FMO DATABASE

FMODB ID: 9M4N2

Calculation Name: 4G1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1T

Chain ID: A

ChEMBL ID:

UniProt ID: P09913

Base Structure: X-ray

Registration Date: 2023-09-26

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7642786.30617
FMO2-HF: Nuclear repulsion	7460428.848288
FMO2-HF: Total energy	-182357.457882
FMO2-MP2: Total energy	-182883.353275

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:6:LYS)

Summations of interaction energy for fragment #1(A:6: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.
26.259	28.713	-0.035	-1.291	-1.128	0

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.976 / q_NPA : 0.985

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].
3	A	8	SER	0	0.048	0.040	3.809	5.535	7.989	-0.035	-1.291	-1.128
4	A	9	LEU	0	0.096	0.041	7.242	-0.121	-0.121	0.000	0.000	0.000
5	A	10	GLU	-1	-0.739	-0.823	8.388	-17.953	-17.953	0.000	0.000	0.000
6	A	11	SER	0	-0.046	-0.028	7.393	-0.211	-0.211	0.000	0.000	0.000
7	A	12	SER	0	-0.045	-0.040	7.050	1.176	1.176	0.000	0.000	0.000
8	A	13	LEU	0	0.061	0.020	9.074	1.295	1.295	0.000	0.000	0.000
9	A	14	ARG	1	0.800	0.885	12.244	18.592	18.592	0.000	0.000	0.000
10	A	15	GLN	0	-0.034	-0.007	9.619	1.477	1.477	0.000	0.000	0.000
11	A	16	LEU	0	-0.010	0.020	13.293	0.789	0.789	0.000	0.000	0.000
12	A	17	LYS	1	0.906	0.963	15.884	13.481	13.481	0.000	0.000	0.000
13	A	18	CYS	0	-0.045	-0.011	19.133	0.312	0.312	0.000	0.000	0.000
14	A	19	HIS	0	0.081	0.033	21.662	-0.382	-0.382	0.000	0.000	0.000
15	A	20	PHE	0	-0.030	-0.022	19.609	0.108	0.108	0.000	0.000	0.000
16	A	21	THR	0	-0.079	-0.060	16.969	-0.002	-0.002	0.000	0.000	0.000
17	A	22	TRP	0	-0.036	0.009	20.195	0.194	0.194	0.000	0.000	0.000
18	A	23	ASN	0	0.009	-0.020	23.367	-0.248	-0.248	0.000	0.000	0.000
19	A	24	LEU	0	-0.034	-0.027	25.493	0.330	0.330	0.000	0.000	0.000
20	A	25	MET	0	0.001	0.011	27.889	0.401	0.401	0.000	0.000	0.000
21	A	26	GLU	-1	-0.883	-0.923	27.412	-10.925	-10.925	0.000	0.000	0.000
22	A	27	GLY	0	0.015	0.008	30.039	0.284	0.284	0.000	0.000	0.000
23	A	28	GLU	-1	-0.834	-0.892	32.556	-8.185	-8.185	0.000	0.000	0.000
24	A	29	ASN	0	-0.039	-0.027	33.468	-0.340	-0.340	0.000	0.000	0.000
25	A	30	SER	0	-0.013	-0.014	35.634	-0.081	-0.081	0.000	0.000	0.000
26	A	31	LEU	0	0.029	0.010	31.007	0.007	0.007	0.000	0.000	0.000
27	A	32	ASP	-1	-0.843	-0.915	34.449	-8.111	-8.111	0.000	0.000	0.000
28	A	33	ASP	-1	-0.814	-0.880	37.677	-7.491	-7.491	0.000	0.000	0.000
29	A	34	PHE	0	-0.040	-0.036	31.180	0.090	0.090	0.000	0.000	0.000
30	A	35	GLU	-1	-0.791	-0.881	35.207	-8.267	-8.267	0.000	0.000	0.000
31	A	36	ASP	-1	-0.798	-0.886	36.268	-7.233	-7.233	0.000	0.000	0.000
32	A	37	LYS	1	0.685	0.814	36.964	8.390	8.390	0.000	0.000	0.000
33	A	38	VAL	0	-0.043	-0.025	34.263	0.069	0.069	0.000	0.000	0.000
34	A	39	PHE	0	0.029	0.015	37.542	0.071	0.071	0.000	0.000	0.000
35	A	40	TYR	0	0.049	0.016	39.230	0.202	0.202	0.000	0.000	0.000
36	A	41	ARG	1	0.877	0.938	39.030	7.691	7.691	0.000	0.000	0.000
37	A	42	THR	0	-0.029	-0.019	36.558	-0.039	-0.039	0.000	0.000	0.000
38	A	43	GLU	-1	-0.837	-0.909	39.790	-6.576	-6.576	0.000	0.000	0.000
39	A	44	PHE	0	-0.059	-0.023	42.874	0.187	0.187	0.000	0.000	0.000
40	A	45	GLN	0	0.055	0.032	41.698	-0.148	-0.148	0.000	0.000	0.000
41	A	46	ASN	0	-0.037	-0.023	39.269	-0.037	-0.037	0.000	0.000	0.000
42	A	47	ARG	1	0.838	0.893	35.579	7.690	7.690	0.000	0.000	0.000
43	A	48	GLU	-1	-0.840	-0.925	39.896	-6.928	-6.928	0.000	0.000	0.000
44	A	49	PHE	0	-0.004	0.004	39.407	0.104	0.104	0.000	0.000	0.000
45	A	50	LYS	1	0.847	0.933	34.600	7.984	7.984	0.000	0.000	0.000
46	A	51	ALA	0	0.102	0.044	31.731	-0.001	-0.001	0.000	0.000	0.000
47	A	52	THR	0	-0.064	-0.047	30.221	-0.151	-0.151	0.000	0.000	0.000
48	A	53	MET	0	0.028	0.029	31.474	-0.221	-0.221	0.000	0.000	0.000
49	A	54	CYS	0	0.019	0.014	31.471	-0.015	-0.015	0.000	0.000	0.000
50	A	55	ASN	0	0.027	0.012	26.258	-0.454	-0.454	0.000	0.000	0.000
51	A	56	LEU	0	-0.002	0.018	28.231	-0.261	-0.261	0.000	0.000	0.000
52	A	57	LEU	0	0.030	0.006	30.404	-0.066	-0.066	0.000	0.000	0.000
53	A	58	ALA	0	-0.008	0.001	27.163	-0.017	-0.017	0.000	0.000	0.000
54	A	59	TYR	0	0.004	-0.007	23.834	0.013	0.013	0.000	0.000	0.000
55	A	60	LEU	0	0.037	0.028	27.173	-0.149	-0.149	0.000	0.000	0.000
56	A	61	LYS	1	0.944	0.959	29.922	8.557	8.557	0.000	0.000	0.000
57	A	62	HIS	0	0.001	-0.009	22.999	-0.417	-0.417	0.000	0.000	0.000
58	A	63	LEU	0	-0.031	-0.009	25.849	-0.210	-0.210	0.000	0.000	0.000
59	A	64	LYS	1	0.763	0.881	28.131	8.415	8.415	0.000	0.000	0.000
60	A	65	GLY	0	0.021	0.012	27.969	0.194	0.194	0.000	0.000	0.000
61	A	66	GLN	0	-0.052	-0.026	28.857	-0.009	-0.009	0.000	0.000	0.000
62	A	67	ASN	0	0.047	-0.010	24.291	0.052	0.052	0.000	0.000	0.000
63	A	68	GLU	-1	-0.868	-0.935	26.684	-10.107	-10.107	0.000	0.000	0.000
64	A	69	ALA	0	-0.002	-0.004	28.584	0.092	0.092	0.000	0.000	0.000
65	A	70	ALA	0	0.017	0.005	26.327	0.165	0.165	0.000	0.000	0.000
66	A	71	LEU	0	0.019	0.006	23.200	-0.048	-0.048	0.000	0.000	0.000
67	A	72	GLU	-1	-0.854	-0.911	26.941	-8.380	-8.380	0.000	0.000	0.000
68	A	73	CYS	0	-0.133	-0.053	29.701	0.329	0.329	0.000	0.000	0.000
69	A	74	LEU	0	0.011	0.003	23.468	0.091	0.091	0.000	0.000	0.000
70	A	75	ARG	1	0.832	0.904	27.407	8.640	8.640	0.000	0.000	0.000
71	A	76	LYS	1	1.000	1.006	29.129	8.025	8.025	0.000	0.000	0.000
72	A	77	ALA	0	-0.035	-0.021	28.729	0.191	0.191	0.000	0.000	0.000
73	A	78	GLU	-1	-0.815	-0.914	25.377	-10.520	-10.520	0.000	0.000	0.000
74	A	79	GLU	-1	-0.827	-0.898	29.158	-8.293	-8.293	0.000	0.000	0.000
75	A	80	LEU	0	-0.015	-0.007	32.620	0.140	0.140	0.000	0.000	0.000
76	A	81	ILE	0	-0.058	-0.041	27.950	0.104	0.104	0.000	0.000	0.000
77	A	82	GLN	0	-0.017	-0.014	29.211	-0.199	-0.199	0.000	0.000	0.000
78	A	83	GLN	0	-0.032	-0.013	32.649	0.298	0.298	0.000	0.000	0.000
79	A	84	GLU	-1	-0.882	-0.929	35.825	-7.365	-7.365	0.000	0.000	0.000
80	A	85	HIS	0	-0.078	-0.033	32.751	-0.063	-0.063	0.000	0.000	0.000
81	A	86	ALA	0	0.051	0.021	33.122	-0.223	-0.223	0.000	0.000	0.000
82	A	87	ASP	-1	-0.874	-0.920	33.068	-8.233	-8.233	0.000	0.000	0.000
83	A	88	GLN	0	-0.073	-0.043	30.640	-0.346	-0.346	0.000	0.000	0.000
84	A	89	ALA	0	0.089	0.030	28.872	-0.150	-0.150	0.000	0.000	0.000
85	A	90	GLU	-1	-0.826	-0.900	24.408	-11.032	-11.032	0.000	0.000	0.000
86	A	91	ILE	0	0.049	0.015	23.903	-0.373	-0.373	0.000	0.000	0.000
87	A	92	ARG	1	0.827	0.924	25.294	8.741	8.741	0.000	0.000	0.000
88	A	93	SER	0	0.021	0.003	24.333	0.190	0.190	0.000	0.000	0.000
89	A	94	LEU	0	-0.006	0.012	19.474	-0.315	-0.315	0.000	0.000	0.000
90	A	95	VAL	0	-0.003	0.000	20.614	-0.406	-0.406	0.000	0.000	0.000
91	A	96	THR	0	0.039	0.009	22.087	-0.213	-0.213	0.000	0.000	0.000
92	A	97	TRP	0	-0.032	-0.028	19.402	-0.236	-0.236	0.000	0.000	0.000
93	A	98	GLY	0	0.042	0.028	17.619	-0.425	-0.425	0.000	0.000	0.000
94	A	99	ASN	0	-0.011	-0.043	18.514	-0.674	-0.674	0.000	0.000	0.000
95	A	100	TYR	0	0.025	0.006	20.398	-0.078	-0.078	0.000	0.000	0.000
96	A	101	ALA	0	-0.035	-0.016	14.987	-0.207	-0.207	0.000	0.000	0.000
97	A	102	TRP	0	0.002	-0.016	15.500	-0.488	-0.488	0.000	0.000	0.000
98	A	103	VAL	0	-0.004	0.004	17.924	-0.007	-0.007	0.000	0.000	0.000
99	A	104	TYR	0	0.029	0.001	18.082	0.150	0.150	0.000	0.000	0.000
100	A	105	TYR	0	-0.046	-0.032	13.085	-0.201	-0.201	0.000	0.000	0.000
101	A	106	HIS	1	0.869	0.938	16.669	13.981	13.981	0.000	0.000	0.000
102	A	107	MET	0	-0.056	-0.006	19.734	0.281	0.281	0.000	0.000	0.000
103	A	108	GLY	0	0.012	0.021	17.478	0.226	0.226	0.000	0.000	0.000
104	A	109	ARG	1	0.816	0.884	17.663	11.496	11.496	0.000	0.000	0.000
105	A	110	LEU	0	0.036	-0.005	11.881	-0.258	-0.258	0.000	0.000	0.000
106	A	111	SER	0	0.035	0.012	13.940	-0.405	-0.405	0.000	0.000	0.000
107	A	112	ASP	-1	-0.810	-0.879	16.161	-12.471	-12.471	0.000	0.000	0.000
108	A	113	VAL	0	-0.008	0.003	12.481	-0.010	-0.010	0.000	0.000	0.000
109	A	114	GLN	0	-0.075	-0.050	9.915	-1.076	-1.076	0.000	0.000	0.000
110	A	115	ILE	0	0.035	0.029	13.077	-0.014	-0.014	0.000	0.000	0.000
111	A	116	TYR	0	-0.008	-0.013	16.255	0.062	0.062	0.000	0.000	0.000
112	A	117	VAL	0	0.011	-0.003	10.130	0.038	0.038	0.000	0.000	0.000
113	A	118	ASP	-1	-0.806	-0.874	12.133	-18.041	-18.041	0.000	0.000	0.000
114	A	119	LYS	1	0.863	0.937	14.541	11.587	11.587	0.000	0.000	0.000
115	A	120	VAL	0	-0.017	-0.015	15.350	0.386	0.386	0.000	0.000	0.000
116	A	121	LYS	1	0.881	0.933	9.080	20.264	20.264	0.000	0.000	0.000
117	A	122	HIS	0	-0.055	-0.022	14.637	0.665	0.665	0.000	0.000	0.000
118	A	123	VAL	0	0.016	0.006	17.641	0.181	0.181	0.000	0.000	0.000
119	A	124	CYS	0	-0.108	-0.057	16.335	0.248	0.248	0.000	0.000	0.000
120	A	125	GLU	-1	-0.864	-0.928	16.717	-13.622	-13.622	0.000	0.000	0.000
121	A	126	LYS	1	0.821	0.924	18.296	11.609	11.609	0.000	0.000	0.000
122	A	127	PHE	0	-0.049	-0.031	21.669	0.515	0.515	0.000	0.000	0.000
123	A	128	SER	0	-0.008	0.016	19.487	-0.030	-0.030	0.000	0.000	0.000
124	A	129	SER	0	-0.025	-0.009	21.565	0.375	0.375	0.000	0.000	0.000
125	A	130	PRO	0	-0.009	0.002	22.645	-0.545	-0.545	0.000	0.000	0.000
126	A	131	TYR	0	-0.028	-0.027	24.399	0.101	0.101	0.000	0.000	0.000
127	A	132	ARG	1	0.955	0.972	24.505	11.118	11.118	0.000	0.000	0.000
128	A	133	ILE	0	0.053	0.034	18.385	-0.173	-0.173	0.000	0.000	0.000
129	A	134	GLU	-1	-0.847	-0.912	18.163	-13.604	-13.604	0.000	0.000	0.000
130	A	135	SER	0	-0.027	-0.035	18.236	-0.448	-0.448	0.000	0.000	0.000
131	A	136	PRO	0	0.003	0.018	16.778	0.551	0.551	0.000	0.000	0.000
132	A	137	GLU	-1	-0.747	-0.882	17.257	-16.914	-16.914	0.000	0.000	0.000
133	A	138	LEU	0	0.023	0.013	21.302	0.580	0.580	0.000	0.000	0.000
134	A	139	ASP	-1	-0.849	-0.927	22.951	-11.782	-11.782	0.000	0.000	0.000
135	A	140	CYS	0	-0.095	-0.026	23.567	0.699	0.699	0.000	0.000	0.000
136	A	141	GLU	-1	-0.920	-0.962	25.315	-11.113	-11.113	0.000	0.000	0.000
137	A	142	GLU	-1	-0.840	-0.893	27.312	-9.766	-9.766	0.000	0.000	0.000
138	A	143	GLY	0	0.044	0.012	28.387	0.472	0.472	0.000	0.000	0.000
139	A	144	TRP	0	-0.048	-0.052	27.285	0.723	0.723	0.000	0.000	0.000
140	A	145	THR	0	-0.015	-0.004	31.402	0.456	0.456	0.000	0.000	0.000
141	A	146	ARG	1	0.809	0.885	31.849	9.743	9.743	0.000	0.000	0.000
142	A	147	LEU	0	0.009	0.011	32.869	0.364	0.364	0.000	0.000	0.000
143	A	148	LYS	1	0.890	0.947	35.611	8.593	8.593	0.000	0.000	0.000
144	A	149	CYS	0	-0.056	-0.026	37.403	0.237	0.237	0.000	0.000	0.000
145	A	150	GLY	0	-0.002	0.016	38.585	0.235	0.235	0.000	0.000	0.000
146	A	151	GLY	0	0.063	0.012	40.285	-0.048	-0.048	0.000	0.000	0.000
147	A	152	ASN	0	0.027	0.001	41.026	-0.076	-0.076	0.000	0.000	0.000
148	A	153	GLN	0	0.012	0.022	36.695	-0.356	-0.356	0.000	0.000	0.000
149	A	154	ASN	0	0.034	0.003	36.088	-0.297	-0.297	0.000	0.000	0.000
150	A	155	GLU	-1	-0.764	-0.872	35.221	-8.208	-8.208	0.000	0.000	0.000
151	A	156	ARG	1	0.778	0.859	33.650	8.050	8.050	0.000	0.000	0.000
152	A	157	ALA	0	0.014	0.014	31.867	-0.306	-0.306	0.000	0.000	0.000
153	A	158	LYS	1	0.838	0.915	30.470	9.295	9.295	0.000	0.000	0.000
154	A	159	VAL	0	0.031	0.023	28.571	-0.352	-0.352	0.000	0.000	0.000
155	A	160	CYS	0	-0.090	-0.025	27.261	-0.355	-0.355	0.000	0.000	0.000
156	A	161	PHE	0	0.055	0.021	25.720	-0.449	-0.449	0.000	0.000	0.000
157	A	162	GLU	-1	-0.803	-0.893	24.866	-10.656	-10.656	0.000	0.000	0.000
158	A	163	LYS	1	0.887	0.940	23.328	10.948	10.948	0.000	0.000	0.000
159	A	164	ALA	0	-0.053	-0.021	21.199	-0.745	-0.745	0.000	0.000	0.000
160	A	165	LEU	0	-0.054	-0.038	20.007	-0.845	-0.845	0.000	0.000	0.000
161	A	166	GLU	-1	-0.945	-0.963	20.008	-13.518	-13.518	0.000	0.000	0.000
162	A	167	LYS	1	0.869	0.929	16.020	14.879	14.879	0.000	0.000	0.000
163	A	168	LYS	1	0.820	0.908	13.603	18.311	18.311	0.000	0.000	0.000
164	A	169	PRO	0	0.066	0.043	16.354	0.778	0.778	0.000	0.000	0.000
165	A	170	LYS	1	0.942	0.953	18.261	12.794	12.794	0.000	0.000	0.000
166	A	171	ASN	0	0.023	0.036	18.758	0.652	0.652	0.000	0.000	0.000
167	A	172	PRO	0	0.075	0.038	20.644	0.574	0.574	0.000	0.000	0.000
168	A	173	GLU	-1	-0.776	-0.868	23.312	-11.924	-11.924	0.000	0.000	0.000
169	A	174	PHE	0	0.029	-0.017	18.949	0.385	0.385	0.000	0.000	0.000
170	A	175	THR	0	-0.020	-0.013	23.985	0.371	0.371	0.000	0.000	0.000
171	A	176	SER	0	-0.037	-0.025	26.338	0.551	0.551	0.000	0.000	0.000
172	A	177	GLY	0	0.021	0.008	28.156	0.401	0.401	0.000	0.000	0.000
173	A	178	LEU	0	0.000	0.006	27.241	0.383	0.383	0.000	0.000	0.000
174	A	179	ALA	0	0.020	0.025	29.733	0.382	0.382	0.000	0.000	0.000
175	A	180	ILE	0	0.006	-0.007	32.254	0.384	0.384	0.000	0.000	0.000
176	A	181	ALA	0	-0.020	-0.012	32.544	0.323	0.323	0.000	0.000	0.000
177	A	182	SER	0	-0.007	-0.024	32.697	0.254	0.254	0.000	0.000	0.000
178	A	183	TYR	0	-0.018	0.005	35.336	0.226	0.226	0.000	0.000	0.000
179	A	184	ARG	1	0.879	0.935	37.549	8.499	8.499	0.000	0.000	0.000
180	A	185	LEU	0	-0.038	-0.016	36.183	0.178	0.178	0.000	0.000	0.000
181	A	186	ASP	-1	-0.957	-0.974	39.354	-7.443	-7.443	0.000	0.000	0.000
182	A	187	ASN	0	-0.025	-0.007	41.124	0.237	0.237	0.000	0.000	0.000
183	A	188	TRP	0	-0.084	-0.041	42.602	0.130	0.130	0.000	0.000	0.000
184	A	189	PRO	0	0.012	0.006	42.869	-0.120	-0.120	0.000	0.000	0.000
185	A	190	PRO	0	0.004	0.019	40.546	0.135	0.135	0.000	0.000	0.000
186	A	191	SER	0	-0.003	0.008	43.581	0.170	0.170	0.000	0.000	0.000
187	A	192	GLN	0	0.017	-0.004	41.058	-0.014	-0.014	0.000	0.000	0.000
188	A	193	ASN	0	-0.001	0.000	45.669	0.134	0.134	0.000	0.000	0.000
189	A	194	ALA	0	-0.006	-0.029	46.122	-0.017	-0.017	0.000	0.000	0.000
190	A	195	ILE	0	0.017	0.000	47.079	-0.025	-0.025	0.000	0.000	0.000
191	A	196	ASP	-1	-0.852	-0.914	48.217	-6.184	-6.184	0.000	0.000	0.000
192	A	197	PRO	0	0.014	0.005	43.752	0.050	0.050	0.000	0.000	0.000
193	A	198	LEU	0	-0.007	0.005	45.890	-0.044	-0.044	0.000	0.000	0.000
194	A	199	ARG	1	0.878	0.894	47.661	5.728	5.728	0.000	0.000	0.000
195	A	200	GLN	0	-0.082	-0.046	45.580	-0.010	-0.010	0.000	0.000	0.000
196	A	201	ALA	0	0.015	0.013	44.501	-0.005	-0.005	0.000	0.000	0.000
197	A	202	ILE	0	-0.006	-0.009	45.994	0.018	0.018	0.000	0.000	0.000
198	A	203	ARG	1	0.879	0.939	49.233	6.097	6.097	0.000	0.000	0.000
199	A	204	LEU	0	-0.023	-0.004	43.161	0.047	0.047	0.000	0.000	0.000
200	A	205	ASN	0	-0.097	-0.044	43.853	-0.137	-0.137	0.000	0.000	0.000
201	A	206	PRO	0	0.039	0.028	47.156	0.025	0.025	0.000	0.000	0.000
202	A	207	ASP	-1	-0.821	-0.911	47.084	-6.327	-6.327	0.000	0.000	0.000
203	A	208	ASN	0	0.006	-0.011	44.109	0.117	0.117	0.000	0.000	0.000
204	A	209	GLN	0	0.134	0.071	47.925	0.055	0.055	0.000	0.000	0.000
205	A	210	TYR	0	-0.001	0.015	44.293	0.069	0.069	0.000	0.000	0.000
206	A	211	LEU	0	-0.006	-0.016	44.214	0.008	0.008	0.000	0.000	0.000
207	A	212	LYS	1	0.903	0.946	48.248	5.811	5.811	0.000	0.000	0.000
208	A	213	VAL	0	0.040	0.026	51.286	0.076	0.076	0.000	0.000	0.000
209	A	214	LEU	0	-0.043	-0.017	45.924	0.025	0.025	0.000	0.000	0.000
210	A	215	LEU	0	-0.019	-0.005	50.366	0.009	0.009	0.000	0.000	0.000
211	A	216	ALA	0	0.041	0.026	52.405	0.050	0.050	0.000	0.000	0.000
212	A	217	LEU	0	-0.081	-0.032	51.489	0.063	0.063	0.000	0.000	0.000
213	A	218	LYS	1	0.831	0.922	49.113	6.329	6.329	0.000	0.000	0.000
214	A	219	LEU	0	0.030	0.011	53.221	-0.003	-0.003	0.000	0.000	0.000
215	A	220	HIS	0	0.037	0.021	56.505	0.106	0.106	0.000	0.000	0.000
216	A	221	LYS	1	0.853	0.924	50.855	6.158	6.158	0.000	0.000	0.000
217	A	222	MET	0	-0.073	-0.054	52.317	-0.042	-0.042	0.000	0.000	0.000
218	A	223	ARG	1	0.783	0.902	57.322	4.980	4.980	0.000	0.000	0.000
219	A	224	GLU	-1	-0.881	-0.948	61.059	-4.956	-4.956	0.000	0.000	0.000
220	A	225	GLU	-1	-0.909	-0.939	63.067	-4.730	-4.730	0.000	0.000	0.000
221	A	226	GLY	0	-0.048	-0.038	63.107	-0.086	-0.086	0.000	0.000	0.000
222	A	227	GLU	-1	-0.810	-0.881	64.183	-4.799	-4.799	0.000	0.000	0.000
223	A	228	GLU	-1	-0.982	-0.999	66.797	-4.383	-4.383	0.000	0.000	0.000
224	A	229	GLU	-1	-0.839	-0.905	60.242	-5.215	-5.215	0.000	0.000	0.000
225	A	230	GLY	0	-0.025	-0.017	63.493	0.067	0.067	0.000	0.000	0.000
226	A	231	GLU	-1	-0.859	-0.887	57.282	-5.485	-5.485	0.000	0.000	0.000
227	A	232	GLY	0	0.033	-0.011	58.221	-0.035	-0.035	0.000	0.000	0.000
228	A	233	GLU	-1	-0.812	-0.901	59.172	-5.079	-5.079	0.000	0.000	0.000
229	A	234	LYS	1	0.992	1.008	61.376	4.801	4.801	0.000	0.000	0.000
230	A	235	LEU	0	-0.047	-0.018	55.071	-0.056	-0.056	0.000	0.000	0.000
231	A	236	VAL	0	-0.025	-0.017	56.024	-0.089	-0.089	0.000	0.000	0.000
232	A	237	GLU	-1	-0.875	-0.943	57.566	-4.969	-4.969	0.000	0.000	0.000
233	A	238	GLU	-1	-0.865	-0.935	56.240	-5.330	-5.330	0.000	0.000	0.000
234	A	239	ALA	0	-0.035	-0.023	53.654	-0.038	-0.038	0.000	0.000	0.000
235	A	240	LEU	0	-0.064	-0.053	54.860	-0.065	-0.065	0.000	0.000	0.000
236	A	241	GLU	-1	-0.878	-0.909	57.138	-5.088	-5.088	0.000	0.000	0.000
237	A	242	LYS	1	0.786	0.884	54.593	5.189	5.189	0.000	0.000	0.000
238	A	243	ALA	0	-0.042	-0.025	51.611	-0.046	-0.046	0.000	0.000	0.000
239	A	244	PRO	0	0.008	0.016	53.402	-0.077	-0.077	0.000	0.000	0.000
240	A	245	GLY	0	0.004	-0.008	53.268	-0.026	-0.026	0.000	0.000	0.000
241	A	246	VAL	0	0.044	0.029	47.416	-0.073	-0.073	0.000	0.000	0.000
242	A	247	THR	0	0.082	0.032	47.297	0.007	0.007	0.000	0.000	0.000
243	A	248	ASP	-1	-0.800	-0.883	44.414	-6.759	-6.759	0.000	0.000	0.000
244	A	249	VAL	0	0.011	0.022	47.840	0.010	0.010	0.000	0.000	0.000
245	A	250	LEU	0	0.049	0.039	51.042	0.078	0.078	0.000	0.000	0.000
246	A	251	ARG	1	0.795	0.886	45.479	6.655	6.655	0.000	0.000	0.000
247	A	252	SER	0	-0.100	-0.086	49.702	0.066	0.066	0.000	0.000	0.000
248	A	253	ALA	0	0.078	0.044	51.744	0.047	0.047	0.000	0.000	0.000
249	A	254	ALA	0	0.021	0.013	55.129	0.081	0.081	0.000	0.000	0.000
250	A	255	LYS	1	0.804	0.902	49.824	6.195	6.195	0.000	0.000	0.000
251	A	256	PHE	0	0.056	0.013	55.288	0.028	0.028	0.000	0.000	0.000
252	A	257	TYR	0	0.013	0.000	57.127	0.031	0.031	0.000	0.000	0.000
253	A	258	ARG	1	0.917	0.964	54.027	5.658	5.658	0.000	0.000	0.000
254	A	259	ARG	1	0.884	0.935	51.952	5.854	5.854	0.000	0.000	0.000
255	A	260	LYS	1	0.853	0.942	59.779	4.989	4.989	0.000	0.000	0.000
256	A	261	ASP	-1	-0.912	-0.944	62.839	-4.810	-4.810	0.000	0.000	0.000
257	A	262	GLU	-1	-0.798	-0.908	63.442	-4.738	-4.738	0.000	0.000	0.000
258	A	263	PRO	0	-0.001	-0.017	62.836	-0.076	-0.076	0.000	0.000	0.000
259	A	264	ASP	-1	-0.841	-0.899	63.018	-4.688	-4.688	0.000	0.000	0.000
260	A	265	LYS	1	0.892	0.949	62.341	4.792	4.792	0.000	0.000	0.000
261	A	266	ALA	0	0.002	0.006	58.793	-0.071	-0.071	0.000	0.000	0.000
262	A	267	ILE	0	-0.036	-0.030	58.960	-0.070	-0.070	0.000	0.000	0.000
263	A	268	GLU	-1	-0.822	-0.911	60.190	-4.918	-4.918	0.000	0.000	0.000
264	A	269	LEU	0	0.027	0.017	56.827	-0.044	-0.044	0.000	0.000	0.000
265	A	270	LEU	0	-0.024	-0.028	53.680	-0.093	-0.093	0.000	0.000	0.000
266	A	271	LYS	1	0.831	0.912	55.806	4.823	4.823	0.000	0.000	0.000
267	A	272	LYS	1	0.912	0.976	56.805	5.006	5.006	0.000	0.000	0.000
268	A	273	ALA	0	0.012	0.001	51.857	-0.058	-0.058	0.000	0.000	0.000
269	A	274	LEU	0	-0.057	-0.024	52.247	-0.094	-0.094	0.000	0.000	0.000
270	A	275	GLU	-1	-0.920	-0.967	53.451	-5.256	-5.256	0.000	0.000	0.000
271	A	276	TYR	0	-0.034	-0.009	50.103	-0.045	-0.045	0.000	0.000	0.000
272	A	277	ILE	0	-0.035	-0.008	46.561	-0.084	-0.084	0.000	0.000	0.000
273	A	278	PRO	0	0.020	0.021	49.671	-0.026	-0.026	0.000	0.000	0.000
274	A	279	ASN	0	0.005	-0.009	48.235	0.161	0.161	0.000	0.000	0.000
275	A	280	ASN	0	-0.014	-0.014	45.328	0.002	0.002	0.000	0.000	0.000
276	A	281	ALA	0	0.036	0.029	46.764	0.134	0.134	0.000	0.000	0.000
277	A	282	TYR	0	0.023	-0.005	42.805	0.067	0.067	0.000	0.000	0.000
278	A	283	LEU	0	-0.006	-0.002	48.511	0.112	0.112	0.000	0.000	0.000
279	A	284	HIS	0	0.020	0.018	51.360	0.220	0.220	0.000	0.000	0.000
280	A	285	CYS	0	0.027	0.015	51.070	0.111	0.111	0.000	0.000	0.000
281	A	286	GLN	0	-0.022	-0.006	51.133	0.066	0.066	0.000	0.000	0.000
282	A	287	ILE	0	0.051	0.037	53.930	0.111	0.111	0.000	0.000	0.000
283	A	288	GLY	0	0.022	0.018	56.377	0.123	0.123	0.000	0.000	0.000
284	A	289	CYS	0	-0.082	-0.056	55.458	0.076	0.076	0.000	0.000	0.000
285	A	290	CYS	0	-0.061	-0.024	57.375	0.061	0.061	0.000	0.000	0.000
286	A	291	TYR	0	0.047	0.004	60.135	0.135	0.135	0.000	0.000	0.000
287	A	292	ARG	1	0.948	0.988	59.861	5.310	5.310	0.000	0.000	0.000
288	A	293	ALA	0	-0.021	-0.013	61.510	0.055	0.055	0.000	0.000	0.000
289	A	294	LYS	1	0.871	0.923	63.458	4.668	4.668	0.000	0.000	0.000
290	A	295	VAL	0	0.000	0.009	66.102	0.090	0.090	0.000	0.000	0.000
291	A	296	PHE	0	0.014	-0.002	63.079	0.050	0.050	0.000	0.000	0.000
292	A	297	GLN	0	0.027	0.024	67.594	0.068	0.068	0.000	0.000	0.000
293	A	298	VAL	0	0.012	-0.006	69.392	0.075	0.075	0.000	0.000	0.000
294	A	299	MET	0	-0.044	-0.008	70.912	0.059	0.059	0.000	0.000	0.000
295	A	300	ASN	0	-0.023	-0.012	69.524	0.083	0.083	0.000	0.000	0.000
296	A	301	LEU	0	0.019	0.038	72.652	0.064	0.064	0.000	0.000	0.000
297	A	302	ARG	1	0.779	0.864	75.413	4.194	4.194	0.000	0.000	0.000
298	A	303	GLU	-1	-0.808	-0.888	77.159	-4.104	-4.104	0.000	0.000	0.000
299	A	304	ASN	0	0.007	-0.011	79.704	0.033	0.033	0.000	0.000	0.000
300	A	305	GLY	0	0.019	0.024	83.538	0.024	0.024	0.000	0.000	0.000
301	A	306	MET	0	-0.019	-0.004	79.744	0.007	0.007	0.000	0.000	0.000
302	A	307	TYR	0	0.057	0.016	75.323	-0.047	-0.047	0.000	0.000	0.000
303	A	308	GLY	0	0.015	0.013	76.659	0.007	0.007	0.000	0.000	0.000
304	A	309	LYS	1	0.980	0.981	74.817	4.168	4.168	0.000	0.000	0.000
305	A	310	ARG	1	1.011	1.017	74.716	4.098	4.098	0.000	0.000	0.000
306	A	311	LYS	1	0.873	0.909	72.749	4.090	4.090	0.000	0.000	0.000
307	A	312	LEU	0	0.019	0.022	70.795	-0.075	-0.075	0.000	0.000	0.000
308	A	313	LEU	0	0.052	0.030	69.817	-0.072	-0.072	0.000	0.000	0.000
309	A	314	GLU	-1	-0.903	-0.944	68.698	-4.630	-4.630	0.000	0.000	0.000
310	A	315	LEU	0	-0.016	-0.030	66.935	-0.083	-0.083	0.000	0.000	0.000
311	A	316	ILE	0	-0.021	-0.026	65.617	-0.095	-0.095	0.000	0.000	0.000
312	A	317	GLY	0	0.037	0.027	64.935	-0.072	-0.072	0.000	0.000	0.000
313	A	318	HIS	1	0.791	0.903	63.003	4.696	4.696	0.000	0.000	0.000
314	A	319	ALA	0	0.009	-0.001	60.685	-0.095	-0.095	0.000	0.000	0.000
315	A	320	VAL	0	0.017	0.017	59.701	-0.113	-0.113	0.000	0.000	0.000
316	A	321	ALA	0	-0.006	-0.001	59.342	-0.094	-0.094	0.000	0.000	0.000
317	A	322	HIS	0	-0.078	-0.059	56.464	0.010	0.010	0.000	0.000	0.000
318	A	323	LEU	0	0.004	-0.002	55.172	-0.115	-0.115	0.000	0.000	0.000
319	A	324	LYS	1	0.933	0.971	54.596	5.116	5.116	0.000	0.000	0.000
320	A	325	LYS	1	0.992	1.016	52.920	5.420	5.420	0.000	0.000	0.000
321	A	326	ALA	0	-0.034	-0.013	50.447	-0.117	-0.117	0.000	0.000	0.000
322	A	327	ASP	-1	-0.834	-0.922	49.752	-6.034	-6.034	0.000	0.000	0.000
323	A	328	GLU	-1	-0.950	-0.984	50.342	-5.749	-5.749	0.000	0.000	0.000
324	A	329	ALA	0	-0.082	-0.008	46.919	-0.094	-0.094	0.000	0.000	0.000
325	A	330	ASN	0	0.025	-0.025	42.191	-0.057	-0.057	0.000	0.000	0.000
326	A	331	ASP	-1	-0.725	-0.852	46.228	-6.206	-6.206	0.000	0.000	0.000
327	A	332	ASN	0	-0.065	-0.038	42.763	0.183	0.183	0.000	0.000	0.000
328	A	333	LEU	0	-0.061	-0.024	41.090	-0.009	-0.009	0.000	0.000	0.000
329	A	334	PHE	0	-0.066	-0.044	45.200	0.103	0.103	0.000	0.000	0.000
330	A	335	ARG	1	0.827	0.915	45.107	6.997	6.997	0.000	0.000	0.000
331	A	336	VAL	0	0.014	-0.005	50.847	0.095	0.095	0.000	0.000	0.000
332	A	337	CYS	0	-0.061	-0.010	54.145	0.096	0.096	0.000	0.000	0.000
333	A	338	SER	0	0.029	-0.019	56.309	0.140	0.140	0.000	0.000	0.000
334	A	339	ILE	0	-0.096	-0.037	56.610	0.127	0.127	0.000	0.000	0.000
335	A	340	LEU	0	0.056	0.021	56.659	0.123	0.123	0.000	0.000	0.000
336	A	341	ALA	0	0.027	0.035	60.115	0.098	0.098	0.000	0.000	0.000
337	A	342	SER	0	-0.102	-0.063	62.225	0.096	0.096	0.000	0.000	0.000
338	A	343	LEU	0	-0.023	-0.027	61.236	0.082	0.082	0.000	0.000	0.000
339	A	344	HIS	0	0.031	0.010	61.765	0.131	0.131	0.000	0.000	0.000
340	A	345	ALA	0	-0.015	0.004	65.962	0.072	0.072	0.000	0.000	0.000
341	A	346	LEU	0	-0.025	-0.014	67.178	0.076	0.076	0.000	0.000	0.000
342	A	347	ALA	0	-0.075	-0.033	68.880	0.069	0.069	0.000	0.000	0.000
343	A	348	ASP	-1	-0.847	-0.925	70.674	-4.250	-4.250	0.000	0.000	0.000
344	A	349	GLN	0	-0.045	0.003	68.085	0.091	0.091	0.000	0.000	0.000
345	A	350	TYR	0	-0.056	-0.079	68.473	-0.063	-0.063	0.000	0.000	0.000
346	A	351	GLU	-1	-0.912	-0.951	67.786	-4.604	-4.604	0.000	0.000	0.000
347	A	352	GLU	-1	-0.840	-0.919	63.935	-4.820	-4.820	0.000	0.000	0.000
348	A	353	ALA	0	-0.022	-0.008	63.300	-0.095	-0.095	0.000	0.000	0.000
349	A	354	GLU	-1	-0.766	-0.854	63.433	-4.950	-4.950	0.000	0.000	0.000
350	A	355	TYR	0	0.007	0.021	56.706	-0.103	-0.103	0.000	0.000	0.000
351	A	356	TYR	0	0.032	-0.005	56.681	-0.063	-0.063	0.000	0.000	0.000
352	A	357	PHE	0	-0.030	-0.028	58.665	-0.087	-0.087	0.000	0.000	0.000
353	A	358	GLN	0	-0.067	-0.049	59.254	-0.110	-0.110	0.000	0.000	0.000
354	A	359	LYS	1	0.829	0.891	52.454	5.884	5.884	0.000	0.000	0.000
355	A	360	GLU	-1	-0.780	-0.879	54.233	-6.011	-6.011	0.000	0.000	0.000
356	A	361	PHE	0	-0.077	-0.047	54.358	-0.064	-0.064	0.000	0.000	0.000
357	A	362	SER	0	-0.073	-0.025	52.491	-0.089	-0.089	0.000	0.000	0.000
358	A	363	LYS	1	0.857	0.935	49.602	6.052	6.052	0.000	0.000	0.000
359	A	364	GLU	-1	-0.823	-0.880	44.430	-7.116	-7.116	0.000	0.000	0.000
360	A	365	LEU	0	0.005	-0.024	48.386	0.112	0.112	0.000	0.000	0.000
361	A	366	THR	0	0.031	0.022	48.016	0.041	0.041	0.000	0.000	0.000
362	A	367	PRO	0	0.039	0.020	50.113	0.138	0.138	0.000	0.000	0.000
363	A	368	VAL	0	0.025	0.006	52.453	0.119	0.119	0.000	0.000	0.000
364	A	369	ALA	0	0.034	0.023	52.954	0.131	0.131	0.000	0.000	0.000
365	A	370	LYS	1	0.941	0.974	54.097	5.807	5.807	0.000	0.000	0.000
366	A	371	GLN	0	-0.009	0.014	55.847	0.104	0.104	0.000	0.000	0.000
367	A	372	LEU	0	0.010	0.013	57.763	0.119	0.119	0.000	0.000	0.000
368	A	373	LEU	0	0.015	0.015	56.691	0.114	0.114	0.000	0.000	0.000
369	A	374	HIS	0	0.036	0.008	59.142	0.004	0.004	0.000	0.000	0.000
370	A	375	LEU	0	-0.003	-0.006	61.924	0.120	0.120	0.000	0.000	0.000
371	A	376	ARG	1	0.901	0.952	62.375	4.951	4.951	0.000	0.000	0.000
372	A	377	TYR	0	-0.018	-0.044	62.828	0.092	0.092	0.000	0.000	0.000
373	A	378	GLY	0	0.079	0.030	64.800	0.082	0.082	0.000	0.000	0.000
374	A	379	ASN	0	-0.058	-0.037	67.272	0.144	0.144	0.000	0.000	0.000
375	A	380	PHE	0	-0.027	-0.003	67.094	0.068	0.068	0.000	0.000	0.000
376	A	381	GLN	0	-0.044	-0.048	67.045	0.125	0.125	0.000	0.000	0.000
377	A	382	LEU	0	-0.021	-0.029	70.592	0.050	0.050	0.000	0.000	0.000
378	A	383	TYR	0	-0.054	-0.010	71.968	0.026	0.026	0.000	0.000	0.000
379	A	384	GLN	0	-0.036	0.002	70.523	0.001	0.001	0.000	0.000	0.000
380	A	385	MET	0	-0.007	0.023	70.111	0.070	0.070	0.000	0.000	0.000
381	A	386	LYS	1	1.001	0.991	73.937	4.171	4.171	0.000	0.000	0.000
382	A	387	CYS	0	-0.059	-0.031	72.520	0.028	0.028	0.000	0.000	0.000
383	A	388	GLU	-1	-0.767	-0.889	72.714	-4.250	-4.250	0.000	0.000	0.000
384	A	389	ASP	-1	-0.838	-0.923	72.790	-4.343	-4.343	0.000	0.000	0.000
385	A	390	LYS	1	0.895	0.947	68.261	4.620	4.620	0.000	0.000	0.000
386	A	391	ALA	0	-0.023	-0.010	68.253	-0.082	-0.082	0.000	0.000	0.000
387	A	392	ILE	0	0.014	0.008	68.503	-0.070	-0.070	0.000	0.000	0.000
388	A	393	HIS	0	0.027	0.012	65.872	-0.103	-0.103	0.000	0.000	0.000
389	A	394	HIS	0	-0.003	0.028	62.699	-0.140	-0.140	0.000	0.000	0.000
390	A	395	PHE	0	0.032	0.001	63.996	-0.066	-0.066	0.000	0.000	0.000
391	A	396	ILE	0	0.046	0.020	65.061	-0.046	-0.046	0.000	0.000	0.000
392	A	397	GLU	-1	-0.859	-0.908	59.796	-5.347	-5.347	0.000	0.000	0.000
393	A	398	GLY	0	-0.018	-0.024	60.471	-0.106	-0.106	0.000	0.000	0.000
394	A	399	VAL	0	-0.061	-0.049	60.896	-0.067	-0.067	0.000	0.000	0.000
395	A	400	LYS	1	0.872	0.919	60.273	5.122	5.122	0.000	0.000	0.000
396	A	401	ILE	0	-0.017	0.020	55.552	-0.099	-0.099	0.000	0.000	0.000
397	A	402	ASN	0	0.012	0.010	55.359	0.158	0.158	0.000	0.000	0.000
398	A	403	GLN	0	-0.007	-0.016	52.303	-0.180	-0.180	0.000	0.000	0.000
399	A	404	LYS	1	0.954	0.987	56.554	5.257	5.257	0.000	0.000	0.000
400	A	405	SER	0	0.059	0.021	58.412	-0.004	-0.004	0.000	0.000	0.000
401	A	406	ARG	1	0.951	0.971	60.245	4.866	4.866	0.000	0.000	0.000
402	A	407	GLU	-1	-0.834	-0.939	60.567	-5.140	-5.140	0.000	0.000	0.000
403	A	408	LYS	1	0.874	0.954	59.898	5.393	5.393	0.000	0.000	0.000
404	A	409	GLU	-1	-0.779	-0.912	63.276	-4.946	-4.946	0.000	0.000	0.000
405	A	410	LYS	1	0.809	0.905	65.882	4.609	4.609	0.000	0.000	0.000
406	A	411	MET	0	-0.027	0.007	61.903	0.087	0.087	0.000	0.000	0.000
407	A	412	LYS	1	0.906	0.958	65.414	4.939	4.939	0.000	0.000	0.000
408	A	413	ASP	-1	-0.828	-0.881	69.053	-4.307	-4.307	0.000	0.000	0.000
409	A	414	LYS	1	0.835	0.913	69.763	4.594	4.594	0.000	0.000	0.000
410	A	415	LEU	0	0.061	0.040	68.142	0.056	0.056	0.000	0.000	0.000
411	A	416	GLN	0	0.031	0.015	72.348	0.092	0.092	0.000	0.000	0.000
412	A	417	LYS	1	0.811	0.882	74.788	4.335	4.335	0.000	0.000	0.000
413	A	418	ILE	0	0.010	0.001	73.464	0.056	0.056	0.000	0.000	0.000
414	A	419	ALA	0	0.031	0.019	75.345	0.044	0.044	0.000	0.000	0.000
415	A	420	LYS	1	0.937	0.972	77.346	4.147	4.147	0.000	0.000	0.000
416	A	421	MET	0	-0.017	0.004	79.459	0.071	0.071	0.000	0.000	0.000
417	A	422	ARG	1	0.873	0.917	76.684	4.238	4.238	0.000	0.000	0.000
418	A	423	LEU	0	0.031	0.026	79.787	0.038	0.038	0.000	0.000	0.000
419	A	424	SER	0	-0.126	-0.054	83.260	0.049	0.049	0.000	0.000	0.000
420	A	425	LYS	1	0.852	0.938	82.828	3.922	3.922	0.000	0.000	0.000
421	A	426	ASN	0	-0.022	-0.025	85.017	0.071	0.071	0.000	0.000	0.000
422	A	427	GLY	0	0.103	0.127	84.383	-0.049	-0.049	0.000	0.000	0.000
423	A	428	ALA	0	0.082	-0.016	80.758	-0.034	-0.034	0.000	0.000	0.000
424	A	429	ASP	-1	-0.927	-1.065	80.691	-3.977	-3.977	0.000	0.000	0.000
425	A	430	SER	0	-0.001	0.077	79.576	-0.042	-0.042	0.000	0.000	0.000
426	A	431	GLU	-1	-0.905	-0.955	75.061	-4.309	-4.309	0.000	0.000	0.000
427	A	432	ALA	0	0.000	0.002	75.014	-0.067	-0.067	0.000	0.000	0.000
428	A	433	LEU	0	-0.025	-0.006	75.926	-0.040	-0.040	0.000	0.000	0.000
429	A	434	HIS	0	0.003	0.009	72.609	-0.058	-0.058	0.000	0.000	0.000
430	A	435	VAL	0	0.000	-0.001	70.959	-0.062	-0.062	0.000	0.000	0.000
431	A	436	LEU	0	-0.029	-0.034	72.042	-0.037	-0.037	0.000	0.000	0.000
432	A	437	ALA	0	0.021	0.020	73.652	-0.008	-0.008	0.000	0.000	0.000
433	A	438	PHE	0	0.071	0.021	64.500	-0.046	-0.046	0.000	0.000	0.000
434	A	439	LEU	0	-0.053	-0.026	68.636	-0.049	-0.049	0.000	0.000	0.000
435	A	440	GLN	0	0.016	0.013	70.082	-0.029	-0.029	0.000	0.000	0.000
436	A	441	GLU	-1	-0.907	-0.947	66.944	-4.764	-4.764	0.000	0.000	0.000
437	A	442	LEU	0	-0.125	-0.072	64.498	-0.084	-0.084	0.000	0.000	0.000
438	A	443	ASN	0	-0.119	-0.075	67.288	-0.074	-0.074	0.000	0.000	0.000
439	A	444	GLU	-1	-0.897	-0.931	69.927	-4.436	-4.436	0.000	0.000	0.000
440	A	445	LYS	1	0.958	0.983	60.672	5.186	5.186	0.000	0.000	0.000
441	A	446	MET	0	-0.144	-0.069	62.282	-0.071	-0.071	0.000	0.000	0.000
442	A	448	GLN	0	0.050	0.042	65.000	0.041	0.041	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)