FMO DATABASE

FMODB ID: 8N2ZY

Calculation Name: 4BI9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BI9

Chain ID: A

ChEMBL ID:

UniProt ID: Q57XD5

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	427
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7298427.41757
FMO2-HF: Nuclear repulsion	7139151.504287
FMO2-HF: Total energy	-159275.913283
FMO2-MP2: Total energy	-159737.048662

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:12:LYS)

Summations of interaction energy for fragment #1(A:12: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.
-159.76	-157.799	17.846	-9.679	-10.128	-0.094

Interaction energy analysis for fragmet #1(A:12:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.895 / q_NPA : 0.942

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	14	VAL	0	0.019	0.016	3.845	-1.065	1.666	-0.028	-1.495	-1.208	0.004
4	A	15	PHE	0	0.024	0.018	5.982	2.707	2.707	0.000	0.000	0.000	0.000
5	A	16	VAL	0	-0.034	-0.019	9.864	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	17	VAL	0	-0.005	-0.002	13.115	0.509	0.509	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.053	0.015	15.244	0.828	0.828	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.018	-0.010	18.164	-0.674	-0.674	0.000	0.000	0.000	0.000
9	A	20	HIS	0	-0.018	0.009	20.819	0.279	0.279	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.000	0.014	24.299	-0.301	-0.301	0.000	0.000	0.000	0.000
11	A	22	THR	0	0.010	0.020	26.325	0.219	0.219	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.031	-0.020	29.615	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.052	-0.011	27.296	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.005	-0.004	33.286	0.271	0.271	0.000	0.000	0.000	0.000
15	A	26	GLY	0	0.105	0.039	36.332	-0.156	-0.156	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.770	0.876	39.017	6.914	6.914	0.000	0.000	0.000	0.000
17	A	28	GLY	0	0.033	0.021	42.258	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.052	0.034	38.994	0.061	0.061	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.004	-0.010	41.675	0.053	0.053	0.000	0.000	0.000	0.000
20	A	31	LEU	0	0.013	0.002	38.116	0.101	0.101	0.000	0.000	0.000	0.000
21	A	32	PHE	0	-0.057	-0.021	40.257	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	33	ILE	0	-0.059	-0.011	42.416	0.229	0.229	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.793	-0.893	45.087	-6.783	-6.783	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.756	0.870	48.073	6.339	6.339	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.941	0.981	50.757	5.685	5.685	0.000	0.000	0.000	0.000
26	A	37	HIS	0	0.039	-0.010	54.381	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.007	0.004	52.504	0.074	0.074	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.816	-0.869	53.316	-6.052	-6.052	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.090	0.040	48.074	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.033	0.006	47.252	0.092	0.092	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.866	0.918	48.326	6.388	6.388	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.920	0.952	40.951	7.523	7.523	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.856	-0.928	42.899	-7.000	-7.000	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.025	-0.018	39.988	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.861	0.917	33.870	8.963	8.963	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.003	-0.016	35.958	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	48	LEU	0	0.045	0.015	29.964	-0.214	-0.214	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.853	-0.942	30.836	-9.472	-9.472	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.823	-0.886	31.196	-8.624	-8.624	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.063	-0.014	30.471	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.033	-0.008	24.814	-0.392	-0.392	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.066	0.015	26.935	-0.412	-0.412	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.877	-0.899	28.047	-9.639	-9.639	0.000	0.000	0.000	0.000
44	A	55	SER	0	0.007	-0.012	25.060	-0.156	-0.156	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.032	-0.014	22.959	-0.548	-0.548	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.025	-0.042	23.892	-0.407	-0.407	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.038	0.026	25.939	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.059	-0.024	20.859	-0.137	-0.137	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.004	0.018	21.390	-0.535	-0.535	0.000	0.000	0.000	0.000
50	A	61	GLN	0	0.060	0.031	23.006	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.059	-0.023	22.927	0.181	0.181	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.011	-0.046	18.268	-0.469	-0.469	0.000	0.000	0.000	0.000
53	A	64	GLY	0	-0.060	-0.002	20.391	-0.285	-0.285	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.110	-0.072	18.522	-0.252	-0.252	0.000	0.000	0.000	0.000
55	A	66	HIS	0	0.027	-0.014	22.822	-0.255	-0.255	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.877	-0.909	26.254	-10.131	-10.131	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.030	-0.007	27.646	0.070	0.070	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.832	0.923	19.160	13.474	13.474	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.042	0.032	22.180	-0.795	-0.795	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.027	0.005	21.462	0.115	0.115	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.066	-0.026	17.358	-0.484	-0.484	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.007	0.007	15.515	-1.077	-1.077	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.750	-0.897	12.514	-22.331	-22.331	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.857	0.929	11.745	24.084	24.084	0.000	0.000	0.000	0.000
65	A	76	LEU	0	-0.007	0.004	15.323	0.179	0.179	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.015	-0.007	14.530	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.005	0.007	17.897	0.272	0.272	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.031	0.012	21.008	-0.331	-0.331	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.070	-0.058	22.100	0.592	0.592	0.000	0.000	0.000	0.000
70	A	81	PHE	0	0.012	0.005	25.489	-0.183	-0.183	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.017	-0.002	27.940	0.091	0.091	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.119	0.069	30.112	0.366	0.366	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.880	-0.915	29.719	-10.469	-10.469	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.077	-0.038	33.260	0.306	0.306	0.000	0.000	0.000	0.000
75	A	86	PHE	0	0.000	0.009	33.937	0.327	0.327	0.000	0.000	0.000	0.000
76	A	87	SER	0	0.036	0.032	34.321	0.188	0.188	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.064	-0.008	36.385	0.104	0.104	0.000	0.000	0.000	0.000
78	A	89	GLN	0	-0.010	-0.018	31.559	0.232	0.232	0.000	0.000	0.000	0.000
79	A	90	GLY	0	0.067	0.031	29.630	-0.216	-0.216	0.000	0.000	0.000	0.000
80	A	91	HIS	0	-0.034	-0.022	25.914	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.054	0.011	25.770	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.008	0.015	22.996	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.019	-0.005	23.622	-0.328	-0.328	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.020	0.014	25.732	0.237	0.237	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.037	0.023	23.066	0.192	0.192	0.000	0.000	0.000	0.000
86	A	97	VAL	0	-0.028	-0.020	23.260	0.100	0.100	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.000	0.008	25.509	0.104	0.104	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.001	0.010	26.768	0.408	0.408	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.045	-0.012	25.119	0.140	0.140	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.088	-0.046	29.218	0.286	0.286	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.048	0.014	32.384	-0.142	-0.142	0.000	0.000	0.000	0.000
92	A	103	SER	0	0.008	-0.005	34.669	0.209	0.209	0.000	0.000	0.000	0.000
93	A	104	ASN	0	0.054	0.040	33.421	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.051	0.059	29.383	0.083	0.083	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.064	-0.059	28.314	-0.589	-0.589	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.010	-0.001	26.484	0.137	0.137	0.000	0.000	0.000	0.000
97	A	108	PHE	0	0.033	0.009	20.297	-0.624	-0.624	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.025	-0.020	22.605	-0.552	-0.552	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.042	-0.021	22.767	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.898	0.969	18.383	15.674	15.674	0.000	0.000	0.000	0.000
101	A	112	PRO	0	-0.015	-0.009	14.558	0.586	0.586	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.037	0.024	17.371	-0.278	-0.278	0.000	0.000	0.000	0.000
103	A	114	VAL	0	-0.032	-0.013	17.150	0.321	0.321	0.000	0.000	0.000	0.000
104	A	115	ARG	1	0.777	0.887	20.273	11.603	11.603	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.022	-0.012	17.601	-0.113	-0.113	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.908	-0.967	21.015	-11.396	-11.396	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.077	0.023	22.746	-0.349	-0.349	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.020	0.000	23.677	0.085	0.085	0.000	0.000	0.000	0.000
109	A	120	CYS	0	-0.094	-0.031	26.026	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.067	0.039	21.529	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.015	-0.010	20.968	-0.842	-0.842	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.042	0.029	20.372	-0.591	-0.591	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.016	-0.006	17.807	-0.657	-0.657	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.014	0.011	16.148	-1.236	-1.236	0.000	0.000	0.000	0.000
115	A	126	ALA	0	-0.004	-0.012	15.538	-1.196	-1.196	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.003	-0.006	12.399	-1.041	-1.041	0.000	0.000	0.000	0.000
117	A	128	GLN	0	-0.009	-0.021	11.386	-1.022	-1.022	0.000	0.000	0.000	0.000
118	A	129	SER	0	0.043	0.032	10.712	-1.749	-1.749	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.001	-0.006	10.576	-2.059	-2.059	0.000	0.000	0.000	0.000
120	A	131	TRP	0	0.013	0.004	6.954	-3.248	-3.248	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.832	-0.921	6.438	-31.333	-31.333	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.049	-0.022	6.266	-4.715	-4.715	0.000	0.000	0.000	0.000
123	A	134	LEU	0	-0.024	0.002	5.869	-3.358	-3.358	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.008	0.009	2.208	-8.670	-7.939	4.694	-1.547	-3.877	-0.010
125	A	136	ALA	0	-0.047	-0.004	1.706	-47.467	-50.199	13.155	-6.017	-4.407	-0.084
126	A	137	GLY	0	0.015	0.000	3.896	-5.667	-5.412	-0.001	-0.086	-0.168	-0.001
127	A	138	THR	0	-0.066	-0.043	6.004	5.490	5.490	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.055	-0.037	8.387	3.624	3.624	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.014	0.018	7.009	-4.682	-4.682	0.000	0.000	0.000	0.000
130	A	141	ILE	0	-0.028	-0.017	9.031	0.681	0.681	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.015	0.008	11.675	0.596	0.596	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.006	0.007	13.238	0.369	0.369	0.000	0.000	0.000	0.000
133	A	144	ALA	0	-0.002	0.009	15.306	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	145	VAL	0	-0.002	-0.013	17.145	0.476	0.476	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.031	0.033	20.890	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	147	VAL	0	-0.015	-0.027	23.132	0.324	0.324	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.755	-0.870	26.839	-10.959	-10.959	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.038	0.037	29.982	0.157	0.157	0.000	0.000	0.000	0.000
139	A	150	GLN	0	-0.068	-0.061	33.076	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.098	-0.074	35.949	0.258	0.258	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.021	-0.031	38.548	0.179	0.179	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.043	-0.014	40.088	0.211	0.211	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.012	0.001	42.640	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.094	0.051	42.227	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.887	0.943	42.481	6.360	6.360	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.017	0.009	41.627	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.041	0.007	39.254	-0.152	-0.152	0.000	0.000	0.000	0.000
148	A	159	GLY	0	-0.021	-0.006	38.204	-0.248	-0.248	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.730	-0.837	39.124	-7.970	-7.970	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.019	-0.017	36.128	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.061	0.034	33.159	-0.267	-0.267	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.011	-0.004	34.310	-0.236	-0.236	0.000	0.000	0.000	0.000
153	A	164	ARG	1	0.759	0.877	32.563	8.456	8.456	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.002	0.023	30.611	-0.287	-0.287	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.062	-0.028	31.236	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	167	HIS	0	0.038	0.017	33.569	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	168	TYR	0	-0.048	-0.069	35.146	0.334	0.334	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.942	0.964	37.627	8.241	8.241	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.781	0.890	35.995	8.756	8.756	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.014	0.007	36.002	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.838	0.910	40.322	7.406	7.406	0.000	0.000	0.000	0.000
162	A	173	GLN	0	-0.049	-0.036	41.571	0.136	0.136	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.066	-0.005	40.765	0.154	0.154	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.723	-0.887	43.728	-6.693	-6.693	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.841	-0.906	43.464	-6.949	-6.949	0.000	0.000	0.000	0.000
166	A	177	PHE	0	-0.040	-0.016	41.707	-0.170	-0.170	0.000	0.000	0.000	0.000
167	A	178	THR	0	0.002	-0.012	38.715	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	179	PHE	0	0.024	0.003	31.801	0.036	0.036	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.053	0.018	37.331	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.031	0.000	39.491	0.099	0.099	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.032	-0.011	35.438	0.123	0.123	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.051	0.022	31.750	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.050	0.041	37.848	0.077	0.077	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.936	0.972	39.797	7.789	7.789	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.809	0.887	31.502	9.544	9.544	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.085	-0.014	38.526	-0.074	-0.074	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.835	0.882	40.433	6.692	6.692	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.016	-0.003	40.821	0.115	0.115	0.000	0.000	0.000	0.000
179	A	190	ILE	0	0.005	0.017	36.230	0.079	0.079	0.000	0.000	0.000	0.000
180	A	191	GLN	0	0.031	0.002	40.569	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.876	-0.908	43.369	-6.518	-6.518	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.049	-0.010	41.363	0.084	0.084	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.020	-0.005	43.051	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	195	HIS	1	0.762	0.894	34.881	8.370	8.370	0.000	0.000	0.000	0.000
185	A	196	PHE	0	0.026	-0.005	35.314	-0.184	-0.184	0.000	0.000	0.000	0.000
186	A	197	THR	0	-0.014	-0.023	40.720	0.125	0.125	0.000	0.000	0.000	0.000
187	A	198	MET	0	0.038	0.021	41.820	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.851	-0.934	43.275	-6.745	-6.745	0.000	0.000	0.000	0.000
189	A	200	ASP	-1	-0.785	-0.881	39.251	-7.510	-7.510	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.051	-0.021	39.061	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.009	0.021	40.134	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	203	TYR	0	-0.002	-0.011	39.842	0.029	0.029	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.001	0.005	34.622	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.005	0.006	37.054	-0.110	-0.110	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.006	-0.006	38.964	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.835	0.923	32.135	9.262	9.262	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.024	0.030	34.181	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.052	0.012	35.585	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.024	-0.008	38.500	0.040	0.040	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.070	-0.049	33.923	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	212	GLY	0	0.063	0.043	35.075	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	213	ASN	0	-0.080	-0.072	36.083	0.113	0.113	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.866	0.935	35.446	8.114	8.114	0.000	0.000	0.000	0.000
204	A	215	ASN	0	-0.001	-0.006	31.206	-0.091	-0.091	0.000	0.000	0.000	0.000
205	A	216	PRO	0	0.018	0.010	34.267	0.061	0.061	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.031	-0.021	29.574	0.072	0.072	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.042	-0.005	33.555	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	219	HIS	0	0.065	0.068	34.605	0.006	0.006	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.137	-0.071	36.523	0.401	0.401	0.000	0.000	0.000	0.000
210	A	221	HIS	0	-0.009	0.031	37.400	0.236	0.236	0.000	0.000	0.000	0.000
211	A	222	ALA	0	-0.032	-0.010	38.931	0.140	0.140	0.000	0.000	0.000	0.000
212	A	223	ARG	1	0.939	0.958	42.080	7.113	7.113	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.991	1.019	42.294	6.756	6.756	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.030	-0.018	44.300	0.165	0.165	0.000	0.000	0.000	0.000
215	A	226	THR	0	0.032	0.023	45.976	-0.142	-0.142	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.106	0.053	43.710	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.849	-0.915	46.410	-6.208	-6.208	0.000	0.000	0.000	0.000
218	A	229	PHE	0	-0.035	-0.028	46.894	0.027	0.027	0.000	0.000	0.000	0.000
219	A	230	CYS	0	-0.047	-0.051	43.357	-0.093	-0.093	0.000	0.000	0.000	0.000
220	A	231	THR	0	-0.052	-0.032	44.830	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.022	-0.013	46.891	-0.147	-0.147	0.000	0.000	0.000	0.000
222	A	233	ALA	0	-0.023	0.012	49.293	0.032	0.032	0.000	0.000	0.000	0.000
223	A	234	SER	0	-0.040	-0.018	50.020	0.056	0.056	0.000	0.000	0.000	0.000
224	A	235	ASP	-1	-0.915	-0.949	52.160	-5.728	-5.728	0.000	0.000	0.000	0.000
225	A	236	LYS	1	0.954	0.959	50.769	5.782	5.782	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.006	-0.009	46.051	-0.225	-0.225	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.015	0.028	48.123	0.011	0.011	0.000	0.000	0.000	0.000
228	A	239	ASN	0	0.017	0.003	47.634	-0.228	-0.228	0.000	0.000	0.000	0.000
229	A	240	PHE	0	-0.016	-0.021	42.348	0.094	0.094	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.035	0.000	43.489	0.023	0.023	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.071	0.035	47.273	0.150	0.150	0.000	0.000	0.000	0.000
232	A	243	ASN	0	0.027	0.022	46.930	0.107	0.107	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.820	-0.906	48.967	-6.019	-6.019	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.061	-0.029	48.226	0.076	0.076	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.021	-0.027	44.503	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.789	0.895	45.885	6.079	6.079	0.000	0.000	0.000	0.000
237	A	248	PRO	0	0.014	0.005	47.445	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.024	-0.016	44.169	0.010	0.010	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.002	-0.017	39.773	-0.226	-0.226	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.852	0.929	42.661	7.217	7.217	0.000	0.000	0.000	0.000
241	A	252	THR	0	0.015	-0.014	42.582	-0.185	-0.185	0.000	0.000	0.000	0.000
242	A	253	THR	0	-0.022	0.001	41.745	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.794	-0.883	38.953	-7.686	-7.686	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.075	-0.016	37.452	-0.233	-0.233	0.000	0.000	0.000	0.000
245	A	256	SER	0	0.041	0.023	33.638	-0.075	-0.075	0.000	0.000	0.000	0.000
246	A	257	GLN	0	-0.076	-0.014	34.793	0.319	0.319	0.000	0.000	0.000	0.000
247	A	258	VAL	0	-0.030	-0.018	34.720	-0.223	-0.223	0.000	0.000	0.000	0.000
248	A	259	SER	0	0.003	-0.038	32.747	0.166	0.166	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.764	-0.843	33.024	-8.865	-8.865	0.000	0.000	0.000	0.000
250	A	261	GLY	0	0.021	-0.020	30.648	0.134	0.134	0.000	0.000	0.000	0.000
251	A	262	GLY	0	0.028	-0.001	26.774	-0.189	-0.189	0.000	0.000	0.000	0.000
252	A	263	ALA	0	-0.020	-0.011	23.001	0.208	0.208	0.000	0.000	0.000	0.000
253	A	264	ALA	0	0.000	0.011	20.755	-0.411	-0.411	0.000	0.000	0.000	0.000
254	A	265	VAL	0	-0.005	-0.014	15.413	0.233	0.233	0.000	0.000	0.000	0.000
255	A	266	ILE	0	0.008	0.013	14.909	-0.654	-0.654	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.039	-0.027	10.323	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.033	0.001	9.869	0.135	0.135	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.052	0.023	4.807	0.770	0.770	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.757	-0.882	3.507	-38.335	-37.359	0.026	-0.534	-0.468	-0.003
260	A	271	GLU	-1	-0.856	-0.910	5.391	-36.935	-36.935	0.000	0.000	0.000	0.000
261	A	272	GLY	0	-0.005	-0.015	8.252	2.666	2.666	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.041	-0.030	9.305	2.332	2.332	0.000	0.000	0.000	0.000
263	A	274	GLN	0	0.002	0.009	10.725	1.020	1.020	0.000	0.000	0.000	0.000
264	A	275	LYS	1	0.824	0.926	12.530	22.394	22.394	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.044	-0.034	13.836	1.266	1.266	0.000	0.000	0.000	0.000
266	A	277	GLY	0	-0.040	0.011	15.037	1.003	1.003	0.000	0.000	0.000	0.000
267	A	278	LEU	0	-0.062	-0.037	13.695	0.749	0.749	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.030	0.003	13.048	-0.612	-0.612	0.000	0.000	0.000	0.000
269	A	280	PRO	0	0.024	0.003	9.138	0.234	0.234	0.000	0.000	0.000	0.000
270	A	281	ASN	0	0.002	-0.008	11.057	-0.381	-0.381	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.823	-0.892	14.445	-13.243	-13.243	0.000	0.000	0.000	0.000
272	A	283	ASN	0	0.003	-0.009	16.317	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.879	0.932	17.708	13.347	13.347	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.033	0.009	11.936	-0.145	-0.145	0.000	0.000	0.000	0.000
275	A	286	VAL	0	0.002	0.011	14.433	0.742	0.742	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.741	-0.850	7.920	-26.257	-26.257	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.059	-0.033	9.303	1.078	1.078	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.835	0.906	8.042	19.217	19.217	0.000	0.000	0.000	0.000
279	A	290	SER	0	-0.028	-0.032	9.077	-0.493	-0.493	0.000	0.000	0.000	0.000
280	A	291	LEU	0	0.009	0.004	10.157	1.077	1.077	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.020	0.007	11.075	-1.159	-1.159	0.000	0.000	0.000	0.000
282	A	293	SER	0	0.030	0.020	13.792	1.300	1.300	0.000	0.000	0.000	0.000
283	A	294	ALA	0	-0.020	-0.009	16.207	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	295	ALA	0	0.001	-0.027	19.471	0.290	0.290	0.000	0.000	0.000	0.000
285	A	296	GLY	0	0.027	0.028	22.705	-0.052	-0.052	0.000	0.000	0.000	0.000
286	A	297	ASN	0	0.038	0.018	26.062	0.044	0.044	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.001	0.002	29.255	0.286	0.286	0.000	0.000	0.000	0.000
288	A	299	TYR	0	-0.017	-0.010	30.870	0.433	0.433	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.917	-0.954	32.828	-8.447	-8.447	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.813	-0.904	33.066	-9.173	-9.173	0.000	0.000	0.000	0.000
291	A	302	SER	0	-0.002	0.002	32.321	0.057	0.057	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.035	0.012	33.942	0.182	0.182	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.763	-0.846	33.827	-8.681	-8.681	0.000	0.000	0.000	0.000
294	A	305	LEU	0	0.003	-0.005	34.017	-0.253	-0.253	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.066	-0.033	35.222	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	307	ARG	1	0.894	0.919	30.362	9.120	9.120	0.000	0.000	0.000	0.000
297	A	308	MET	0	-0.014	0.025	27.531	0.131	0.131	0.000	0.000	0.000	0.000
298	A	309	THR	0	0.103	0.043	26.160	-0.295	-0.295	0.000	0.000	0.000	0.000
299	A	310	THR	0	-0.036	-0.012	22.420	-0.540	-0.540	0.000	0.000	0.000	0.000
300	A	311	SER	0	0.015	-0.045	22.126	-0.739	-0.739	0.000	0.000	0.000	0.000
301	A	312	MET	0	-0.087	-0.018	22.406	-0.169	-0.169	0.000	0.000	0.000	0.000
302	A	313	VAL	0	-0.081	-0.037	19.497	-0.365	-0.365	0.000	0.000	0.000	0.000
303	A	314	ALA	0	-0.006	-0.016	17.967	-0.624	-0.624	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.033	0.017	17.266	-0.851	-0.851	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.941	0.965	17.747	12.166	12.166	0.000	0.000	0.000	0.000
306	A	317	THR	0	0.006	0.019	13.689	-0.411	-0.411	0.000	0.000	0.000	0.000
307	A	318	ALA	0	0.101	0.036	13.027	-0.806	-0.806	0.000	0.000	0.000	0.000
308	A	319	LEU	0	-0.004	0.019	13.216	-0.838	-0.838	0.000	0.000	0.000	0.000
309	A	320	SER	0	-0.040	-0.027	15.161	0.133	0.133	0.000	0.000	0.000	0.000
310	A	321	MET	0	-0.092	-0.033	8.819	0.148	0.148	0.000	0.000	0.000	0.000
311	A	322	ALA	0	-0.015	0.003	10.734	-1.199	-1.199	0.000	0.000	0.000	0.000
312	A	323	GLY	0	-0.042	-0.013	12.381	0.306	0.306	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.067	-0.036	15.431	0.633	0.633	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.961	0.981	18.310	11.514	11.514	0.000	0.000	0.000	0.000
315	A	326	PRO	0	-0.013	-0.006	21.646	-0.276	-0.276	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.841	-0.945	23.193	-10.960	-10.960	0.000	0.000	0.000	0.000
317	A	328	GLN	0	-0.084	-0.028	18.595	0.450	0.450	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.062	-0.018	20.599	-0.327	-0.327	0.000	0.000	0.000	0.000
319	A	330	GLN	0	0.054	0.017	22.317	0.203	0.203	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.012	0.009	22.616	0.388	0.388	0.000	0.000	0.000	0.000
321	A	332	ALA	0	0.007	-0.001	22.633	-0.624	-0.624	0.000	0.000	0.000	0.000
322	A	333	GLU	-1	-0.782	-0.883	22.842	-10.888	-10.888	0.000	0.000	0.000	0.000
323	A	334	VAL	0	-0.033	-0.028	23.032	-0.572	-0.572	0.000	0.000	0.000	0.000
324	A	335	HIS	0	0.031	0.009	25.189	0.542	0.542	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.781	-0.882	26.910	-9.784	-9.784	0.000	0.000	0.000	0.000
326	A	337	CYS	0	0.006	-0.002	29.865	0.311	0.311	0.000	0.000	0.000	0.000
327	A	338	PHE	0	-0.013	-0.021	31.976	0.338	0.338	0.000	0.000	0.000	0.000
328	A	339	THR	0	-0.011	-0.013	33.677	-0.269	-0.269	0.000	0.000	0.000	0.000
329	A	340	ILE	0	0.024	0.003	34.818	-0.149	-0.149	0.000	0.000	0.000	0.000
330	A	341	ALA	0	-0.001	0.016	30.395	-0.096	-0.096	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.696	-0.815	30.105	-9.730	-9.730	0.000	0.000	0.000	0.000
332	A	343	LEU	0	0.011	0.014	30.787	-0.159	-0.159	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.002	-0.020	30.964	-0.124	-0.124	0.000	0.000	0.000	0.000
334	A	345	MET	0	-0.065	-0.009	24.781	-0.386	-0.386	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.078	-0.091	27.134	-0.154	-0.154	0.000	0.000	0.000	0.000
336	A	347	GLU	-1	-0.730	-0.865	28.492	-9.016	-9.016	0.000	0.000	0.000	0.000
337	A	348	ALA	0	-0.153	-0.055	25.831	-0.155	-0.155	0.000	0.000	0.000	0.000
338	A	349	LEU	0	0.014	-0.015	21.602	-0.686	-0.686	0.000	0.000	0.000	0.000
339	A	350	GLY	0	0.020	0.000	24.295	0.333	0.333	0.000	0.000	0.000	0.000
340	A	351	ILE	0	-0.033	-0.009	25.155	0.079	0.079	0.000	0.000	0.000	0.000
341	A	352	ALA	0	-0.054	-0.043	27.612	0.392	0.392	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.898	-0.938	30.128	-9.909	-9.909	0.000	0.000	0.000	0.000
343	A	354	TYR	0	-0.066	-0.064	32.560	0.229	0.229	0.000	0.000	0.000	0.000
344	A	355	GLY	0	-0.016	0.000	34.400	0.229	0.229	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.006	-0.004	36.214	0.177	0.177	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.014	-0.001	34.614	-0.093	-0.093	0.000	0.000	0.000	0.000
347	A	358	GLY	0	0.001	-0.009	35.603	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	359	ALA	0	-0.011	0.000	36.802	0.122	0.122	0.000	0.000	0.000	0.000
349	A	360	LEU	0	0.045	0.016	31.709	0.118	0.118	0.000	0.000	0.000	0.000
350	A	361	ILE	0	-0.004	0.012	35.221	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	362	ARG	1	0.864	0.934	36.665	7.316	7.316	0.000	0.000	0.000	0.000
352	A	363	SER	0	-0.116	-0.047	36.634	0.078	0.078	0.000	0.000	0.000	0.000
353	A	364	GLY	0	0.015	0.017	36.903	0.045	0.045	0.000	0.000	0.000	0.000
354	A	365	ALA	0	-0.047	-0.025	32.821	-0.071	-0.071	0.000	0.000	0.000	0.000
355	A	366	THR	0	0.055	0.029	30.958	-0.116	-0.116	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.004	0.016	31.726	-0.171	-0.171	0.000	0.000	0.000	0.000
357	A	368	LEU	0	0.004	-0.001	31.249	-0.171	-0.171	0.000	0.000	0.000	0.000
358	A	369	ASP	-1	-0.926	-0.962	32.800	-8.243	-8.243	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.036	-0.005	33.943	0.094	0.094	0.000	0.000	0.000	0.000
360	A	371	ARG	1	0.930	0.945	29.323	9.394	9.394	0.000	0.000	0.000	0.000
361	A	372	ILE	0	-0.085	-0.047	25.335	-0.277	-0.277	0.000	0.000	0.000	0.000
362	A	373	PRO	0	0.016	0.028	28.315	-0.022	-0.022	0.000	0.000	0.000	0.000
363	A	374	VAL	0	0.015	-0.011	27.107	-0.467	-0.467	0.000	0.000	0.000	0.000
364	A	375	ASN	0	-0.041	-0.003	27.465	0.005	0.005	0.000	0.000	0.000	0.000
365	A	376	THR	0	0.045	0.031	28.667	0.211	0.211	0.000	0.000	0.000	0.000
366	A	377	GLY	0	0.054	0.034	29.518	0.279	0.279	0.000	0.000	0.000	0.000
367	A	378	GLY	0	0.002	-0.017	30.974	0.194	0.194	0.000	0.000	0.000	0.000
368	A	379	GLY	0	-0.024	-0.004	29.372	0.123	0.123	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.027	-0.031	27.440	0.133	0.133	0.000	0.000	0.000	0.000
370	A	381	LEU	0	-0.023	-0.004	31.428	0.277	0.277	0.000	0.000	0.000	0.000
371	A	382	SER	0	-0.014	0.001	34.263	0.245	0.245	0.000	0.000	0.000	0.000
372	A	383	PHE	0	0.027	0.004	28.681	0.120	0.120	0.000	0.000	0.000	0.000
373	A	384	GLY	0	0.041	0.008	32.662	0.098	0.098	0.000	0.000	0.000	0.000
374	A	385	HIS	0	0.054	0.018	28.153	-0.494	-0.494	0.000	0.000	0.000	0.000
375	A	386	PRO	0	-0.018	0.031	29.178	0.172	0.172	0.000	0.000	0.000	0.000
376	A	387	VAL	0	-0.032	-0.017	27.345	-0.447	-0.447	0.000	0.000	0.000	0.000
377	A	388	GLY	0	0.009	-0.004	25.041	-0.407	-0.407	0.000	0.000	0.000	0.000
378	A	389	ALA	0	-0.045	-0.008	23.687	-0.633	-0.633	0.000	0.000	0.000	0.000
379	A	390	THR	0	0.008	-0.026	23.752	-0.437	-0.437	0.000	0.000	0.000	0.000
380	A	391	GLY	0	-0.051	-0.041	21.331	-0.185	-0.185	0.000	0.000	0.000	0.000
381	A	392	VAL	0	-0.005	-0.003	18.912	-0.556	-0.556	0.000	0.000	0.000	0.000
382	A	393	LYS	1	0.864	0.924	20.466	11.037	11.037	0.000	0.000	0.000	0.000
383	A	394	GLN	0	-0.032	-0.011	21.065	-0.492	-0.492	0.000	0.000	0.000	0.000
384	A	395	VAL	0	0.035	0.016	15.858	0.034	0.034	0.000	0.000	0.000	0.000
385	A	396	LEU	0	0.001	0.009	19.104	0.065	0.065	0.000	0.000	0.000	0.000
386	A	397	GLU	-1	-0.803	-0.877	20.864	-10.599	-10.599	0.000	0.000	0.000	0.000
387	A	398	VAL	0	-0.002	-0.006	19.277	0.288	0.288	0.000	0.000	0.000	0.000
388	A	399	TYR	0	-0.014	-0.017	17.345	0.357	0.357	0.000	0.000	0.000	0.000
389	A	400	ARG	1	0.892	0.919	20.286	11.066	11.066	0.000	0.000	0.000	0.000
390	A	401	GLN	0	0.055	0.010	23.825	0.308	0.308	0.000	0.000	0.000	0.000
391	A	402	MET	0	-0.082	-0.022	18.028	0.005	0.005	0.000	0.000	0.000	0.000
392	A	403	LYS	1	0.769	0.887	17.768	14.332	14.332	0.000	0.000	0.000	0.000
393	A	404	GLY	0	0.012	0.007	23.181	0.313	0.313	0.000	0.000	0.000	0.000
394	A	405	GLN	0	-0.072	-0.054	24.877	0.456	0.456	0.000	0.000	0.000	0.000
395	A	406	CYS	0	-0.079	-0.028	27.382	0.062	0.062	0.000	0.000	0.000	0.000
396	A	407	GLY	0	0.056	0.045	29.295	0.237	0.237	0.000	0.000	0.000	0.000
397	A	408	GLU	-1	-0.918	-0.960	32.602	-8.053	-8.053	0.000	0.000	0.000	0.000
398	A	409	TYR	0	-0.079	-0.073	28.687	0.212	0.212	0.000	0.000	0.000	0.000
399	A	410	GLN	0	-0.064	-0.001	26.918	-0.450	-0.450	0.000	0.000	0.000	0.000
400	A	411	MET	0	-0.017	-0.011	26.742	0.134	0.134	0.000	0.000	0.000	0.000
401	A	412	LYS	1	0.987	0.994	30.256	8.227	8.227	0.000	0.000	0.000	0.000
402	A	413	ASN	0	-0.041	-0.033	29.590	0.118	0.118	0.000	0.000	0.000	0.000
403	A	414	ILE	0	0.038	0.020	23.905	-0.130	-0.130	0.000	0.000	0.000	0.000
404	A	415	PRO	0	0.004	0.029	22.712	-0.018	-0.018	0.000	0.000	0.000	0.000
405	A	416	GLY	0	0.063	-0.002	20.137	-0.254	-0.254	0.000	0.000	0.000	0.000
406	A	417	ILE	0	-0.046	-0.004	17.166	-0.976	-0.976	0.000	0.000	0.000	0.000
407	A	418	GLY	0	0.054	0.017	18.048	0.843	0.843	0.000	0.000	0.000	0.000
408	A	419	ALA	0	-0.009	0.006	17.441	-0.972	-0.972	0.000	0.000	0.000	0.000
409	A	420	THR	0	-0.001	0.001	17.763	0.515	0.515	0.000	0.000	0.000	0.000
410	A	421	LEU	0	0.003	0.004	19.030	-0.548	-0.548	0.000	0.000	0.000	0.000
411	A	422	ASN	0	0.035	0.034	20.457	1.229	1.229	0.000	0.000	0.000	0.000
412	A	423	MET	0	0.034	0.019	21.967	-0.204	-0.204	0.000	0.000	0.000	0.000
413	A	424	GLY	0	-0.012	0.001	24.579	0.234	0.234	0.000	0.000	0.000	0.000
414	A	425	GLY	0	0.015	-0.010	26.114	0.045	0.045	0.000	0.000	0.000	0.000
415	A	426	ASP	-1	-0.834	-0.914	29.540	-9.302	-9.302	0.000	0.000	0.000	0.000
416	A	427	ASP	-1	-0.661	-0.828	26.309	-11.523	-11.523	0.000	0.000	0.000	0.000
417	A	428	LYS	1	0.802	0.928	26.914	9.760	9.760	0.000	0.000	0.000	0.000
418	A	429	THR	0	0.037	0.018	21.304	-0.255	-0.255	0.000	0.000	0.000	0.000
419	A	430	ALA	0	0.015	0.020	21.383	0.480	0.480	0.000	0.000	0.000	0.000
420	A	431	VAL	0	-0.024	-0.012	15.834	-0.671	-0.671	0.000	0.000	0.000	0.000
421	A	432	SER	0	-0.030	-0.003	16.231	0.757	0.757	0.000	0.000	0.000	0.000
422	A	433	MET	0	0.004	-0.006	13.069	-1.480	-1.480	0.000	0.000	0.000	0.000
423	A	434	VAL	0	0.006	0.006	12.661	1.301	1.301	0.000	0.000	0.000	0.000
424	A	435	LEU	0	0.015	0.004	12.695	-1.409	-1.409	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.033	-0.026	13.309	0.638	0.638	0.000	0.000	0.000	0.000
426	A	437	ASN	0	-0.027	-0.028	14.566	-1.009	-1.009	0.000	0.000	0.000	0.000
427	A	438	ILE	0	-0.012	0.020	11.933	0.285	0.285	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LYS)