FMO DATABASE

FMODB ID: N21MQ

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	OptAll
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	-7303336.407287
FMO2-HF: Nuclear repulsion	7144057.545283
FMO2-HF: Total energy	-159278.862005
FMO2-MP2: Total energy	-159739.549808

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.
-166.058	-162.592	16.791	-10.095	-10.16	-0.1

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 : 0.894 / q_NPA : 0.950

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	0.020	0.007	3.881	-2.080	0.093	-0.017	-1.170	-0.985	0.005
4	A	15	PHE	0	-0.011	-0.007	5.531	2.637	2.637	0.000	0.000	0.000	0.000
5	A	16	VAL	0	0.006	0.000	9.916	0.009	0.009	0.000	0.000	0.000	0.000
6	A	17	VAL	0	-0.012	-0.012	13.161	0.597	0.597	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.061	0.018	15.106	0.890	0.890	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.007	-0.013	18.114	-0.702	-0.702	0.000	0.000	0.000	0.000
9	A	20	HIS	0	-0.019	0.008	20.814	0.307	0.307	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.013	0.003	24.043	-0.436	-0.436	0.000	0.000	0.000	0.000
11	A	22	THR	0	0.013	0.008	26.593	0.202	0.202	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.001	-0.001	30.021	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.070	-0.020	27.589	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	25	VAL	0	-0.018	-0.011	33.476	0.285	0.285	0.000	0.000	0.000	0.000
15	A	26	GLY	0	0.112	0.039	36.765	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.799	0.878	39.538	6.903	6.903	0.000	0.000	0.000	0.000
17	A	28	GLY	0	0.012	0.009	42.748	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.024	0.023	39.301	0.137	0.137	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.036	-0.039	41.896	0.062	0.062	0.000	0.000	0.000	0.000
20	A	31	LEU	0	0.008	0.012	38.363	0.091	0.091	0.000	0.000	0.000	0.000
21	A	32	PHE	0	-0.029	0.004	40.813	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	33	ILE	0	-0.042	-0.020	42.333	0.217	0.217	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.802	-0.889	45.301	-6.694	-6.694	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.786	0.883	48.239	6.372	6.372	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.915	0.959	50.842	5.680	5.680	0.000	0.000	0.000	0.000
26	A	37	HIS	0	0.044	-0.004	54.450	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	38	PRO	0	0.000	0.009	52.579	0.076	0.076	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.834	-0.878	53.546	-6.069	-6.069	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.056	0.023	48.290	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.036	0.020	47.044	0.091	0.091	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.824	0.904	48.122	6.440	6.440	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.914	0.961	40.565	7.708	7.708	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.782	-0.885	43.546	-7.015	-7.015	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.042	-0.046	40.689	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.830	0.903	34.023	9.009	9.009	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.014	-0.013	36.372	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	48	LEU	0	0.004	-0.004	30.095	-0.178	-0.178	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.869	-0.949	31.259	-9.487	-9.487	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.841	-0.901	31.537	-8.589	-8.589	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.005	0.014	30.551	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.002	0.008	25.026	-0.389	-0.389	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.041	0.019	26.955	-0.440	-0.440	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.858	-0.895	28.264	-9.650	-9.650	0.000	0.000	0.000	0.000
44	A	55	SER	0	-0.021	-0.026	25.159	-0.161	-0.161	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.013	-0.011	22.885	-0.459	-0.459	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.053	-0.046	23.859	-0.411	-0.411	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.073	0.044	25.932	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.039	-0.019	20.953	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.004	0.007	20.928	-0.485	-0.485	0.000	0.000	0.000	0.000
50	A	61	GLN	0	-0.015	-0.005	22.917	0.058	0.058	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.047	-0.035	23.126	0.231	0.231	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.051	-0.029	18.110	-0.505	-0.505	0.000	0.000	0.000	0.000
53	A	64	GLY	0	-0.011	0.016	19.767	-0.415	-0.415	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.058	-0.039	18.488	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	66	HIS	0	0.036	0.007	22.513	-0.190	-0.190	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.847	-0.908	26.266	-10.342	-10.342	0.000	0.000	0.000	0.000
57	A	68	GLY	0	-0.015	-0.025	26.934	0.162	0.162	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.826	0.906	18.729	13.798	13.798	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.041	0.025	21.458	-0.773	-0.773	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.012	0.008	21.231	-0.499	-0.499	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.019	-0.009	17.164	-0.661	-0.661	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.002	0.022	15.522	-1.342	-1.342	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.752	-0.862	12.497	-22.619	-22.619	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.863	0.926	12.269	23.763	23.763	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.009	0.013	15.096	0.065	0.065	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.033	-0.023	15.016	-0.313	-0.313	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.013	0.011	18.280	0.262	0.262	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.008	0.015	21.655	-0.061	-0.061	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.048	-0.058	22.194	0.586	0.586	0.000	0.000	0.000	0.000
70	A	81	PHE	0	-0.013	0.007	25.905	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.013	-0.006	28.124	0.124	0.124	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.095	0.054	30.499	0.381	0.381	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.858	-0.899	29.718	-10.571	-10.571	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.069	-0.036	33.411	0.269	0.269	0.000	0.000	0.000	0.000
75	A	86	PHE	0	0.005	0.010	34.120	0.333	0.333	0.000	0.000	0.000	0.000
76	A	87	SER	0	0.023	0.019	34.431	0.160	0.160	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.052	-0.007	36.502	0.109	0.109	0.000	0.000	0.000	0.000
78	A	89	GLN	0	-0.017	-0.011	31.433	0.250	0.250	0.000	0.000	0.000	0.000
79	A	90	GLY	0	0.076	0.023	30.016	-0.209	-0.209	0.000	0.000	0.000	0.000
80	A	91	HIS	0	-0.038	-0.028	25.374	-0.184	-0.184	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.064	0.021	25.658	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.000	0.019	22.856	-0.177	-0.177	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.028	-0.005	23.566	-0.210	-0.210	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.037	0.025	25.889	0.245	0.245	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.027	0.025	23.194	0.206	0.206	0.000	0.000	0.000	0.000
86	A	97	VAL	0	-0.045	-0.024	22.800	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	98	GLY	0	0.016	0.011	25.132	0.137	0.137	0.000	0.000	0.000	0.000
88	A	99	SER	0	-0.022	-0.027	26.615	0.403	0.403	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.020	-0.004	24.687	0.034	0.034	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.043	-0.001	28.848	0.181	0.181	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.009	0.012	32.608	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	103	SER	0	0.016	-0.017	34.815	0.207	0.207	0.000	0.000	0.000	0.000
93	A	104	ASN	0	-0.011	0.007	33.495	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.088	0.051	28.979	0.030	0.030	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.039	-0.039	27.985	-0.553	-0.553	0.000	0.000	0.000	0.000
96	A	107	ALA	0	-0.004	-0.001	25.565	0.107	0.107	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.009	-0.019	20.642	-0.692	-0.692	0.000	0.000	0.000	0.000
98	A	109	LEU	0	0.011	-0.004	22.560	-0.455	-0.455	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.045	-0.029	22.741	-0.197	-0.197	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.854	0.956	18.258	15.788	15.788	0.000	0.000	0.000	0.000
101	A	112	PRO	0	-0.012	-0.008	14.605	0.630	0.630	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.039	0.029	17.332	-0.385	-0.385	0.000	0.000	0.000	0.000
103	A	114	VAL	0	-0.044	-0.019	17.272	0.410	0.410	0.000	0.000	0.000	0.000
104	A	115	ARG	1	0.776	0.876	20.338	11.692	11.692	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.022	-0.018	17.830	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.830	-0.928	21.179	-11.421	-11.421	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.029	0.008	22.283	-0.627	-0.627	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.035	0.010	23.983	0.116	0.116	0.000	0.000	0.000	0.000
109	A	120	CYS	0	-0.100	-0.038	26.221	-0.162	-0.162	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.079	0.065	21.931	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.011	-0.014	21.583	-0.757	-0.757	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.049	0.026	20.649	-0.641	-0.641	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.003	-0.007	18.193	-0.681	-0.681	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.047	0.020	16.375	-1.239	-1.239	0.000	0.000	0.000	0.000
115	A	126	ALA	0	-0.005	0.003	15.940	-1.087	-1.087	0.000	0.000	0.000	0.000
116	A	127	VAL	0	0.014	0.005	13.072	-1.077	-1.077	0.000	0.000	0.000	0.000
117	A	128	GLN	0	-0.008	-0.015	11.974	-0.486	-0.486	0.000	0.000	0.000	0.000
118	A	129	SER	0	0.036	0.008	11.015	-2.069	-2.069	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.029	-0.003	11.597	-1.261	-1.261	0.000	0.000	0.000	0.000
120	A	131	TRP	0	0.033	0.007	7.518	-3.193	-3.193	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.834	-0.920	6.532	-30.968	-30.968	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.038	-0.014	6.465	-4.982	-4.982	0.000	0.000	0.000	0.000
123	A	134	LEU	0	-0.055	-0.017	5.788	-2.658	-2.658	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.019	0.016	2.407	-10.777	-8.612	2.201	-1.299	-3.066	-0.007
125	A	136	ALA	0	-0.057	-0.018	1.702	-46.287	-49.957	14.303	-6.136	-4.497	-0.085
126	A	137	GLY	0	0.017	0.008	3.727	-7.437	-7.046	0.003	-0.163	-0.231	-0.001
127	A	138	THR	0	-0.044	-0.032	5.455	5.580	5.580	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.058	-0.028	8.250	4.542	4.542	0.000	0.000	0.000	0.000
129	A	140	GLN	0	0.011	0.002	6.224	-4.268	-4.268	0.000	0.000	0.000	0.000
130	A	141	ILE	0	-0.016	-0.014	9.055	0.245	0.245	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.001	0.002	11.618	0.317	0.317	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.009	-0.002	13.139	0.506	0.506	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.000	0.013	15.558	0.069	0.069	0.000	0.000	0.000	0.000
134	A	145	VAL	0	-0.003	-0.014	17.320	0.478	0.478	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.034	0.032	21.096	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	147	VAL	0	-0.018	-0.028	23.289	0.350	0.350	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.758	-0.856	27.012	-10.920	-10.920	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.052	0.026	30.252	0.123	0.123	0.000	0.000	0.000	0.000
139	A	150	GLN	0	-0.078	-0.068	33.321	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.096	-0.072	36.440	0.258	0.258	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.035	-0.030	38.863	0.212	0.212	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.017	0.003	40.417	0.188	0.188	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.004	0.000	43.036	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.079	0.024	42.615	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.855	0.917	42.723	6.375	6.375	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.015	0.015	41.695	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.055	0.027	39.244	-0.181	-0.181	0.000	0.000	0.000	0.000
148	A	159	GLY	0	-0.008	0.006	38.394	-0.244	-0.244	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.729	-0.834	39.157	-7.974	-7.974	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.025	-0.024	36.389	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.060	0.027	33.297	-0.278	-0.278	0.000	0.000	0.000	0.000
152	A	163	ALA	0	-0.014	-0.007	34.725	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	164	ARG	1	0.785	0.872	32.781	8.494	8.494	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.042	-0.001	30.988	-0.279	-0.279	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.000	0.005	31.802	-0.143	-0.143	0.000	0.000	0.000	0.000
156	A	167	HIS	0	0.028	0.019	34.253	0.062	0.062	0.000	0.000	0.000	0.000
157	A	168	TYR	0	-0.063	-0.079	35.752	0.343	0.343	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.933	0.957	38.050	8.278	8.278	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.801	0.889	36.890	8.649	8.649	0.000	0.000	0.000	0.000
160	A	171	GLN	0	-0.016	0.001	36.333	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.870	0.907	40.566	7.375	7.375	0.000	0.000	0.000	0.000
162	A	173	GLN	0	-0.053	-0.030	42.011	0.177	0.177	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.043	0.004	41.227	0.153	0.153	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.697	-0.868	44.318	-6.709	-6.709	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.807	-0.860	43.692	-6.980	-6.980	0.000	0.000	0.000	0.000
166	A	177	PHE	0	-0.026	-0.010	41.979	-0.211	-0.211	0.000	0.000	0.000	0.000
167	A	178	THR	0	-0.015	-0.022	38.559	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	179	PHE	0	0.028	0.011	32.120	0.033	0.033	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.043	0.009	37.438	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.024	0.005	39.661	0.119	0.119	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.059	-0.015	35.681	0.111	0.111	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.065	0.021	31.972	0.026	0.026	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.030	0.028	38.066	0.080	0.080	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.912	0.958	40.110	7.775	7.775	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.808	0.890	32.555	9.420	9.420	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.019	0.015	39.142	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.821	0.889	41.171	6.658	6.658	0.000	0.000	0.000	0.000
178	A	189	ALA	0	0.014	0.003	40.987	0.113	0.113	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.024	-0.010	36.616	0.066	0.066	0.000	0.000	0.000	0.000
180	A	191	GLN	0	-0.030	-0.019	40.989	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.828	-0.894	44.069	-6.484	-6.484	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.054	-0.019	41.865	0.091	0.091	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.012	0.002	43.202	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	195	HIS	1	0.810	0.918	35.300	8.366	8.366	0.000	0.000	0.000	0.000
185	A	196	PHE	0	0.009	-0.015	36.040	-0.215	-0.215	0.000	0.000	0.000	0.000
186	A	197	THR	0	-0.018	-0.022	41.454	0.127	0.127	0.000	0.000	0.000	0.000
187	A	198	MET	0	0.043	0.021	42.618	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.860	-0.944	43.573	-6.752	-6.752	0.000	0.000	0.000	0.000
189	A	200	ASP	-1	-0.810	-0.884	39.726	-7.449	-7.449	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.001	0.001	39.120	-0.151	-0.151	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.035	0.027	40.137	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	203	TYR	0	0.035	0.004	40.324	0.036	0.036	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.013	0.011	34.971	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.026	0.018	37.292	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	206	ALA	0	-0.012	-0.007	39.457	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.810	0.896	32.291	9.300	9.300	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.016	0.028	35.215	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.037	-0.008	36.174	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.042	-0.013	39.172	0.044	0.044	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.045	-0.029	34.121	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	GLY	0	0.065	0.036	35.578	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	213	ASN	0	-0.094	-0.073	36.544	0.100	0.100	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.888	0.954	35.388	8.170	8.170	0.000	0.000	0.000	0.000
204	A	215	ASN	0	0.019	-0.002	31.425	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	216	PRO	0	0.017	0.011	34.644	0.034	0.034	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.030	-0.016	29.574	0.064	0.064	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.036	-0.002	33.556	-0.116	-0.116	0.000	0.000	0.000	0.000
208	A	219	HIS	0	0.039	0.044	34.869	0.090	0.090	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.094	-0.050	36.924	0.395	0.395	0.000	0.000	0.000	0.000
210	A	221	HIS	0	-0.042	-0.002	37.680	0.272	0.272	0.000	0.000	0.000	0.000
211	A	222	ALA	0	-0.016	-0.004	39.203	0.121	0.121	0.000	0.000	0.000	0.000
212	A	223	ARG	1	0.936	0.963	42.289	7.076	7.076	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.971	1.002	42.579	6.819	6.819	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.025	-0.004	44.788	0.156	0.156	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.037	-0.034	46.545	-0.120	-0.120	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.073	0.036	44.095	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.789	-0.875	46.807	-6.212	-6.212	0.000	0.000	0.000	0.000
218	A	229	PHE	0	-0.014	-0.009	47.286	0.001	0.001	0.000	0.000	0.000	0.000
219	A	230	CYS	0	-0.055	-0.025	43.735	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	231	THR	0	-0.031	-0.030	45.123	-0.132	-0.132	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.035	0.011	47.370	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	233	ALA	0	-0.029	-0.001	50.046	0.020	0.020	0.000	0.000	0.000	0.000
223	A	234	SER	0	0.014	0.002	50.559	0.099	0.099	0.000	0.000	0.000	0.000
224	A	235	ASP	-1	-0.905	-0.950	51.934	-5.814	-5.814	0.000	0.000	0.000	0.000
225	A	236	LYS	1	0.929	0.952	51.477	5.712	5.712	0.000	0.000	0.000	0.000
226	A	237	ASN	0	-0.030	-0.024	46.044	-0.216	-0.216	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.040	0.043	48.632	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	239	ASN	0	0.024	0.010	47.982	-0.228	-0.228	0.000	0.000	0.000	0.000
229	A	240	PHE	0	-0.043	-0.038	42.442	0.067	0.067	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.023	0.009	43.629	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.030	0.003	47.523	0.157	0.157	0.000	0.000	0.000	0.000
232	A	243	ASN	0	-0.024	-0.033	47.314	0.166	0.166	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.815	-0.898	49.330	-6.034	-6.034	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.072	-0.019	48.782	0.039	0.039	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.026	-0.018	45.171	-0.048	-0.048	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.800	0.905	46.836	6.122	6.122	0.000	0.000	0.000	0.000
237	A	248	PRO	0	0.006	0.000	48.368	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	249	PHE	0	0.005	-0.006	44.842	0.023	0.023	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.011	-0.020	40.164	-0.224	-0.224	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.847	0.904	43.184	7.153	7.153	0.000	0.000	0.000	0.000
241	A	252	THR	0	0.022	-0.007	43.162	-0.176	-0.176	0.000	0.000	0.000	0.000
242	A	253	THR	0	0.003	-0.011	42.219	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.814	-0.872	39.901	-7.617	-7.617	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.049	-0.014	38.165	-0.244	-0.244	0.000	0.000	0.000	0.000
245	A	256	SER	0	0.002	-0.016	33.996	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	257	GLN	0	-0.060	-0.020	35.723	0.304	0.304	0.000	0.000	0.000	0.000
247	A	258	VAL	0	-0.014	-0.005	35.193	-0.261	-0.261	0.000	0.000	0.000	0.000
248	A	259	SER	0	-0.008	-0.034	33.381	0.190	0.190	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.731	-0.834	33.741	-8.821	-8.821	0.000	0.000	0.000	0.000
250	A	261	GLY	0	0.005	-0.023	30.930	0.142	0.142	0.000	0.000	0.000	0.000
251	A	262	GLY	0	0.020	0.005	27.140	-0.174	-0.174	0.000	0.000	0.000	0.000
252	A	263	ALA	0	-0.007	0.004	23.414	0.238	0.238	0.000	0.000	0.000	0.000
253	A	264	ALA	0	-0.005	0.003	20.919	-0.442	-0.442	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.003	-0.004	15.671	0.340	0.340	0.000	0.000	0.000	0.000
255	A	266	ILE	0	0.014	0.018	14.530	-0.672	-0.672	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.041	-0.021	10.406	0.024	0.024	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.019	0.004	9.427	0.242	0.242	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.078	0.043	4.443	1.062	1.120	-0.001	-0.022	-0.036	0.000
259	A	270	GLU	-1	-0.762	-0.881	2.946	-40.721	-38.649	0.303	-1.293	-1.082	-0.012
260	A	271	GLU	-1	-0.850	-0.916	4.809	-40.513	-40.236	-0.001	-0.012	-0.263	0.000
261	A	272	GLY	0	-0.002	-0.001	7.730	2.752	2.752	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.043	-0.027	8.933	2.573	2.573	0.000	0.000	0.000	0.000
263	A	274	GLN	0	-0.016	-0.005	10.034	1.055	1.055	0.000	0.000	0.000	0.000
264	A	275	LYS	1	0.763	0.875	11.797	23.008	23.008	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.025	-0.005	13.420	1.299	1.299	0.000	0.000	0.000	0.000
266	A	277	GLY	0	-0.007	0.007	14.703	1.184	1.184	0.000	0.000	0.000	0.000
267	A	278	LEU	0	-0.058	-0.028	13.266	0.811	0.811	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.032	0.007	12.383	-0.669	-0.669	0.000	0.000	0.000	0.000
269	A	280	PRO	0	0.030	-0.004	8.290	0.348	0.348	0.000	0.000	0.000	0.000
270	A	281	ASN	0	0.020	0.009	10.366	-0.628	-0.628	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.809	-0.884	13.815	-13.498	-13.498	0.000	0.000	0.000	0.000
272	A	283	ASN	0	-0.010	-0.015	15.994	0.051	0.051	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.896	0.937	17.147	13.833	13.833	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.035	0.008	11.500	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	286	VAL	0	0.002	0.001	14.196	0.688	0.688	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.801	-0.873	8.301	-26.008	-26.008	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.022	-0.019	9.749	1.560	1.560	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.835	0.898	8.660	18.949	18.949	0.000	0.000	0.000	0.000
279	A	290	SER	0	-0.026	-0.024	8.853	-1.753	-1.753	0.000	0.000	0.000	0.000
280	A	291	LEU	0	-0.016	0.000	10.367	1.323	1.323	0.000	0.000	0.000	0.000
281	A	292	ALA	0	0.001	0.008	11.465	-1.236	-1.236	0.000	0.000	0.000	0.000
282	A	293	SER	0	-0.024	-0.023	14.254	1.271	1.271	0.000	0.000	0.000	0.000
283	A	294	ALA	0	0.007	0.010	16.908	-0.255	-0.255	0.000	0.000	0.000	0.000
284	A	295	ALA	0	0.019	-0.007	20.129	0.272	0.272	0.000	0.000	0.000	0.000
285	A	296	GLY	0	0.047	0.034	23.269	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	297	ASN	0	0.017	0.002	26.796	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	298	LEU	0	0.037	0.017	29.648	0.317	0.317	0.000	0.000	0.000	0.000
288	A	299	TYR	0	0.005	-0.007	31.265	0.422	0.422	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.914	-0.939	33.362	-8.377	-8.377	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.816	-0.899	33.533	-9.049	-9.049	0.000	0.000	0.000	0.000
291	A	302	SER	0	-0.001	0.001	32.897	0.037	0.037	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.034	0.012	34.767	0.163	0.163	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.766	-0.835	34.432	-8.635	-8.635	0.000	0.000	0.000	0.000
294	A	305	LEU	0	0.004	-0.008	34.776	-0.245	-0.245	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.053	-0.036	36.021	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	307	ARG	1	0.874	0.925	30.809	8.990	8.990	0.000	0.000	0.000	0.000
297	A	308	MET	0	-0.014	0.018	28.205	0.160	0.160	0.000	0.000	0.000	0.000
298	A	309	THR	0	0.054	0.017	26.957	-0.285	-0.285	0.000	0.000	0.000	0.000
299	A	310	THR	0	-0.058	-0.030	23.028	-0.461	-0.461	0.000	0.000	0.000	0.000
300	A	311	SER	0	-0.002	-0.033	22.616	-0.737	-0.737	0.000	0.000	0.000	0.000
301	A	312	MET	0	-0.041	-0.001	22.627	-0.335	-0.335	0.000	0.000	0.000	0.000
302	A	313	VAL	0	-0.006	0.005	19.994	-0.430	-0.430	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.012	0.022	18.302	-0.732	-0.732	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.049	0.015	17.785	-0.798	-0.798	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.930	0.953	18.811	12.148	12.148	0.000	0.000	0.000	0.000
306	A	317	THR	0	-0.002	0.005	14.408	-0.346	-0.346	0.000	0.000	0.000	0.000
307	A	318	ALA	0	0.050	0.018	13.948	-0.915	-0.915	0.000	0.000	0.000	0.000
308	A	319	LEU	0	-0.025	-0.003	14.167	-0.705	-0.705	0.000	0.000	0.000	0.000
309	A	320	SER	0	-0.030	-0.031	16.122	0.174	0.174	0.000	0.000	0.000	0.000
310	A	321	MET	0	-0.081	-0.035	9.344	0.155	0.155	0.000	0.000	0.000	0.000
311	A	322	ALA	0	-0.017	0.007	11.202	-1.169	-1.169	0.000	0.000	0.000	0.000
312	A	323	GLY	0	-0.015	0.007	12.893	0.336	0.336	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.077	-0.039	15.509	0.758	0.758	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.860	0.917	18.254	11.148	11.148	0.000	0.000	0.000	0.000
315	A	326	PRO	0	0.009	-0.007	21.856	-0.231	-0.231	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.799	-0.898	23.512	-10.935	-10.935	0.000	0.000	0.000	0.000
317	A	328	GLN	0	-0.024	-0.004	18.490	0.422	0.422	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.073	-0.015	20.556	-0.326	-0.326	0.000	0.000	0.000	0.000
319	A	330	GLN	0	0.045	0.010	22.340	0.197	0.197	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.017	0.010	22.784	0.408	0.408	0.000	0.000	0.000	0.000
321	A	332	ALA	0	0.017	0.001	22.766	-0.657	-0.657	0.000	0.000	0.000	0.000
322	A	333	GLU	-1	-0.776	-0.889	23.180	-10.923	-10.923	0.000	0.000	0.000	0.000
323	A	334	VAL	0	-0.030	-0.029	23.528	-0.541	-0.541	0.000	0.000	0.000	0.000
324	A	335	HIS	0	0.035	0.018	25.345	0.565	0.565	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.782	-0.869	27.462	-9.706	-9.706	0.000	0.000	0.000	0.000
326	A	337	CYS	0	-0.009	-0.017	30.421	0.322	0.322	0.000	0.000	0.000	0.000
327	A	338	PHE	0	-0.012	0.003	32.321	0.321	0.321	0.000	0.000	0.000	0.000
328	A	339	THR	0	-0.010	-0.017	34.242	-0.281	-0.281	0.000	0.000	0.000	0.000
329	A	340	ILE	0	0.002	-0.007	35.587	-0.136	-0.136	0.000	0.000	0.000	0.000
330	A	341	ALA	0	0.001	0.010	31.215	-0.089	-0.089	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.727	-0.823	30.529	-9.788	-9.788	0.000	0.000	0.000	0.000
332	A	343	LEU	0	-0.029	-0.007	31.454	-0.161	-0.161	0.000	0.000	0.000	0.000
333	A	344	LEU	0	0.001	-0.014	31.670	-0.088	-0.088	0.000	0.000	0.000	0.000
334	A	345	MET	0	-0.059	-0.022	25.582	-0.360	-0.360	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.060	-0.074	27.552	-0.211	-0.211	0.000	0.000	0.000	0.000
336	A	347	GLU	-1	-0.748	-0.863	29.328	-8.884	-8.884	0.000	0.000	0.000	0.000
337	A	348	ALA	0	-0.062	-0.027	26.174	-0.151	-0.151	0.000	0.000	0.000	0.000
338	A	349	LEU	0	0.018	0.007	21.858	-0.559	-0.559	0.000	0.000	0.000	0.000
339	A	350	GLY	0	-0.015	-0.013	24.503	0.361	0.361	0.000	0.000	0.000	0.000
340	A	351	ILE	0	-0.035	-0.017	25.568	0.067	0.067	0.000	0.000	0.000	0.000
341	A	352	ALA	0	-0.033	-0.025	28.102	0.340	0.340	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.886	-0.939	30.887	-9.815	-9.815	0.000	0.000	0.000	0.000
343	A	354	TYR	0	-0.060	-0.056	33.038	0.206	0.206	0.000	0.000	0.000	0.000
344	A	355	GLY	0	-0.018	-0.005	34.605	0.220	0.220	0.000	0.000	0.000	0.000
345	A	356	GLY	0	-0.007	-0.002	36.041	0.222	0.222	0.000	0.000	0.000	0.000
346	A	357	ALA	0	-0.023	-0.015	34.504	0.002	0.002	0.000	0.000	0.000	0.000
347	A	358	GLY	0	0.030	0.002	35.532	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	359	ALA	0	-0.020	-0.008	37.603	0.121	0.121	0.000	0.000	0.000	0.000
349	A	360	LEU	0	0.013	-0.007	32.303	0.084	0.084	0.000	0.000	0.000	0.000
350	A	361	ILE	0	-0.019	0.005	35.669	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	362	ARG	1	0.837	0.927	37.052	7.264	7.264	0.000	0.000	0.000	0.000
352	A	363	SER	0	-0.066	-0.025	37.614	0.121	0.121	0.000	0.000	0.000	0.000
353	A	364	GLY	0	0.011	0.015	37.771	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	365	ALA	0	-0.025	-0.013	33.498	-0.143	-0.143	0.000	0.000	0.000	0.000
355	A	366	THR	0	0.012	0.006	31.047	-0.138	-0.138	0.000	0.000	0.000	0.000
356	A	367	ALA	0	0.011	0.007	32.301	-0.157	-0.157	0.000	0.000	0.000	0.000
357	A	368	LEU	0	-0.007	-0.006	31.524	-0.165	-0.165	0.000	0.000	0.000	0.000
358	A	369	ASP	-1	-0.932	-0.964	32.852	-8.310	-8.310	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.022	0.008	34.153	0.155	0.155	0.000	0.000	0.000	0.000
360	A	371	ARG	1	0.913	0.936	29.157	9.441	9.441	0.000	0.000	0.000	0.000
361	A	372	ILE	0	-0.046	-0.015	25.499	-0.282	-0.282	0.000	0.000	0.000	0.000
362	A	373	PRO	0	-0.005	0.023	28.409	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	374	VAL	0	0.022	-0.005	27.470	-0.487	-0.487	0.000	0.000	0.000	0.000
364	A	375	ASN	0	-0.045	-0.024	27.796	0.002	0.002	0.000	0.000	0.000	0.000
365	A	376	THR	0	0.054	0.030	28.974	0.177	0.177	0.000	0.000	0.000	0.000
366	A	377	GLY	0	0.067	0.043	29.786	0.248	0.248	0.000	0.000	0.000	0.000
367	A	378	GLY	0	-0.014	-0.014	31.189	0.191	0.191	0.000	0.000	0.000	0.000
368	A	379	GLY	0	0.007	0.007	30.144	0.168	0.168	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.005	-0.016	27.957	0.091	0.091	0.000	0.000	0.000	0.000
370	A	381	LEU	0	-0.035	-0.018	31.962	0.291	0.291	0.000	0.000	0.000	0.000
371	A	382	SER	0	-0.039	-0.010	34.663	0.281	0.281	0.000	0.000	0.000	0.000
372	A	383	PHE	0	-0.002	0.000	28.875	0.100	0.100	0.000	0.000	0.000	0.000
373	A	384	GLY	0	0.022	0.006	32.690	0.131	0.131	0.000	0.000	0.000	0.000
374	A	385	HIS	0	0.041	0.015	28.297	-0.483	-0.483	0.000	0.000	0.000	0.000
375	A	386	PRO	0	-0.014	0.016	29.623	0.179	0.179	0.000	0.000	0.000	0.000
376	A	387	VAL	0	-0.057	-0.021	27.727	-0.434	-0.434	0.000	0.000	0.000	0.000
377	A	388	GLY	0	0.020	0.001	25.106	-0.399	-0.399	0.000	0.000	0.000	0.000
378	A	389	ALA	0	-0.048	-0.005	24.044	-0.626	-0.626	0.000	0.000	0.000	0.000
379	A	390	THR	0	0.020	-0.018	24.251	-0.395	-0.395	0.000	0.000	0.000	0.000
380	A	391	GLY	0	-0.015	-0.009	22.004	-0.139	-0.139	0.000	0.000	0.000	0.000
381	A	392	VAL	0	-0.030	-0.010	19.161	-0.702	-0.702	0.000	0.000	0.000	0.000
382	A	393	LYS	1	0.824	0.913	20.804	10.926	10.926	0.000	0.000	0.000	0.000
383	A	394	GLN	0	-0.004	-0.004	21.322	-0.529	-0.529	0.000	0.000	0.000	0.000
384	A	395	VAL	0	0.003	-0.001	15.993	-0.033	-0.033	0.000	0.000	0.000	0.000
385	A	396	LEU	0	0.005	0.007	19.064	-0.078	-0.078	0.000	0.000	0.000	0.000
386	A	397	GLU	-1	-0.785	-0.861	21.084	-10.610	-10.610	0.000	0.000	0.000	0.000
387	A	398	VAL	0	-0.012	-0.001	19.405	0.295	0.295	0.000	0.000	0.000	0.000
388	A	399	TYR	0	0.004	-0.008	17.231	0.398	0.398	0.000	0.000	0.000	0.000
389	A	400	ARG	1	0.843	0.890	20.189	11.189	11.189	0.000	0.000	0.000	0.000
390	A	401	GLN	0	0.043	0.008	23.809	0.347	0.347	0.000	0.000	0.000	0.000
391	A	402	MET	0	-0.079	-0.024	18.019	0.016	0.016	0.000	0.000	0.000	0.000
392	A	403	LYS	1	0.806	0.912	17.341	14.598	14.598	0.000	0.000	0.000	0.000
393	A	404	GLY	0	-0.001	0.017	23.055	0.285	0.285	0.000	0.000	0.000	0.000
394	A	405	GLN	0	-0.047	-0.033	24.746	0.509	0.509	0.000	0.000	0.000	0.000
395	A	406	CYS	0	-0.050	-0.015	27.454	0.004	0.004	0.000	0.000	0.000	0.000
396	A	407	GLY	0	0.035	0.032	29.516	0.240	0.240	0.000	0.000	0.000	0.000
397	A	408	GLU	-1	-0.907	-0.953	32.864	-8.072	-8.072	0.000	0.000	0.000	0.000
398	A	409	TYR	0	-0.092	-0.079	28.897	0.207	0.207	0.000	0.000	0.000	0.000
399	A	410	GLN	0	-0.046	-0.018	26.841	-0.440	-0.440	0.000	0.000	0.000	0.000
400	A	411	MET	0	-0.019	-0.010	26.748	0.161	0.161	0.000	0.000	0.000	0.000
401	A	412	LYS	1	0.952	0.966	29.842	8.327	8.327	0.000	0.000	0.000	0.000
402	A	413	ASN	0	-0.034	-0.013	29.381	0.303	0.303	0.000	0.000	0.000	0.000
403	A	414	ILE	0	0.049	0.028	23.750	-0.101	-0.101	0.000	0.000	0.000	0.000
404	A	415	PRO	0	-0.002	0.013	22.577	-0.047	-0.047	0.000	0.000	0.000	0.000
405	A	416	GLY	0	0.051	0.016	20.422	-0.254	-0.254	0.000	0.000	0.000	0.000
406	A	417	ILE	0	-0.021	-0.016	16.668	-0.898	-0.898	0.000	0.000	0.000	0.000
407	A	418	GLY	0	0.032	0.013	18.260	0.879	0.879	0.000	0.000	0.000	0.000
408	A	419	ALA	0	-0.018	-0.003	17.847	-0.935	-0.935	0.000	0.000	0.000	0.000
409	A	420	THR	0	0.005	0.006	17.985	0.469	0.469	0.000	0.000	0.000	0.000
410	A	421	LEU	0	0.005	0.015	19.599	-0.479	-0.479	0.000	0.000	0.000	0.000
411	A	422	ASN	0	-0.004	-0.003	20.605	1.201	1.201	0.000	0.000	0.000	0.000
412	A	423	MET	0	0.023	0.011	22.524	-0.275	-0.275	0.000	0.000	0.000	0.000
413	A	424	GLY	0	0.005	0.001	25.283	0.155	0.155	0.000	0.000	0.000	0.000
414	A	425	GLY	0	0.023	0.004	26.553	0.019	0.019	0.000	0.000	0.000	0.000
415	A	426	ASP	-1	-0.844	-0.917	30.047	-9.338	-9.338	0.000	0.000	0.000	0.000
416	A	427	ASP	-1	-0.703	-0.860	27.028	-11.391	-11.391	0.000	0.000	0.000	0.000
417	A	428	LYS	1	0.829	0.935	27.478	9.532	9.532	0.000	0.000	0.000	0.000
418	A	429	THR	0	-0.022	-0.014	21.871	-0.405	-0.405	0.000	0.000	0.000	0.000
419	A	430	ALA	0	-0.013	0.014	22.091	0.479	0.479	0.000	0.000	0.000	0.000
420	A	431	VAL	0	-0.008	0.001	16.376	-0.601	-0.601	0.000	0.000	0.000	0.000
421	A	432	SER	0	-0.042	-0.026	16.926	0.848	0.848	0.000	0.000	0.000	0.000
422	A	433	MET	0	0.002	-0.003	14.131	-1.393	-1.393	0.000	0.000	0.000	0.000
423	A	434	VAL	0	0.018	0.014	13.494	1.286	1.286	0.000	0.000	0.000	0.000
424	A	435	LEU	0	0.007	0.002	13.009	-1.514	-1.514	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.032	-0.021	13.258	0.642	0.642	0.000	0.000	0.000	0.000
426	A	437	ASN	0	0.011	-0.004	14.589	-1.049	-1.049	0.000	0.000	0.000	0.000
427	A	438	ILE	0	-0.036	0.000	11.706	0.374	0.374	0.000	0.000	0.000	0.000

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