102	0.102	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.875	0.927	24.883	10.734	10.734	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.052	0.034	28.701	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.074	0.031	30.680	0.266	0.266	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.011	0.012	31.563	0.175	0.175	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.062	-0.056	31.937	0.139	0.139	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.885	-0.938	34.431	-7.714	-7.714	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.044	0.037	35.263	0.207	0.207	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.867	0.928	33.038	9.288	9.288	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.035	0.014	36.820	0.148	0.148	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.952	0.985	39.938	7.597	7.597	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.812	-0.901	37.361	-8.172	-8.172	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.827	-0.924	38.076	-8.217	-8.217	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.807	0.879	42.082	7.241	7.241	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.036	-0.007	43.994	0.167	0.167	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.041	0.008	44.182	0.186	0.186	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.035	0.023	46.141	0.163	0.163	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.806	0.919	49.014	6.483	6.483	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.068	-0.056	50.219	0.172	0.172	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.037	-0.003	51.990	0.080	0.080	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.045	-0.017	46.515	0.004	0.004	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.025	-0.017	42.885	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.011	0.007	43.290	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.026	0.013	35.970	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.947	-0.990	32.478	-9.833	-9.833	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.037	-0.045	32.103	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.008	0.011	35.432	0.119	0.119	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.058	0.044	38.866	0.063	0.063	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.060	0.011	40.596	-0.183	-0.183	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.041	0.022	39.816	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	118	GLY	0	-0.003	0.016	36.234	-0.252	-0.252	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.014	0.006	36.135	-0.214	-0.214	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.011	-0.015	37.142	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.895	0.974	29.965	9.968	9.968	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.036	0.009	32.584	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.003	-0.001	32.935	-0.226	-0.226	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.849	0.932	33.167	8.771	8.771	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.091	-0.043	27.801	-0.336	-0.336	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.045	0.003	28.597	-0.373	-0.373	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.002	0.012	28.875	-0.264	-0.264	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.042	0.025	25.202	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.030	-0.016	23.748	-0.477	-0.477	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.001	-0.006	24.445	-0.328	-0.328	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.924	-0.962	25.479	-10.833	-10.833	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.062	-0.036	19.671	-0.350	-0.350	0.000	0.000	0.000	0.000
130	A	133	ILE	0	0.028	-0.003	20.892	-0.548	-0.548	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.910	0.976	21.608	10.637	10.637	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.842	-0.923	19.846	-13.185	-13.185	0.000	0.000	0.000	0.000
133	A	136	MET	0	0.010	-0.014	15.595	-0.376	-0.376	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.983	-0.973	17.323	-12.200	-12.200	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.945	-0.999	18.315	-12.331	-12.331	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.064	-0.028	15.562	-0.296	-0.296	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.054	-0.008	12.492	-1.094	-1.094	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.048	0.039	14.003	0.157	0.157	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.933	-0.958	9.948	-20.395	-20.395	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.043	0.042	11.531	-0.329	-0.329	0.000	0.000	0.000	0.000
141	A	144	TRP	0	-0.021	-0.006	11.862	1.814	1.814	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.007	0.003	14.374	-0.639	-0.639	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.027	-0.023	14.803	0.618	0.618	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.034	0.002	17.771	-0.260	-0.260	0.000	0.000	0.000	0.000
145	A	148	PHE	0	-0.010	-0.023	18.295	0.406	0.406	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.062	-0.026	23.060	0.569	0.569	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.026	-0.023	25.632	0.110	0.110	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.041	0.016	29.078	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.038	0.054	26.255	0.043	0.043	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.028	0.027	27.622	-0.184	-0.184	0.000	0.000	0.000	0.000
151	A	154	MET	0	0.008	0.007	30.030	0.016	0.016	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.048	-0.021	25.771	0.063	0.063	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.002	-0.020	25.269	-0.193	-0.193	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.739	-0.861	27.035	-8.929	-8.929	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.019	0.002	29.540	0.127	0.127	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.021	-0.002	23.176	0.071	0.071	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.001	0.000	25.331	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.801	0.906	27.577	8.758	8.758	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.034	-0.025	29.883	0.211	0.211	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.017	0.008	24.295	-0.158	-0.158	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.978	0.986	24.261	10.071	10.071	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.007	0.014	17.122	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.920	-0.973	20.928	-11.238	-11.238	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.833	0.917	12.647	17.483	17.483	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.006	0.005	18.143	-0.520	-0.520	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.031	-0.014	18.466	0.264	0.264	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.003	0.010	20.892	-0.247	-0.247	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.001	-0.002	18.630	0.115	0.115	0.000	0.000	0.000	0.000
169	A	172	CYS	0	-0.019	-0.004	23.073	0.453	0.453	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.012	-0.004	25.595	-0.080	-0.080	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.006	-0.005	27.166	0.165	0.165	0.000	0.000	0.000	0.000
172	A	175	PRO	0	0.056	0.024	27.753	0.234	0.234	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.041	0.018	25.203	0.254	0.254	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.034	0.019	28.277	0.156	0.156	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.045	-0.010	31.318	0.227	0.227	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.929	0.973	26.074	11.111	11.111	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.010	-0.002	29.255	0.093	0.093	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.011	-0.002	32.495	0.224	0.224	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.003	-0.019	34.943	0.252	0.252	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.027	0.029	34.037	0.222	0.222	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.967	0.986	36.070	8.188	8.188	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.076	-0.040	37.700	0.207	0.207	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.030	-0.019	38.451	0.227	0.227	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.061	-0.001	39.571	0.120	0.120	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.079	-0.043	35.485	0.069	0.069	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.851	-0.913	31.576	-9.812	-9.812	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.003	-0.039	29.628	0.096	0.096	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.943	-0.977	28.271	-10.379	-10.379	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.856	0.932	29.636	8.611	8.611	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.031	-0.006	32.263	0.322	0.322	0.000	0.000	0.000	0.000
191	A	194	HIS	0	0.009	0.011	28.437	-0.447	-0.447	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.006	-0.013	31.408	0.354	0.354	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.815	-0.855	31.447	-9.052	-9.052	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.037	-0.028	29.570	0.257	0.257	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.031	-0.003	32.011	-0.118	-0.118	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.006	0.009	33.509	0.252	0.252	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.020	0.003	32.495	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.133	0.062	28.775	-0.312	-0.312	0.000	0.000	0.000	0.000
199	A	202	HIS	0	-0.051	-0.011	30.413	0.414	0.414	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.015	0.006	33.577	0.369	0.369	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.020	0.019	31.590	0.144	0.144	0.000	0.000	0.000	0.000
202	A	205	PHE	0	0.022	-0.012	34.732	0.150	0.150	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.008	-0.002	35.370	-0.247	-0.247	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.036	-0.028	36.508	0.257	0.257	0.000	0.000	0.000	0.000
205	A	208	HIS	1	0.881	0.923	37.102	7.876	7.876	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.014	0.016	36.270	-0.273	-0.273	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.063	-0.059	34.687	0.335	0.335	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.012	-0.011	35.730	-0.222	-0.222	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.796	-0.898	35.342	-8.276	-8.276	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.028	-0.013	35.306	0.066	0.066	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.002	0.004	36.024	0.143	0.143	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.781	-0.826	39.617	-7.510	-7.510	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.052	-0.035	39.573	0.204	0.204	0.000	0.000	0.000	0.000
214	A	217	THR	0	0.003	-0.046	40.964	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.891	-0.950	42.206	-6.331	-6.331	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.950	0.988	44.083	7.080	7.080	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.008	-0.006	39.877	0.041	0.041	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.021	-0.006	43.121	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.911	-0.969	45.015	-6.150	-6.150	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.028	-0.014	44.131	0.064	0.064	0.000	0.000	0.000	0.000
221	A	224	VAL	0	-0.018	-0.020	41.864	0.024	0.024	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.042	-0.009	44.680	0.015	0.015	0.000	0.000	0.000	0.000
223	A	226	HIS	1	0.882	0.923	48.153	6.298	6.298	0.000	0.000	0.000	0.000
224	A	227	PRO	0	-0.022	0.035	45.817	0.139	0.139	0.000	0.000	0.000	0.000
225	A	240	LEU	0	0.002	-0.003	41.994	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	241	GLY	0	0.020	-0.014	43.962	0.056	0.056	0.000	0.000	0.000	0.000
227	A	242	TRP	0	-0.004	0.000	42.253	0.141	0.141	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.845	-0.925	47.948	-5.841	-5.841	0.000	0.000	0.000	0.000
229	A	244	PRO	0	0.019	-0.007	50.276	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	245	ASP	-1	-0.862	-0.931	50.886	-5.769	-5.769	0.000	0.000	0.000	0.000
231	A	246	PHE	0	-0.027	0.005	46.547	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	LEU	0	-0.018	-0.012	43.904	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	248	LYS	1	0.928	0.961	47.271	5.965	5.965	0.000	0.000	0.000	0.000
234	A	249	GLY	0	-0.040	-0.017	49.673	0.022	0.022	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.072	-0.034	44.009	0.003	0.003	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.876	0.944	45.874	6.145	6.145	0.000	0.000	0.000	0.000
237	A	252	VAL	0	0.012	0.019	40.590	-0.121	-0.121	0.000	0.000	0.000	0.000
238	A	253	LEU	0	0.004	-0.002	37.489	0.117	0.117	0.000	0.000	0.000	0.000
239	A	254	PRO	0	0.010	0.007	38.745	-0.208	-0.208	0.000	0.000	0.000	0.000
240	A	255	CYS	0	-0.008	0.025	35.301	-0.161	-0.161	0.000	0.000	0.000	0.000
241	A	256	PRO	0	-0.001	-0.028	35.571	0.210	0.210	0.000	0.000	0.000	0.000
242	A	257	TYR	0	0.040	0.024	33.130	0.205	0.205	0.000	0.000	0.000	0.000
243	A	258	HIS	0	0.059	0.029	37.875	0.141	0.141	0.000	0.000	0.000	0.000
244	A	259	ARG	1	0.901	0.939	39.479	7.911	7.911	0.000	0.000	0.000	0.000
245	A	260	TYR	0	0.014	0.019	38.982	0.040	0.040	0.000	0.000	0.000	0.000
246	A	261	TYR	0	-0.025	0.009	39.633	0.187	0.187	0.000	0.000	0.000	0.000
247	A	262	PHE	0	0.001	-0.015	43.647	0.113	0.113	0.000	0.000	0.000	0.000
248	A	263	GLN	0	-0.029	-0.012	46.078	0.015	0.015	0.000	0.000	0.000	0.000
249	A	264	THR	0	0.027	-0.034	46.837	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	265	ASP	-1	-0.858	-0.916	48.120	-6.201	-6.201	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.906	0.958	45.584	6.900	6.900	0.000	0.000	0.000	0.000
252	A	267	MET	0	-0.064	-0.026	42.153	-0.063	-0.063	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.040	0.023	46.192	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	269	ALA	0	0.002	-0.004	48.376	0.023	0.023	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.938	-0.973	44.203	-7.190	-7.190	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.808	-0.916	43.210	-7.343	-7.343	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.040	-0.018	45.881	0.008	0.008	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.950	-0.971	48.366	-6.592	-6.592	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.019	0.016	43.884	0.002	0.002	0.000	0.000	0.000	0.000
260	A	275	ALA	0	-0.032	-0.019	45.859	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	276	LYS	1	0.889	0.950	46.760	6.140	6.140	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.009	0.003	48.063	0.057	0.057	0.000	0.000	0.000	0.000
263	A	278	LYS	1	0.904	0.951	42.622	7.355	7.355	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.043	0.034	43.212	-0.122	-0.122	0.000	0.000	0.000	0.000
265	A	280	THR	0	-0.007	-0.016	40.669	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.938	0.974	33.715	8.844	8.844	0.000	0.000	0.000	0.000
267	A	282	ALA	0	-0.001	-0.019	35.913	-0.238	-0.238	0.000	0.000	0.000	0.000
268	A	283	GLU	-1	-0.761	-0.852	36.609	-7.595	-7.595	0.000	0.000	0.000	0.000
269	A	284	VAL	0	-0.001	-0.001	37.299	-0.091	-0.091	0.000	0.000	0.000	0.000
270	A	285	VAL	0	-0.065	-0.045	32.090	-0.147	-0.147	0.000	0.000	0.000	0.000
271	A	286	GLN	0	0.022	0.011	33.475	-0.251	-0.251	0.000	0.000	0.000	0.000
272	A	287	GLN	0	-0.039	-0.012	34.830	-0.221	-0.221	0.000	0.000	0.000	0.000
273	A	288	LEU	0	0.026	0.018	31.385	-0.106	-0.106	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.919	-0.982	29.125	-11.085	-11.085	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.923	0.953	30.813	8.327	8.327	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.964	-0.961	32.795	-8.885	-8.885	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.038	-0.031	27.794	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	293	PHE	0	0.059	0.010	25.329	-0.367	-0.367	0.000	0.000	0.000	0.000
279	A	294	GLU	-1	-0.873	-0.938	28.042	-9.984	-9.984	0.000	0.000	0.000	0.000
280	A	295	LEU	0	-0.045	-0.015	28.327	0.014	0.014	0.000	0.000	0.000	0.000
281	A	296	TYR	0	-0.077	-0.039	23.877	-0.301	-0.301	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.882	0.934	24.403	10.068	10.068	0.000	0.000	0.000	0.000
283	A	298	ASP	-1	-0.871	-0.953	24.889	-12.381	-12.381	0.000	0.000	0.000	0.000
284	A	299	PRO	0	-0.109	-0.010	23.125	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	314	ARG	1	1.012	0.983	26.382	10.822	10.822	0.000	0.000	0.000	0.000
286	A	315	GLY	0	0.009	0.024	28.298	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	316	GLY	0	-0.024	-0.027	29.951	0.028	0.028	0.000	0.000	0.000	0.000
288	A	317	ALA	0	-0.046	-0.041	26.063	0.184	0.184	0.000	0.000	0.000	0.000
289	A	318	TYR	0	0.011	0.038	24.359	-0.079	-0.079	0.000	0.000	0.000	0.000
290	A	319	TYR	0	0.006	-0.007	22.625	0.032	0.032	0.000	0.000	0.000	0.000
291	A	320	SER	0	0.022	0.010	17.983	-0.190	-0.190	0.000	0.000	0.000	0.000
292	A	321	ASP	-1	-0.834	-0.898	18.031	-15.584	-15.584	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.006	-0.001	18.799	-0.527	-0.527	0.000	0.000	0.000	0.000
294	A	323	ALA	0	-0.003	0.002	16.990	-0.202	-0.202	0.000	0.000	0.000	0.000
295	A	324	CYS	0	-0.036	-0.010	14.211	-1.109	-1.109	0.000	0.000	0.000	0.000
296	A	325	SER	0	-0.046	-0.024	14.223	-0.862	-0.862	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.055	0.044	15.940	-0.237	-0.237	0.000	0.000	0.000	0.000
298	A	327	ILE	0	-0.011	-0.002	10.174	-0.134	-0.134	0.000	0.000	0.000	0.000
299	A	328	SER	0	0.004	-0.002	10.982	-1.136	-1.136	0.000	0.000	0.000	0.000
300	A	329	SER	0	-0.063	-0.062	12.061	-0.484	-0.484	0.000	0.000	0.000	0.000
301	A	330	ILE	0	0.001	0.015	11.947	0.188	0.188	0.000	0.000	0.000	0.000
302	A	331	TYR	0	-0.037	-0.027	4.636	-0.277	-0.156	-0.001	-0.005	-0.115	0.000
303	A	332	ASN	0	-0.032	-0.025	9.988	-0.844	-0.844	0.000	0.000	0.000	0.000
304	A	333	ASP	-1	-0.895	-0.943	11.866	-14.278	-14.278	0.000	0.000	0.000	0.000
305	A	334	LYS	1	0.904	0.965	14.568	18.411	18.411	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.906	0.961	17.110	13.204	13.204	0.000	0.000	0.000	0.000
307	A	336	ASP	-1	-0.806	-0.879	19.056	-13.999	-13.999	0.000	0.000	0.000	0.000
308	A	337	ILE	0	-0.019	-0.022	21.613	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.040	-0.038	17.877	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	339	PRO	0	-0.030	-0.007	23.457	0.155	0.155	0.000	0.000	0.000	0.000
311	A	340	VAL	0	0.001	0.006	21.039	-0.395	-0.395	0.000	0.000	0.000	0.000
312	A	341	ASN	0	-0.030	-0.002	24.293	0.791	0.791	0.000	0.000	0.000	0.000
313	A	342	THR	0	0.042	-0.002	22.734	-0.516	-0.516	0.000	0.000	0.000	0.000
314	A	343	ARG	1	0.914	0.964	25.398	10.007	10.007	0.000	0.000	0.000	0.000
315	A	344	ASN	0	-0.021	-0.021	27.379	-0.207	-0.207	0.000	0.000	0.000	0.000
316	A	345	ASN	0	-0.037	-0.033	28.523	0.158	0.158	0.000	0.000	0.000	0.000
317	A	346	GLY	0	0.015	0.013	30.815	0.070	0.070	0.000	0.000	0.000	0.000
318	A	347	ALA	0	-0.006	0.019	30.948	0.171	0.171	0.000	0.000	0.000	0.000
319	A	348	ILE	0	-0.020	-0.016	33.074	0.167	0.167	0.000	0.000	0.000	0.000
320	A	349	ALA	0	0.033	0.007	36.003	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.073	-0.077	38.872	0.040	0.040	0.000	0.000	0.000	0.000
322	A	351	ILE	0	-0.044	-0.010	34.579	0.039	0.039	0.000	0.000	0.000	0.000
323	A	352	SER	0	0.009	-0.002	35.837	-0.102	-0.102	0.000	0.000	0.000	0.000
324	A	353	ALA	0	0.056	0.016	32.740	-0.196	-0.196	0.000	0.000	0.000	0.000
325	A	354	GLU	-1	-0.870	-0.950	31.041	-8.863	-8.863	0.000	0.000	0.000	0.000
326	A	355	SER	0	-0.087	-0.039	30.690	-0.091	-0.091	0.000	0.000	0.000	0.000
327	A	356	ALA	0	0.010	0.018	28.626	-0.144	-0.144	0.000	0.000	0.000	0.000
328	A	357	VAL	0	-0.041	-0.016	29.270	0.364	0.364	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.896	-0.956	27.438	-10.958	-10.958	0.000	0.000	0.000	0.000
330	A	359	VAL	0	-0.002	-0.012	28.082	0.377	0.377	0.000	0.000	0.000	0.000
331	A	360	ASN	0	0.012	-0.006	27.037	-0.501	-0.501	0.000	0.000	0.000	0.000
332	A	361	CYS	0	-0.031	-0.001	23.464	0.297	0.297	0.000	0.000	0.000	0.000
333	A	362	VAL	0	0.006	0.013	21.712	-0.230	-0.230	0.000	0.000	0.000	0.000
334	A	363	ILE	0	-0.019	0.002	16.792	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.016	-0.019	17.428	-0.277	-0.277	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.902	0.935	7.917	22.144	22.144	0.000	0.000	0.000	0.000
337	A	366	ASP	-1	-0.921	-0.958	13.897	-13.901	-13.901	0.000	0.000	0.000	0.000
338	A	367	GLY	0	0.012	0.002	16.557	0.470	0.470	0.000	0.000	0.000	0.000
339	A	368	PRO	0	-0.025	-0.006	17.891	0.173	0.173	0.000	0.000	0.000	0.000
340	A	369	LYS	1	0.842	0.924	20.383	12.754	12.754	0.000	0.000	0.000	0.000
341	A	370	PRO	0	0.020	0.004	23.917	0.069	0.069	0.000	0.000	0.000	0.000
342	A	371	ILE	0	-0.012	0.003	27.208	0.159	0.159	0.000	0.000	0.000	0.000
343	A	372	ALA	0	-0.030	-0.015	29.890	0.110	0.110	0.000	0.000	0.000	0.000
344	A	373	VAL	0	0.005	-0.003	33.217	0.038	0.038	0.000	0.000	0.000	0.000
345	A	374	GLY	0	0.006	0.019	35.601	0.215	0.215	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.808	-0.884	38.614	-7.287	-7.287	0.000	0.000	0.000	0.000
347	A	376	LEU	0	0.004	0.018	37.361	0.003	0.003	0.000	0.000	0.000	0.000
348	A	377	PRO	0	0.052	0.017	40.583	0.197	0.197	0.000	0.000	0.000	0.000
349	A	378	VAL	0	0.020	0.000	43.928	-0.039	-0.039	0.000	0.000	0.000	0.000
350	A	379	ALA	0	-0.019	-0.007	46.307	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	380	VAL	0	0.026	0.013	41.312	0.040	0.040	0.000	0.000	0.000	0.000
352	A	381	ARG	1	0.876	0.950	42.201	6.740	6.740	0.000	0.000	0.000	0.000
353	A	382	GLY	0	0.027	0.010	43.007	-0.057	-0.057	0.000	0.000	0.000	0.000
354	A	383	LEU	0	0.003	-0.001	41.656	-0.036	-0.036	0.000	0.000	0.000	0.000
355	A	384	VAL	0	0.039	0.011	38.348	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	385	GLN	0	0.027	0.022	39.456	-0.228	-0.228	0.000	0.000	0.000	0.000
357	A	386	GLN	0	0.028	0.005	41.673	-0.147	-0.147	0.000	0.000	0.000	0.000
358	A	387	ILE	0	0.000	0.013	37.007	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	388	LYS	1	0.817	0.929	33.001	8.740	8.740	0.000	0.000	0.000	0.000
360	A	389	SER	0	-0.015	-0.015	38.128	-0.082	-0.082	0.000	0.000	0.000	0.000
361	A	390	PHE	0	-0.018	-0.006	37.974	-0.047	-0.047	0.000	0.000	0.000	0.000
362	A	391	GLU	-1	-0.866	-0.961	33.745	-8.974	-8.974	0.000	0.000	0.000	0.000
363	A	392	ARG	1	0.911	0.954	35.870	7.657	7.657	0.000	0.000	0.000	0.000
364	A	393	VAL	0	0.030	0.027	37.169	-0.048	-0.048	0.000	0.000	0.000	0.000
365	A	394	ALA	0	-0.016	-0.012	37.324	0.007	0.007	0.000	0.000	0.000	0.000
366	A	395	ALA	0	0.004	-0.015	33.330	-0.093	-0.093	0.000	0.000	0.000	0.000
367	A	396	GLU	-1	-0.952	-0.963	35.008	-7.582	-7.582	0.000	0.000	0.000	0.000
368	A	397	ALA	0	0.007	-0.003	37.240	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	398	ALA	0	-0.056	-0.015	34.282	0.007	0.007	0.000	0.000	0.000	0.000
370	A	399	VAL	0	0.001	0.003	32.378	-0.157	-0.157	0.000	0.000	0.000	0.000
371	A	400	THR	0	-0.017	-0.016	34.961	0.018	0.018	0.000	0.000	0.000	0.000
372	A	401	GLY	0	0.003	0.006	38.475	0.076	0.076	0.000	0.000	0.000	0.000
373	A	402	ASP	-1	-0.877	-0.917	40.240	-6.568	-6.568	0.000	0.000	0.000	0.000
374	A	403	TYR	0	-0.045	-0.070	43.280	0.008	0.008	0.000	0.000	0.000	0.000
375	A	404	GLN	0	-0.008	-0.005	45.809	0.146	0.146	0.000	0.000	0.000	0.000
376	A	405	THR	0	-0.010	-0.010	41.354	0.036	0.036	0.000	0.000	0.000	0.000
377	A	406	ALA	0	0.013	-0.007	42.543	-0.065	-0.065	0.000	0.000	0.000	0.000
378	A	407	LEU	0	-0.032	-0.016	43.475	-0.020	-0.020	0.000	0.000	0.000	0.000
379	A	408	VAL	0	0.014	0.016	45.463	0.075	0.075	0.000	0.000	0.000	0.000
380	A	409	ALA	0	0.003	0.003	41.430	0.020	0.020	0.000	0.000	0.000	0.000
381	A	410	MET	0	-0.046	-0.012	43.471	-0.081	-0.081	0.000	0.000	0.000	0.000
382	A	411	THR	0	-0.026	-0.036	45.119	0.083	0.083	0.000	0.000	0.000	0.000
383	A	412	ILE	0	-0.037	-0.010	43.207	0.084	0.084	0.000	0.000	0.000	0.000
384	A	413	ASN	0	-0.010	0.002	41.503	0.042	0.042	0.000	0.000	0.000	0.000
385	A	414	PRO	0	-0.015	-0.022	43.490	0.113	0.113	0.000	0.000	0.000	0.000
386	A	415	LEU	0	-0.031	-0.013	42.727	0.098	0.098	0.000	0.000	0.000	0.000
387	A	416	VAL	0	-0.034	-0.007	46.139	0.043	0.043	0.000	0.000	0.000	0.000
388	A	417	PRO	0	-0.011	0.005	48.744	0.051	0.051	0.000	0.000	0.000	0.000
389	A	418	SER	0	0.017	-0.002	52.295	0.070	0.070	0.000	0.000	0.000	0.000
390	A	419	ASP	-1	-0.771	-0.886	52.060	-5.760	-5.760	0.000	0.000	0.000	0.000
391	A	420	THR	0	-0.066	-0.038	52.931	-0.034	-0.034	0.000	0.000	0.000	0.000
392	A	421	ILE	0	0.004	-0.002	50.943	-0.034	-0.034	0.000	0.000	0.000	0.000
393	A	422	ALA	0	-0.008	0.005	48.759	-0.108	-0.108	0.000	0.000	0.000	0.000
394	A	423	LYS	1	0.893	0.934	48.899	5.849	5.849	0.000	0.000	0.000	0.000
395	A	424	GLN	0	-0.013	-0.002	50.363	-0.098	-0.098	0.000	0.000	0.000	0.000
396	A	425	ILE	0	0.046	0.020	45.987	-0.084	-0.084	0.000	0.000	0.000	0.000
397	A	426	LEU	0	-0.022	0.001	44.435	-0.147	-0.147	0.000	0.000	0.000	0.000
398	A	427	ASP	-1	-0.730	-0.851	46.016	-6.373	-6.373	0.000	0.000	0.000	0.000
399	A	428	GLU	-1	-0.854	-0.901	47.864	-6.458	-6.458	0.000	0.000	0.000	0.000
400	A	429	MET	0	-0.049	-0.035	41.447	-0.084	-0.084	0.000	0.000	0.000	0.000
401	A	430	LEU	0	-0.033	-0.015	42.423	-0.197	-0.197	0.000	0.000	0.000	0.000
402	A	431	GLU	-1	-0.875	-0.928	43.219	-6.825	-6.825	0.000	0.000	0.000	0.000
403	A	432	ALA	0	-0.088	-0.051	43.487	-0.078	-0.078	0.000	0.000	0.000	0.000
404	A	433	HIS	0	-0.049	-0.026	38.602	-0.193	-0.193	0.000	0.000	0.000	0.000
405	A	434	LYS	1	0.917	0.968	39.205	6.643	6.643	0.000	0.000	0.000	0.000
406	A	435	GLU	-1	-0.976	-0.993	37.688	-8.193	-8.193	0.000	0.000	0.000	0.000
407	A	436	TYR	0	-0.027	-0.011	33.691	-0.180	-0.180	0.000	0.000	0.000	0.000
408	A	437	LEU	0	0.003	0.002	35.195	-0.186	-0.186	0.000	0.000	0.000	0.000
409	A	438	PRO	0	0.045	0.053	33.488	0.257	0.257	0.000	0.000	0.000	0.000
410	A	439	GLN	0	-0.057	-0.057	35.479	0.195	0.195	0.000	0.000	0.000	0.000
411	A	440	PHE	0	0.007	-0.003	37.737	0.187	0.187	0.000	0.000	0.000	0.000
412	A	441	PHE	0	-0.023	-0.016	40.165	0.264	0.264	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.918	0.952	38.176	7.664	7.664	0.000	0.000	0.000	0.000
414	A	443	GLN	0	-0.004	-0.016	39.719	-0.146	-0.146	0.000	0.000	0.000	0.000
415	A	444	ALA	0	-0.009	0.012	39.517	-0.180	-0.180	0.000	0.000	0.000	0.000
416	A	445	LYS	1	0.967	1.006	35.280	8.317	8.317	0.000	0.000	0.000	0.000

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