FMO DATABASE

FMODB ID: YZ1R2

Calculation Name: 2PQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQ6

Chain ID: A

ChEMBL ID:

UniProt ID: A6XNC5

Base Structure: X-ray

Registration Date: 2023-06-22

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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8545673.542341
FMO2-HF: Nuclear repulsion	8366795.422789
FMO2-HF: Total energy	-178878.119552
FMO2-MP2: Total energy	-179390.58225

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:8:LYS)

Summations of interaction energy for fragment #1(A:8:LYS)

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.
-181.127	-169.916	6.335	-6.114	-11.432	-0.071

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.944

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	10	HIS	0	-0.010	0.043	2.689	-16.425	-13.273	0.550	-1.589	-2.112	-0.013
4	A	11	VAL	0	0.033	0.017	5.182	5.186	5.268	-0.001	-0.005	-0.076	0.000
5	A	12	VAL	0	0.013	0.012	8.355	-0.723	-0.723	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.031	-0.017	10.754	0.489	0.489	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.028	0.019	13.349	0.278	0.278	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.006	-0.007	16.994	0.489	0.489	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.061	-0.008	19.781	0.313	0.313	0.000	0.000	0.000	0.000
10	A	17	PRO	0	-0.001	-0.008	23.280	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	18	VAL	0	0.028	0.026	24.591	0.465	0.465	0.000	0.000	0.000	0.000
12	A	19	GLN	0	0.032	-0.008	22.749	-0.195	-0.195	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.035	-0.021	24.159	-0.420	-0.420	0.000	0.000	0.000	0.000
14	A	21	HIS	0	-0.022	-0.006	22.816	0.313	0.313	0.000	0.000	0.000	0.000
15	A	22	ILE	0	0.018	0.005	19.217	-0.703	-0.703	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.016	0.014	19.127	-1.198	-1.198	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.041	-0.009	19.368	-0.807	-0.807	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.097	0.052	15.467	-0.715	-0.715	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.025	0.016	14.001	-1.412	-1.412	0.000	0.000	0.000	0.000
20	A	27	LYS	1	0.919	0.957	14.478	13.736	13.736	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.027	0.022	13.487	-0.874	-0.874	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.047	0.011	11.074	-1.795	-1.795	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.901	0.962	9.964	16.524	16.524	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.005	-0.003	10.389	-1.638	-1.638	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.008	-0.016	8.383	-1.385	-1.385	0.000	0.000	0.000	0.000
26	A	33	HIS	0	-0.037	-0.035	5.752	-2.290	-2.290	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.019	-0.012	5.568	-5.612	-5.612	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.815	0.907	7.550	25.063	25.063	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.006	0.013	3.335	1.620	1.892	0.015	-0.080	-0.207	0.000
30	A	37	PHE	0	-0.057	-0.035	2.405	-28.954	-24.882	1.551	-2.799	-2.823	-0.035
31	A	38	HIS	0	-0.017	0.006	2.198	-8.052	-6.109	3.416	-1.577	-3.782	-0.017
32	A	39	ILE	0	-0.025	-0.033	3.017	7.633	7.121	0.181	0.572	-0.241	-0.001
33	A	40	THR	0	0.017	-0.012	6.758	1.039	1.039	0.000	0.000	0.000	0.000
34	A	41	PHE	0	-0.060	-0.033	9.963	1.356	1.356	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.026	0.002	12.934	0.700	0.700	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.022	0.009	16.180	1.093	1.093	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.094	0.051	19.423	-0.104	-0.104	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.867	-0.954	22.763	-12.206	-12.206	0.000	0.000	0.000	0.000
39	A	46	TYR	0	-0.003	-0.008	24.207	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	47	ASN	0	-0.032	-0.050	22.766	0.349	0.349	0.000	0.000	0.000	0.000
41	A	48	HIS	0	0.017	0.014	17.718	-0.444	-0.444	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.910	0.946	21.620	11.638	11.638	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.890	0.959	24.518	11.107	11.107	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.033	-0.007	19.415	0.085	0.085	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.038	0.013	19.727	0.002	0.002	0.000	0.000	0.000	0.000
46	A	65	ASP	-1	-0.873	-0.947	2.871	-57.892	-57.209	0.192	-0.287	-0.589	-0.003
47	A	66	PHE	0	0.014	0.012	4.581	-2.468	-2.389	-0.001	-0.004	-0.074	0.000
48	A	67	ASN	0	-0.041	-0.024	7.683	1.015	1.015	0.000	0.000	0.000	0.000
49	A	68	PHE	0	0.006	0.007	10.226	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.819	-0.906	13.287	-20.015	-20.015	0.000	0.000	0.000	0.000
51	A	70	SER	0	-0.055	-0.033	15.814	0.628	0.628	0.000	0.000	0.000	0.000
52	A	71	ILE	0	0.003	0.005	19.400	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.036	0.020	21.953	0.154	0.154	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.828	-0.937	25.483	-11.214	-11.214	0.000	0.000	0.000	0.000
55	A	74	GLY	0	-0.015	0.021	27.367	0.246	0.246	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.035	-0.012	30.599	0.411	0.411	0.000	0.000	0.000	0.000
57	A	76	THR	0	-0.022	-0.007	32.895	0.005	0.005	0.000	0.000	0.000	0.000
58	A	86	GLN	0	-0.013	-0.025	28.923	-0.294	-0.294	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.838	-0.894	33.167	-8.591	-8.591	0.000	0.000	0.000	0.000
60	A	88	VAL	0	0.053	0.017	31.902	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	89	PRO	0	0.057	0.027	32.964	-0.236	-0.236	0.000	0.000	0.000	0.000
62	A	90	THR	0	-0.026	-0.033	34.410	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	91	LEU	0	0.004	-0.004	27.814	-0.154	-0.154	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.068	-0.010	30.190	-0.355	-0.355	0.000	0.000	0.000	0.000
65	A	93	GLN	0	0.020	0.016	31.163	0.033	0.033	0.000	0.000	0.000	0.000
66	A	94	SER	0	-0.027	-0.046	30.013	0.024	0.024	0.000	0.000	0.000	0.000
67	A	95	VAL	0	0.013	0.001	25.926	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.788	0.872	27.600	9.139	9.139	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.847	0.925	30.177	9.445	9.445	0.000	0.000	0.000	0.000
70	A	98	ASN	0	-0.057	-0.031	28.999	0.056	0.056	0.000	0.000	0.000	0.000
71	A	99	PHE	0	0.022	0.020	23.025	-0.252	-0.252	0.000	0.000	0.000	0.000
72	A	100	LEU	0	0.038	0.018	23.019	-0.550	-0.550	0.000	0.000	0.000	0.000
73	A	101	LYS	1	0.967	0.995	22.873	10.462	10.462	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.032	0.022	22.611	-0.394	-0.394	0.000	0.000	0.000	0.000
75	A	103	TYR	0	0.017	0.012	16.484	-0.902	-0.902	0.000	0.000	0.000	0.000
76	A	104	CYS	0	0.054	0.020	18.209	-0.967	-0.967	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.927	-0.967	18.608	-13.070	-13.070	0.000	0.000	0.000	0.000
78	A	106	LEU	0	-0.039	-0.011	14.201	-0.514	-0.514	0.000	0.000	0.000	0.000
79	A	107	LEU	0	0.032	0.011	13.922	-1.354	-1.354	0.000	0.000	0.000	0.000
80	A	108	THR	0	-0.021	-0.010	13.922	-0.821	-0.821	0.000	0.000	0.000	0.000
81	A	109	ARG	1	0.841	0.913	13.734	18.954	18.954	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.053	-0.035	10.258	-0.611	-0.611	0.000	0.000	0.000	0.000
83	A	111	ASN	0	0.038	0.015	10.349	-3.841	-3.841	0.000	0.000	0.000	0.000
84	A	112	HIS	0	-0.052	-0.007	11.361	-0.128	-0.128	0.000	0.000	0.000	0.000
85	A	113	SER	0	-0.030	0.001	11.044	1.394	1.394	0.000	0.000	0.000	0.000
86	A	114	THR	0	0.017	-0.005	10.909	-0.540	-0.540	0.000	0.000	0.000	0.000
87	A	115	ASN	0	-0.086	-0.048	10.347	-0.464	-0.464	0.000	0.000	0.000	0.000
88	A	116	VAL	0	-0.018	0.008	6.441	-2.064	-2.064	0.000	0.000	0.000	0.000
89	A	117	PRO	0	-0.009	0.011	2.506	0.998	2.124	0.435	-0.316	-1.245	-0.002
90	A	118	PRO	0	0.056	0.027	4.663	0.469	0.589	-0.001	-0.009	-0.111	0.000
91	A	119	VAL	0	0.007	0.002	5.741	-4.432	-4.432	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.038	-0.030	4.691	-0.423	-0.314	-0.001	-0.014	-0.093	0.000
93	A	121	CYS	0	-0.050	-0.006	7.857	0.763	0.763	0.000	0.000	0.000	0.000
94	A	122	LEU	0	0.014	0.019	10.649	-1.417	-1.417	0.000	0.000	0.000	0.000
95	A	123	VAL	0	0.023	0.021	12.200	0.609	0.609	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.006	-0.015	14.370	-0.319	-0.319	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.792	-0.876	17.625	-13.301	-13.301	0.000	0.000	0.000	0.000
98	A	126	CYS	0	-0.001	-0.015	20.517	0.245	0.245	0.000	0.000	0.000	0.000
99	A	127	CYS	0	-0.029	-0.007	23.471	0.570	0.570	0.000	0.000	0.000	0.000
100	A	128	MET	0	-0.058	0.003	21.259	0.735	0.735	0.000	0.000	0.000	0.000
101	A	129	SER	0	0.091	0.047	22.550	-0.454	-0.454	0.000	0.000	0.000	0.000
102	A	130	PHE	0	-0.002	0.002	21.180	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.008	-0.019	18.987	-0.096	-0.096	0.000	0.000	0.000	0.000
104	A	132	ILE	0	0.000	0.005	20.121	-0.559	-0.559	0.000	0.000	0.000	0.000
105	A	133	GLN	0	-0.035	-0.022	21.789	0.148	0.148	0.000	0.000	0.000	0.000
106	A	134	ALA	0	0.013	-0.002	19.254	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	135	ALA	0	-0.035	-0.024	17.156	-0.401	-0.401	0.000	0.000	0.000	0.000
108	A	136	GLU	-1	-0.947	-0.961	17.707	-12.015	-12.015	0.000	0.000	0.000	0.000
109	A	137	GLU	-1	-0.891	-0.940	19.806	-12.539	-12.539	0.000	0.000	0.000	0.000
110	A	138	PHE	0	-0.100	-0.061	14.795	-0.158	-0.158	0.000	0.000	0.000	0.000
111	A	139	GLU	-1	-0.950	-0.958	14.654	-15.190	-15.190	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.063	-0.036	11.024	-1.347	-1.347	0.000	0.000	0.000	0.000
113	A	141	PRO	0	-0.011	0.002	12.083	0.960	0.960	0.000	0.000	0.000	0.000
114	A	142	ASN	0	0.037	0.006	14.108	-1.961	-1.961	0.000	0.000	0.000	0.000
115	A	143	VAL	0	-0.032	-0.006	15.214	0.982	0.982	0.000	0.000	0.000	0.000
116	A	144	LEU	0	0.037	0.011	17.058	-0.441	-0.441	0.000	0.000	0.000	0.000
117	A	145	TYR	0	0.007	0.000	18.076	0.005	0.005	0.000	0.000	0.000	0.000
118	A	146	PHE	0	0.005	0.012	20.104	0.265	0.265	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.031	-0.032	23.251	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	148	SER	0	-0.033	-0.031	24.312	0.016	0.016	0.000	0.000	0.000	0.000
121	A	149	SER	0	0.015	0.008	27.222	-0.291	-0.291	0.000	0.000	0.000	0.000
122	A	150	ALA	0	0.049	0.002	29.377	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	151	CYS	0	-0.005	0.007	30.161	0.269	0.269	0.000	0.000	0.000	0.000
124	A	152	SER	0	0.025	-0.005	31.037	0.312	0.312	0.000	0.000	0.000	0.000
125	A	153	LEU	0	0.021	0.027	27.123	0.127	0.127	0.000	0.000	0.000	0.000
126	A	154	LEU	0	0.019	0.005	30.832	0.129	0.129	0.000	0.000	0.000	0.000
127	A	155	ASN	0	-0.012	-0.009	33.900	0.386	0.386	0.000	0.000	0.000	0.000
128	A	156	VAL	0	0.025	0.010	31.098	0.174	0.174	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.048	-0.013	31.073	0.000	0.000	0.000	0.000	0.000	0.000
130	A	158	HIS	0	-0.028	-0.012	34.038	0.305	0.305	0.000	0.000	0.000	0.000
131	A	159	PHE	0	0.012	0.026	35.178	0.275	0.275	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.905	0.927	36.822	8.454	8.454	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.028	-0.037	39.553	0.236	0.236	0.000	0.000	0.000	0.000
134	A	162	PHE	0	-0.011	-0.018	39.892	0.243	0.243	0.000	0.000	0.000	0.000
135	A	163	VAL	0	0.037	0.024	42.109	0.192	0.192	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.897	-0.937	41.887	-7.420	-7.420	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.857	0.937	44.908	7.129	7.129	0.000	0.000	0.000	0.000
138	A	166	GLY	0	-0.025	-0.007	47.874	0.154	0.154	0.000	0.000	0.000	0.000
139	A	167	ILE	0	-0.090	-0.028	46.599	0.102	0.102	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.032	0.011	41.941	0.044	0.044	0.000	0.000	0.000	0.000
141	A	169	PRO	0	0.033	-0.005	45.594	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	170	PHE	0	0.014	-0.007	46.054	0.153	0.153	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.956	0.972	49.937	5.526	5.526	0.000	0.000	0.000	0.000
144	A	172	ASP	-1	-0.842	-0.910	53.058	-5.730	-5.730	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.882	-0.966	51.209	-6.241	-6.241	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.070	-0.039	52.847	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	175	TYR	0	-0.014	-0.019	47.148	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	176	LEU	0	-0.025	-0.016	48.136	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	177	THR	0	-0.058	-0.035	51.605	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	178	ASN	0	0.036	0.031	54.416	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.085	0.050	54.185	0.066	0.066	0.000	0.000	0.000	0.000
152	A	180	CYS	0	-0.070	-0.017	51.215	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	181	LEU	0	0.018	-0.005	46.485	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	182	GLU	-1	-0.954	-0.979	48.382	-6.122	-6.122	0.000	0.000	0.000	0.000
155	A	183	THR	0	-0.039	-0.011	49.924	0.049	0.049	0.000	0.000	0.000	0.000
156	A	184	LYS	1	0.926	0.966	47.722	6.474	6.474	0.000	0.000	0.000	0.000
157	A	185	VAL	0	-0.004	-0.010	42.918	0.060	0.060	0.000	0.000	0.000	0.000
158	A	186	ASP	-1	-0.963	-0.985	45.086	-6.656	-6.656	0.000	0.000	0.000	0.000
159	A	187	TRP	0	-0.011	-0.007	42.851	0.129	0.129	0.000	0.000	0.000	0.000
160	A	188	ILE	0	-0.006	0.003	39.016	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	189	PRO	0	0.024	0.002	39.825	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.045	0.015	38.323	-0.211	-0.211	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.044	-0.010	38.150	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	192	LYS	1	0.828	0.913	40.074	8.170	8.170	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.049	-0.033	43.626	0.314	0.314	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.057	0.023	38.657	0.005	0.005	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.846	0.881	44.187	7.097	7.097	0.000	0.000	0.000	0.000
168	A	196	LEU	0	0.039	0.016	44.221	-0.199	-0.199	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.921	0.960	43.799	6.691	6.691	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.770	-0.847	41.546	-7.381	-7.381	0.000	0.000	0.000	0.000
171	A	199	ILE	0	-0.018	0.001	38.946	-0.231	-0.231	0.000	0.000	0.000	0.000
172	A	200	VAL	0	-0.015	-0.008	34.234	0.035	0.035	0.000	0.000	0.000	0.000
173	A	201	ASP	-1	-0.868	-0.936	37.321	-8.096	-8.096	0.000	0.000	0.000	0.000
174	A	202	PHE	0	0.061	0.011	33.330	0.080	0.080	0.000	0.000	0.000	0.000
175	A	203	ILE	0	-0.013	0.001	38.811	0.115	0.115	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.860	0.952	41.501	7.593	7.593	0.000	0.000	0.000	0.000
177	A	205	THR	0	0.027	0.026	42.736	0.074	0.074	0.000	0.000	0.000	0.000
178	A	206	THR	0	0.002	-0.002	45.149	0.021	0.021	0.000	0.000	0.000	0.000
179	A	207	ASN	0	0.000	-0.003	44.077	0.210	0.210	0.000	0.000	0.000	0.000
180	A	208	PRO	0	-0.010	-0.004	44.507	-0.148	-0.148	0.000	0.000	0.000	0.000
181	A	209	ASN	0	-0.002	-0.002	42.623	-0.176	-0.176	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.884	-0.942	39.999	-8.042	-8.042	0.000	0.000	0.000	0.000
183	A	211	ILE	0	0.013	0.008	35.774	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	212	MET	0	-0.010	0.003	32.682	-0.310	-0.310	0.000	0.000	0.000	0.000
185	A	213	LEU	0	0.012	0.011	35.422	-0.279	-0.279	0.000	0.000	0.000	0.000
186	A	214	GLU	-1	-0.832	-0.947	36.794	-8.118	-8.118	0.000	0.000	0.000	0.000
187	A	215	PHE	0	-0.116	-0.048	27.979	-0.243	-0.243	0.000	0.000	0.000	0.000
188	A	216	PHE	0	0.013	-0.022	29.673	-0.340	-0.340	0.000	0.000	0.000	0.000
189	A	217	ILE	0	-0.008	0.021	32.824	-0.159	-0.159	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-0.826	-0.881	30.698	-10.040	-10.040	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.072	-0.041	27.432	-0.285	-0.285	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.012	-0.008	29.093	-0.287	-0.287	0.000	0.000	0.000	0.000
193	A	221	ASP	-1	-0.840	-0.908	31.088	-9.000	-9.000	0.000	0.000	0.000	0.000
194	A	222	ARG	1	0.815	0.907	27.103	10.762	10.762	0.000	0.000	0.000	0.000
195	A	223	VAL	0	-0.016	0.011	26.223	-0.511	-0.511	0.000	0.000	0.000	0.000
196	A	224	ASN	0	0.023	-0.001	26.675	0.237	0.237	0.000	0.000	0.000	0.000
197	A	225	LYS	1	0.936	0.946	27.310	9.526	9.526	0.000	0.000	0.000	0.000
198	A	226	ASP	-1	-0.905	-0.940	23.777	-11.486	-11.486	0.000	0.000	0.000	0.000
199	A	227	THR	0	-0.038	-0.006	22.754	-0.618	-0.618	0.000	0.000	0.000	0.000
200	A	228	THR	0	-0.006	-0.003	18.635	0.147	0.147	0.000	0.000	0.000	0.000
201	A	229	ILE	0	-0.011	-0.008	20.554	-0.487	-0.487	0.000	0.000	0.000	0.000
202	A	230	LEU	0	-0.016	-0.003	16.327	0.232	0.232	0.000	0.000	0.000	0.000
203	A	231	LEU	0	0.039	0.018	20.965	0.295	0.295	0.000	0.000	0.000	0.000
204	A	232	ASN	0	0.070	0.043	22.658	-0.377	-0.377	0.000	0.000	0.000	0.000
205	A	233	THR	0	0.002	-0.032	23.738	0.498	0.498	0.000	0.000	0.000	0.000
206	A	234	PHE	0	0.025	0.003	25.559	-0.513	-0.513	0.000	0.000	0.000	0.000
207	A	235	ASN	0	0.074	0.020	27.934	0.261	0.261	0.000	0.000	0.000	0.000
208	A	236	GLU	-1	-0.873	-0.945	30.409	-10.065	-10.065	0.000	0.000	0.000	0.000
209	A	237	LEU	0	-0.057	0.002	30.558	0.311	0.311	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.725	-0.856	30.464	-10.117	-10.117	0.000	0.000	0.000	0.000
211	A	239	SER	0	0.038	0.028	33.442	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	240	ASP	-1	-0.847	-0.923	34.720	-8.238	-8.238	0.000	0.000	0.000	0.000
213	A	241	VAL	0	0.001	0.012	32.697	0.032	0.032	0.000	0.000	0.000	0.000
214	A	242	ILE	0	-0.003	0.002	29.314	-0.130	-0.130	0.000	0.000	0.000	0.000
215	A	243	ASN	0	-0.014	-0.003	31.952	-0.287	-0.287	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.002	0.023	34.107	0.012	0.012	0.000	0.000	0.000	0.000
217	A	245	LEU	0	0.011	0.017	29.753	0.030	0.030	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.048	-0.024	30.056	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	247	SER	0	-0.062	-0.043	31.053	0.017	0.017	0.000	0.000	0.000	0.000
220	A	248	THR	0	-0.057	-0.031	32.126	0.227	0.227	0.000	0.000	0.000	0.000
221	A	249	ILE	0	-0.031	-0.023	26.482	-0.103	-0.103	0.000	0.000	0.000	0.000
222	A	250	PRO	0	0.005	0.003	27.309	-0.130	-0.130	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.029	-0.003	22.594	-0.106	-0.106	0.000	0.000	0.000	0.000
224	A	252	ILE	0	0.047	0.028	23.308	-0.604	-0.604	0.000	0.000	0.000	0.000
225	A	253	TYR	0	0.000	-0.028	21.266	0.114	0.114	0.000	0.000	0.000	0.000
226	A	254	PRO	0	-0.011	0.014	22.401	-0.581	-0.581	0.000	0.000	0.000	0.000
227	A	255	ILE	0	0.017	-0.001	17.883	-0.374	-0.374	0.000	0.000	0.000	0.000
228	A	256	GLY	0	-0.013	0.022	20.815	-0.616	-0.616	0.000	0.000	0.000	0.000
229	A	257	PRO	0	0.032	-0.002	23.199	0.282	0.282	0.000	0.000	0.000	0.000
230	A	258	LEU	0	0.006	-0.014	19.111	-0.244	-0.244	0.000	0.000	0.000	0.000
231	A	259	PRO	0	0.006	0.004	20.975	-0.537	-0.537	0.000	0.000	0.000	0.000
232	A	260	SER	0	0.029	-0.009	22.685	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	261	LEU	0	0.014	0.012	17.375	-0.189	-0.189	0.000	0.000	0.000	0.000
234	A	262	LEU	0	-0.027	-0.010	16.661	-0.583	-0.583	0.000	0.000	0.000	0.000
235	A	263	LYS	1	0.942	0.992	18.732	11.477	11.477	0.000	0.000	0.000	0.000
236	A	264	GLN	0	-0.062	-0.038	21.098	0.583	0.583	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.043	-0.024	14.283	-0.557	-0.557	0.000	0.000	0.000	0.000
238	A	266	PRO	0	0.001	-0.011	15.376	0.066	0.066	0.000	0.000	0.000	0.000
239	A	267	GLN	0	0.004	-0.009	12.866	0.324	0.324	0.000	0.000	0.000	0.000
240	A	268	ILE	0	0.029	0.022	14.098	-1.207	-1.207	0.000	0.000	0.000	0.000
241	A	269	HIS	0	-0.012	-0.020	15.384	-0.111	-0.111	0.000	0.000	0.000	0.000
242	A	270	GLN	0	-0.041	0.006	10.467	1.894	1.894	0.000	0.000	0.000	0.000
243	A	271	LEU	0	-0.017	-0.010	9.823	-0.693	-0.693	0.000	0.000	0.000	0.000
244	A	272	ASP	-1	-0.931	-0.963	13.940	-16.010	-16.010	0.000	0.000	0.000	0.000
245	A	273	SER	0	-0.061	-0.020	16.120	0.562	0.562	0.000	0.000	0.000	0.000
246	A	283	THR	0	-0.028	-0.032	32.665	-0.092	-0.092	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.855	-0.930	33.955	-7.839	-7.839	0.000	0.000	0.000	0.000
248	A	285	CYS	0	-0.039	-0.013	35.496	0.145	0.145	0.000	0.000	0.000	0.000
249	A	286	LEU	0	-0.016	-0.023	31.301	0.059	0.059	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.863	-0.919	35.969	-8.607	-8.607	0.000	0.000	0.000	0.000
251	A	288	TRP	0	-0.034	-0.022	38.660	0.140	0.140	0.000	0.000	0.000	0.000
252	A	289	LEU	0	-0.056	-0.048	36.607	0.161	0.161	0.000	0.000	0.000	0.000
253	A	290	GLU	-1	-0.923	-0.949	37.143	-8.497	-8.497	0.000	0.000	0.000	0.000
254	A	291	SER	0	-0.044	-0.011	40.310	0.145	0.145	0.000	0.000	0.000	0.000
255	A	292	LYS	1	0.844	0.938	42.785	7.318	7.318	0.000	0.000	0.000	0.000
256	A	293	GLU	-1	-0.884	-0.933	43.468	-6.913	-6.913	0.000	0.000	0.000	0.000
257	A	294	PRO	0	-0.009	-0.001	41.705	-0.113	-0.113	0.000	0.000	0.000	0.000
258	A	295	GLY	0	-0.037	-0.022	41.412	0.168	0.168	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.049	-0.045	42.761	0.135	0.135	0.000	0.000	0.000	0.000
260	A	297	VAL	0	-0.012	-0.001	41.308	0.155	0.155	0.000	0.000	0.000	0.000
261	A	298	VAL	0	-0.013	0.016	41.725	-0.176	-0.176	0.000	0.000	0.000	0.000
262	A	299	TYR	0	-0.007	-0.034	33.181	0.026	0.026	0.000	0.000	0.000	0.000
263	A	300	VAL	0	0.024	0.006	39.365	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	301	ASN	0	0.027	0.008	33.442	0.012	0.012	0.000	0.000	0.000	0.000
265	A	302	PHE	0	0.000	0.004	36.138	-0.136	-0.136	0.000	0.000	0.000	0.000
266	A	303	GLY	0	0.000	0.006	33.760	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	304	SER	0	-0.012	-0.019	32.351	0.161	0.161	0.000	0.000	0.000	0.000
268	A	305	THR	0	-0.060	-0.042	31.197	0.107	0.107	0.000	0.000	0.000	0.000
269	A	306	THR	0	-0.004	0.014	33.808	0.141	0.141	0.000	0.000	0.000	0.000
270	A	307	VAL	0	0.027	0.029	37.517	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	308	MET	0	-0.013	-0.001	40.659	0.141	0.141	0.000	0.000	0.000	0.000
272	A	309	THR	0	0.000	0.005	43.627	0.086	0.086	0.000	0.000	0.000	0.000
273	A	310	PRO	0	0.046	0.019	47.331	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.899	-0.966	49.434	-5.983	-5.983	0.000	0.000	0.000	0.000
275	A	312	GLN	0	0.080	0.025	45.861	-0.070	-0.070	0.000	0.000	0.000	0.000
276	A	313	LEU	0	-0.028	-0.010	44.973	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	314	LEU	0	0.013	0.004	47.681	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	315	GLU	-1	-0.806	-0.898	50.531	-5.915	-5.915	0.000	0.000	0.000	0.000
279	A	316	PHE	0	0.024	-0.002	44.675	0.015	0.015	0.000	0.000	0.000	0.000
280	A	317	ALA	0	0.020	0.021	48.204	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	318	TRP	0	0.038	0.007	49.257	0.044	0.044	0.000	0.000	0.000	0.000
282	A	319	GLY	0	0.007	0.008	50.844	0.098	0.098	0.000	0.000	0.000	0.000
283	A	320	LEU	0	-0.042	-0.016	44.975	0.014	0.014	0.000	0.000	0.000	0.000
284	A	321	ALA	0	0.002	0.020	49.101	0.027	0.027	0.000	0.000	0.000	0.000
285	A	322	ASN	0	-0.009	-0.032	51.851	0.130	0.130	0.000	0.000	0.000	0.000
286	A	323	CYS	0	-0.098	-0.011	49.718	0.069	0.069	0.000	0.000	0.000	0.000
287	A	324	LYS	1	0.874	0.937	52.503	5.820	5.820	0.000	0.000	0.000	0.000
288	A	325	LYS	1	0.929	0.949	47.649	6.310	6.310	0.000	0.000	0.000	0.000
289	A	326	SER	0	0.021	0.013	45.580	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	327	PHE	0	-0.013	-0.024	43.634	-0.087	-0.087	0.000	0.000	0.000	0.000
291	A	328	LEU	0	0.046	0.046	36.942	0.028	0.028	0.000	0.000	0.000	0.000
292	A	329	TRP	0	-0.015	-0.022	40.319	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	330	ILE	0	-0.029	-0.022	34.902	0.013	0.013	0.000	0.000	0.000	0.000
294	A	331	ILE	0	0.003	-0.020	38.314	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	332	ARG	1	0.915	0.984	33.498	9.179	9.179	0.000	0.000	0.000	0.000
296	A	333	PRO	0	0.008	-0.002	40.418	0.008	0.008	0.000	0.000	0.000	0.000
297	A	334	ASP	-1	-0.891	-0.953	41.198	-7.780	-7.780	0.000	0.000	0.000	0.000
298	A	335	LEU	0	-0.027	-0.011	37.492	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	336	VAL	0	-0.016	0.014	42.007	0.055	0.055	0.000	0.000	0.000	0.000
300	A	337	ILE	0	0.044	0.017	44.724	0.100	0.100	0.000	0.000	0.000	0.000
301	A	338	GLY	0	0.004	0.000	47.733	0.100	0.100	0.000	0.000	0.000	0.000
302	A	339	GLY	0	0.021	-0.012	47.088	0.096	0.096	0.000	0.000	0.000	0.000
303	A	340	SER	0	-0.018	-0.015	47.176	0.080	0.080	0.000	0.000	0.000	0.000
304	A	341	VAL	0	0.012	0.007	48.477	0.059	0.059	0.000	0.000	0.000	0.000
305	A	342	ILE	0	-0.040	-0.013	49.685	0.118	0.118	0.000	0.000	0.000	0.000
306	A	343	PHE	0	-0.064	-0.026	45.641	0.004	0.004	0.000	0.000	0.000	0.000
307	A	344	SER	0	0.064	0.041	50.780	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	345	SER	0	0.034	-0.001	53.658	-0.125	-0.125	0.000	0.000	0.000	0.000
309	A	346	GLU	-1	-0.913	-0.965	55.808	-5.591	-5.591	0.000	0.000	0.000	0.000
310	A	347	PHE	0	-0.009	-0.008	48.386	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	348	THR	0	-0.001	-0.011	50.904	-0.096	-0.096	0.000	0.000	0.000	0.000
312	A	349	ASN	0	-0.019	-0.012	52.435	-0.120	-0.120	0.000	0.000	0.000	0.000
313	A	350	GLU	-1	-0.899	-0.930	54.460	-5.775	-5.775	0.000	0.000	0.000	0.000
314	A	351	ILE	0	-0.026	-0.022	48.052	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	352	ALA	0	-0.014	0.019	50.407	-0.130	-0.130	0.000	0.000	0.000	0.000
316	A	353	ASP	-1	-0.895	-0.942	50.528	-6.185	-6.185	0.000	0.000	0.000	0.000
317	A	354	ARG	1	0.743	0.857	48.919	6.102	6.102	0.000	0.000	0.000	0.000
318	A	355	GLY	0	-0.015	-0.013	45.993	-0.166	-0.166	0.000	0.000	0.000	0.000
319	A	356	LEU	0	0.004	0.022	40.812	0.048	0.048	0.000	0.000	0.000	0.000
320	A	357	ILE	0	0.014	0.004	42.406	-0.132	-0.132	0.000	0.000	0.000	0.000
321	A	358	ALA	0	0.028	0.010	37.938	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	359	SER	0	0.005	-0.010	37.029	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	360	TRP	0	-0.025	-0.029	27.830	-0.076	-0.076	0.000	0.000	0.000	0.000
324	A	361	CYS	0	0.036	0.029	32.256	0.218	0.218	0.000	0.000	0.000	0.000
325	A	362	PRO	0	-0.011	0.011	28.208	-0.244	-0.244	0.000	0.000	0.000	0.000
326	A	363	GLN	0	0.049	0.018	28.946	0.378	0.378	0.000	0.000	0.000	0.000
327	A	364	ASP	-1	-0.922	-0.952	25.835	-12.107	-12.107	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.977	0.978	27.369	11.380	11.380	0.000	0.000	0.000	0.000
329	A	366	VAL	0	-0.002	0.007	29.759	0.269	0.269	0.000	0.000	0.000	0.000
330	A	367	LEU	0	0.005	0.000	30.571	0.240	0.240	0.000	0.000	0.000	0.000
331	A	368	ASN	0	-0.049	-0.040	28.522	0.325	0.325	0.000	0.000	0.000	0.000
332	A	369	HIS	0	0.013	0.042	32.146	0.043	0.043	0.000	0.000	0.000	0.000
333	A	370	PRO	0	0.024	-0.002	34.829	0.118	0.118	0.000	0.000	0.000	0.000
334	A	371	SER	0	0.011	0.005	37.724	0.243	0.243	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.048	-0.014	36.218	0.226	0.226	0.000	0.000	0.000	0.000
336	A	373	GLY	0	0.009	-0.007	39.222	-0.035	-0.035	0.000	0.000	0.000	0.000
337	A	374	GLY	0	-0.044	-0.023	40.566	0.101	0.101	0.000	0.000	0.000	0.000
338	A	375	PHE	0	-0.025	-0.012	33.430	-0.117	-0.117	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.019	-0.005	38.720	0.056	0.056	0.000	0.000	0.000	0.000
340	A	377	THR	0	0.046	0.021	34.797	-0.154	-0.154	0.000	0.000	0.000	0.000
341	A	378	HIS	1	0.857	0.912	36.014	8.543	8.543	0.000	0.000	0.000	0.000
342	A	379	CYS	0	-0.065	-0.031	35.182	-0.073	-0.073	0.000	0.000	0.000	0.000
343	A	380	GLY	0	0.102	0.068	32.220	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	381	TRP	0	0.046	0.023	26.508	0.101	0.101	0.000	0.000	0.000	0.000
345	A	382	ASN	0	-0.065	-0.046	25.146	-0.398	-0.398	0.000	0.000	0.000	0.000
346	A	383	SER	0	-0.007	0.001	27.752	0.020	0.020	0.000	0.000	0.000	0.000
347	A	384	THR	0	0.057	0.028	31.005	0.190	0.190	0.000	0.000	0.000	0.000
348	A	385	THR	0	-0.024	-0.011	26.902	-0.053	-0.053	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.888	-0.943	26.420	-11.924	-11.924	0.000	0.000	0.000	0.000
350	A	387	SER	0	0.017	-0.003	28.993	0.115	0.115	0.000	0.000	0.000	0.000
351	A	388	ILE	0	-0.018	0.000	31.001	0.165	0.165	0.000	0.000	0.000	0.000
352	A	389	CYS	0	-0.094	-0.030	27.317	-0.109	-0.109	0.000	0.000	0.000	0.000
353	A	390	ALA	0	-0.001	0.018	29.608	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	391	GLY	0	-0.030	-0.011	31.816	0.266	0.266	0.000	0.000	0.000	0.000
355	A	392	VAL	0	-0.052	-0.029	34.798	0.375	0.375	0.000	0.000	0.000	0.000
356	A	393	PRO	0	0.011	0.024	36.797	-0.129	-0.129	0.000	0.000	0.000	0.000
357	A	394	MET	0	-0.031	-0.011	34.941	-0.118	-0.118	0.000	0.000	0.000	0.000
358	A	395	LEU	0	-0.003	0.002	39.799	0.227	0.227	0.000	0.000	0.000	0.000
359	A	397	TRP	0	-0.019	0.004	40.473	0.123	0.123	0.000	0.000	0.000	0.000
360	A	398	PRO	0	-0.031	-0.004	39.507	-0.176	-0.176	0.000	0.000	0.000	0.000
361	A	399	PHE	0	-0.033	-0.028	38.103	0.204	0.204	0.000	0.000	0.000	0.000
362	A	400	PHE	0	0.014	-0.016	33.502	0.068	0.068	0.000	0.000	0.000	0.000
363	A	401	ALA	0	0.016	0.016	33.697	-0.245	-0.245	0.000	0.000	0.000	0.000
364	A	402	ASP	-1	-0.815	-0.907	31.276	-9.916	-9.916	0.000	0.000	0.000	0.000
365	A	403	GLN	0	0.073	0.058	34.385	0.331	0.331	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.007	-0.006	36.620	0.106	0.106	0.000	0.000	0.000	0.000
367	A	405	THR	0	-0.001	-0.001	35.573	0.089	0.089	0.000	0.000	0.000	0.000
368	A	406	ASP	-1	-0.840	-0.937	33.174	-9.672	-9.672	0.000	0.000	0.000	0.000
369	A	407	CYS	0	-0.061	-0.022	36.256	0.112	0.112	0.000	0.000	0.000	0.000
370	A	408	ARG	1	0.882	0.950	39.683	7.361	7.361	0.000	0.000	0.000	0.000
371	A	409	PHE	0	0.029	0.003	37.046	0.151	0.151	0.000	0.000	0.000	0.000
372	A	410	ILE	0	-0.011	-0.011	35.956	0.087	0.087	0.000	0.000	0.000	0.000
373	A	411	CYS	0	-0.080	-0.029	39.284	0.156	0.156	0.000	0.000	0.000	0.000
374	A	412	ASN	0	-0.046	-0.044	42.898	0.109	0.109	0.000	0.000	0.000	0.000
375	A	413	GLU	-1	-0.876	-0.909	38.696	-7.860	-7.860	0.000	0.000	0.000	0.000
376	A	414	TRP	0	-0.059	-0.055	33.749	0.003	0.003	0.000	0.000	0.000	0.000
377	A	415	GLU	-1	-0.961	-0.965	39.826	-7.029	-7.029	0.000	0.000	0.000	0.000
378	A	416	ILE	0	-0.020	-0.022	36.483	0.061	0.061	0.000	0.000	0.000	0.000
379	A	417	GLY	0	0.041	-0.006	40.488	-0.134	-0.134	0.000	0.000	0.000	0.000
380	A	418	MET	0	-0.070	-0.029	42.210	0.226	0.226	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.872	-0.960	43.672	-7.351	-7.351	0.000	0.000	0.000	0.000
382	A	420	ILE	0	-0.074	-0.030	43.995	0.162	0.162	0.000	0.000	0.000	0.000
383	A	421	ASP	-1	-0.858	-0.927	46.199	-6.468	-6.468	0.000	0.000	0.000	0.000
384	A	422	THR	0	0.012	-0.018	45.975	-0.032	-0.032	0.000	0.000	0.000	0.000
385	A	423	ASN	0	-0.058	-0.023	47.575	-0.093	-0.093	0.000	0.000	0.000	0.000
386	A	424	VAL	0	0.025	0.021	47.936	0.125	0.125	0.000	0.000	0.000	0.000
387	A	425	LYS	1	1.002	0.992	50.092	5.996	5.996	0.000	0.000	0.000	0.000
388	A	426	ARG	1	0.882	0.930	52.348	5.797	5.797	0.000	0.000	0.000	0.000
389	A	427	GLU	-1	-0.971	-0.975	53.397	-5.532	-5.532	0.000	0.000	0.000	0.000
390	A	428	GLU	-1	-0.900	-0.960	53.214	-5.963	-5.963	0.000	0.000	0.000	0.000
391	A	429	LEU	0	-0.015	0.002	46.779	-0.097	-0.097	0.000	0.000	0.000	0.000
392	A	430	ALA	0	0.025	0.004	49.989	-0.101	-0.101	0.000	0.000	0.000	0.000
393	A	431	LYS	1	0.931	0.968	51.810	5.612	5.612	0.000	0.000	0.000	0.000
394	A	432	LEU	0	0.039	0.023	47.684	-0.036	-0.036	0.000	0.000	0.000	0.000
395	A	433	ILE	0	0.026	0.007	46.346	-0.109	-0.109	0.000	0.000	0.000	0.000
396	A	434	ASN	0	-0.007	-0.002	47.874	-0.101	-0.101	0.000	0.000	0.000	0.000
397	A	435	GLU	-1	-0.868	-0.927	49.533	-6.287	-6.287	0.000	0.000	0.000	0.000
398	A	436	VAL	0	-0.010	-0.026	43.307	-0.025	-0.025	0.000	0.000	0.000	0.000
399	A	437	ILE	0	-0.049	-0.017	44.132	-0.056	-0.056	0.000	0.000	0.000	0.000
400	A	438	ALA	0	-0.054	-0.040	46.950	0.009	0.009	0.000	0.000	0.000	0.000
401	A	439	GLY	0	-0.005	0.024	50.147	0.122	0.122	0.000	0.000	0.000	0.000
402	A	440	ASP	-1	-0.905	-0.966	49.991	-6.153	-6.153	0.000	0.000	0.000	0.000
403	A	441	LYS	1	0.891	0.934	48.754	6.225	6.225	0.000	0.000	0.000	0.000
404	A	442	GLY	0	0.085	0.036	46.003	-0.162	-0.162	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.930	0.972	44.985	6.346	6.346	0.000	0.000	0.000	0.000
406	A	444	LYS	1	0.929	0.965	45.083	6.282	6.282	0.000	0.000	0.000	0.000
407	A	445	MET	0	0.013	0.049	42.505	-0.162	-0.162	0.000	0.000	0.000	0.000
408	A	446	LYS	1	0.920	0.955	37.941	8.141	8.141	0.000	0.000	0.000	0.000
409	A	447	GLN	0	-0.066	-0.046	40.046	-0.178	-0.178	0.000	0.000	0.000	0.000
410	A	448	LYS	1	0.955	0.981	40.236	7.262	7.262	0.000	0.000	0.000	0.000
411	A	449	ALA	0	0.014	0.017	36.894	-0.259	-0.259	0.000	0.000	0.000	0.000
412	A	450	MET	0	-0.033	-0.023	35.656	-0.400	-0.400	0.000	0.000	0.000	0.000
413	A	451	GLU	-1	-0.907	-0.929	35.532	-8.127	-8.127	0.000	0.000	0.000	0.000
414	A	452	LEU	0	-0.012	-0.009	33.682	-0.271	-0.271	0.000	0.000	0.000	0.000
415	A	453	LYS	1	0.895	0.961	30.238	10.035	10.035	0.000	0.000	0.000	0.000
416	A	454	LYS	1	0.917	0.965	30.516	8.688	8.688	0.000	0.000	0.000	0.000
417	A	455	LYS	1	0.966	0.982	30.768	8.736	8.736	0.000	0.000	0.000	0.000
418	A	456	ALA	0	0.010	0.022	27.902	-0.391	-0.391	0.000	0.000	0.000	0.000
419	A	457	GLU	-1	-0.884	-0.951	26.215	-11.522	-11.522	0.000	0.000	0.000	0.000
420	A	458	GLU	-1	-0.936	-0.973	25.928	-10.392	-10.392	0.000	0.000	0.000	0.000
421	A	459	ASN	0	-0.029	-0.043	25.974	-0.550	-0.550	0.000	0.000	0.000	0.000
422	A	460	THR	0	-0.080	-0.036	21.806	-0.611	-0.611	0.000	0.000	0.000	0.000
423	A	461	ARG	1	0.939	0.986	21.314	11.125	11.125	0.000	0.000	0.000	0.000
424	A	462	PRO	0	0.004	-0.008	20.146	0.292	0.292	0.000	0.000	0.000	0.000
425	A	463	GLY	0	0.004	0.001	22.349	0.505	0.505	0.000	0.000	0.000	0.000
426	A	464	GLY	0	0.015	0.026	24.241	0.483	0.483	0.000	0.000	0.000	0.000
427	A	465	CYS	0	0.028	-0.009	23.492	-0.502	-0.502	0.000	0.000	0.000	0.000
428	A	466	SER	0	0.001	0.007	22.719	-0.326	-0.326	0.000	0.000	0.000	0.000
429	A	467	TYR	0	-0.018	-0.009	16.790	-0.836	-0.836	0.000	0.000	0.000	0.000
430	A	468	MET	0	-0.065	-0.042	18.782	-0.843	-0.843	0.000	0.000	0.000	0.000
431	A	469	ASN	0	-0.003	-0.006	19.682	-0.442	-0.442	0.000	0.000	0.000	0.000
432	A	470	LEU	0	0.019	0.011	14.392	-0.550	-0.550	0.000	0.000	0.000	0.000
433	A	471	ASN	0	-0.015	-0.004	14.856	-2.142	-2.142	0.000	0.000	0.000	0.000
434	A	472	LYS	1	0.906	0.964	15.321	13.325	13.325	0.000	0.000	0.000	0.000
435	A	473	VAL	0	0.038	0.033	14.917	-0.190	-0.190	0.000	0.000	0.000	0.000
436	A	474	ILE	0	-0.010	-0.008	10.217	-0.642	-0.642	0.000	0.000	0.000	0.000
437	A	475	LYS	1	0.899	0.938	11.764	16.884	16.884	0.000	0.000	0.000	0.000
438	A	476	ASP	-1	-0.890	-0.954	13.195	-16.136	-16.136	0.000	0.000	0.000	0.000
439	A	477	VAL	0	-0.029	0.002	14.576	0.603	0.603	0.000	0.000	0.000	0.000
440	A	478	LEU	0	-0.032	-0.020	10.128	-0.530	-0.530	0.000	0.000	0.000	0.000
441	A	479	LEU	0	-0.050	-0.017	6.568	-2.281	-2.281	0.000	0.000	0.000	0.000
442	A	480	LYS	1	0.988	1.005	4.788	28.534	28.619	-0.001	-0.006	-0.079	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)