FMO DATABASE

FMODB ID: GYNK1

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	427
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7302253.145539
FMO2-HF: Nuclear repulsion	7142981.165294
FMO2-HF: Total energy	-159271.980245
FMO2-MP2: Total energy	-159733.689361

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.
-163.386	-161.087	19.282	-10.648	-10.935	-0.104

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 : 0.873 / q_NPA : 0.930

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	0.049	0.039	3.845	-1.213	0.924	-0.027	-1.138	-0.972	0.002
4	A	15	PHE	0	0.019	0.008	6.443	2.504	2.504	0.000	0.000	0.000	0.000
5	A	16	VAL	0	-0.030	-0.020	9.869	-0.181	-0.181	0.000	0.000	0.000	0.000
6	A	17	VAL	0	-0.008	0.001	13.027	0.566	0.566	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.046	0.015	15.234	0.816	0.816	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.013	-0.011	18.115	-0.697	-0.697	0.000	0.000	0.000	0.000
9	A	20	HIS	0	-0.023	-0.002	20.775	0.266	0.266	0.000	0.000	0.000	0.000
10	A	21	ILE	0	0.013	0.016	24.242	-0.318	-0.318	0.000	0.000	0.000	0.000
11	A	22	THR	0	-0.005	0.001	26.238	0.224	0.224	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.032	-0.021	29.541	-0.116	-0.116	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.053	-0.004	27.267	-0.146	-0.146	0.000	0.000	0.000	0.000
14	A	25	VAL	0	0.024	0.006	33.172	0.276	0.276	0.000	0.000	0.000	0.000
15	A	26	GLY	0	0.086	0.040	36.217	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.923	0.964	38.901	7.003	7.003	0.000	0.000	0.000	0.000
17	A	28	GLY	0	0.030	0.023	42.119	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	29	SER	0	0.036	0.022	38.942	0.039	0.039	0.000	0.000	0.000	0.000
19	A	30	PRO	0	-0.008	-0.008	41.551	0.055	0.055	0.000	0.000	0.000	0.000
20	A	31	LEU	0	0.024	0.001	38.174	0.097	0.097	0.000	0.000	0.000	0.000
21	A	32	PHE	0	-0.062	-0.019	40.536	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	33	ILE	0	-0.054	0.015	42.323	0.217	0.217	0.000	0.000	0.000	0.000
23	A	34	ASP	-1	-0.888	-0.949	45.011	-6.820	-6.820	0.000	0.000	0.000	0.000
24	A	35	LYS	1	0.773	0.855	47.988	6.339	6.339	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.960	0.974	50.688	5.713	5.713	0.000	0.000	0.000	0.000
26	A	37	HIS	0	0.031	-0.010	54.266	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.002	0.007	52.759	0.080	0.080	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.810	-0.863	53.344	-6.053	-6.053	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.108	0.056	48.133	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	41	GLY	0	-0.034	-0.013	48.162	0.098	0.098	0.000	0.000	0.000	0.000
31	A	42	LYS	1	0.862	0.894	48.813	6.358	6.358	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.938	0.966	41.569	7.410	7.410	0.000	0.000	0.000	0.000
33	A	44	GLU	-1	-0.862	-0.936	43.052	-6.933	-6.933	0.000	0.000	0.000	0.000
34	A	45	ASN	0	-0.049	-0.033	39.833	-0.207	-0.207	0.000	0.000	0.000	0.000
35	A	46	LYS	1	0.932	0.980	33.763	8.916	8.916	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.034	0.026	35.658	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	48	LEU	0	0.043	0.006	29.985	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	49	GLU	-1	-0.839	-0.933	30.816	-9.598	-9.598	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.859	-0.921	31.205	-8.643	-8.643	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.052	-0.011	30.518	-0.167	-0.167	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.019	0.022	24.946	-0.409	-0.409	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.067	0.010	26.936	-0.411	-0.411	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.948	-0.958	28.069	-9.701	-9.701	0.000	0.000	0.000	0.000
44	A	55	SER	0	-0.022	-0.063	25.350	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	56	ILE	0	-0.036	-0.010	23.032	-0.525	-0.525	0.000	0.000	0.000	0.000
46	A	57	ASN	0	-0.024	-0.050	23.917	-0.413	-0.413	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.023	0.019	25.973	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	59	ALA	0	-0.029	-0.005	20.879	-0.130	-0.130	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.003	0.055	21.436	-0.517	-0.517	0.000	0.000	0.000	0.000
50	A	61	GLN	0	0.082	0.046	23.003	-0.243	-0.243	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.051	-0.006	22.509	0.150	0.150	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.033	-0.092	18.301	-0.311	-0.311	0.000	0.000	0.000	0.000
53	A	64	GLY	0	-0.052	0.001	20.370	-0.269	-0.269	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.106	-0.073	18.597	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	66	HIS	0	0.015	-0.027	22.784	-0.200	-0.200	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.887	-0.906	26.219	-9.981	-9.981	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.028	-0.011	27.683	0.060	0.060	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.848	0.935	19.009	13.392	13.392	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.043	0.031	22.138	-0.781	-0.781	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.026	0.002	21.612	0.104	0.104	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.095	-0.041	17.351	-0.435	-0.435	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.010	0.017	15.675	-0.974	-0.974	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.735	-0.872	12.468	-22.699	-22.699	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.854	0.908	11.584	24.980	24.980	0.000	0.000	0.000	0.000
65	A	76	LEU	0	-0.006	0.000	15.373	0.200	0.200	0.000	0.000	0.000	0.000
66	A	77	VAL	0	-0.017	0.001	14.577	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.010	0.008	17.910	0.303	0.303	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.027	0.011	20.956	-0.355	-0.355	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.039	-0.022	22.014	0.616	0.616	0.000	0.000	0.000	0.000
70	A	81	PHE	0	-0.012	0.000	25.378	-0.220	-0.220	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.011	-0.017	27.814	0.087	0.087	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.093	0.052	30.029	0.359	0.359	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.969	-0.995	30.177	-10.276	-10.276	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.079	-0.036	33.199	0.310	0.310	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.004	0.007	33.961	0.340	0.340	0.000	0.000	0.000	0.000
76	A	87	SER	0	0.041	0.044	34.425	0.185	0.185	0.000	0.000	0.000	0.000
77	A	88	SER	0	-0.056	-0.002	36.337	0.104	0.104	0.000	0.000	0.000	0.000
78	A	89	GLN	0	0.015	0.004	31.746	0.208	0.208	0.000	0.000	0.000	0.000
79	A	90	GLY	0	0.043	0.025	29.606	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	91	HIS	0	-0.027	-0.028	26.516	-0.217	-0.217	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.049	0.005	25.888	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.008	0.016	23.018	-0.200	-0.200	0.000	0.000	0.000	0.000
83	A	94	PRO	0	0.019	-0.004	23.633	-0.334	-0.334	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.020	0.009	25.766	0.259	0.259	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.034	0.025	23.121	0.205	0.205	0.000	0.000	0.000	0.000
86	A	97	VAL	0	-0.024	-0.018	23.317	0.118	0.118	0.000	0.000	0.000	0.000
87	A	98	GLY	0	-0.009	0.005	25.604	0.114	0.114	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.001	0.012	26.934	0.426	0.426	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.028	-0.006	25.320	0.125	0.125	0.000	0.000	0.000	0.000
90	A	101	SER	0	-0.079	-0.012	29.307	0.391	0.391	0.000	0.000	0.000	0.000
91	A	102	GLY	0	0.040	-0.001	32.454	-0.135	-0.135	0.000	0.000	0.000	0.000
92	A	103	SER	0	0.011	-0.015	34.750	0.238	0.238	0.000	0.000	0.000	0.000
93	A	104	ASN	0	0.021	0.021	33.623	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.034	0.050	29.586	0.026	0.026	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.022	-0.044	28.455	-0.566	-0.566	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.002	-0.006	26.598	0.135	0.135	0.000	0.000	0.000	0.000
97	A	108	PHE	0	0.033	0.015	19.988	-0.655	-0.655	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.037	-0.030	22.716	-0.542	-0.542	0.000	0.000	0.000	0.000
99	A	110	ASN	0	-0.046	-0.023	22.916	-0.159	-0.159	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.892	0.965	18.526	15.836	15.836	0.000	0.000	0.000	0.000
101	A	112	PRO	0	-0.017	-0.007	14.671	0.616	0.616	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.042	0.025	17.456	-0.271	-0.271	0.000	0.000	0.000	0.000
103	A	114	VAL	0	-0.023	-0.008	17.102	0.328	0.328	0.000	0.000	0.000	0.000
104	A	115	ARG	1	0.883	0.970	20.279	11.866	11.866	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.022	-0.014	17.561	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.900	-0.965	20.929	-11.625	-11.625	0.000	0.000	0.000	0.000
107	A	118	GLY	0	0.090	0.038	22.559	-0.396	-0.396	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.027	0.000	23.486	0.106	0.106	0.000	0.000	0.000	0.000
109	A	120	CYS	0	-0.104	-0.018	25.842	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.054	0.024	21.299	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.016	-0.051	20.765	-0.790	-0.790	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.047	0.033	20.226	-0.597	-0.597	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.014	-0.005	17.632	-0.647	-0.647	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.007	0.004	15.953	-1.286	-1.286	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.002	-0.008	15.394	-1.176	-1.176	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.001	-0.005	12.382	-1.028	-1.028	0.000	0.000	0.000	0.000
117	A	128	GLN	0	0.028	-0.001	11.463	-2.326	-2.326	0.000	0.000	0.000	0.000
118	A	129	SER	0	0.083	0.042	10.567	-1.692	-1.692	0.000	0.000	0.000	0.000
119	A	130	ALA	0	-0.020	-0.005	10.553	-2.091	-2.091	0.000	0.000	0.000	0.000
120	A	131	TRP	0	0.002	0.002	6.118	-2.760	-2.760	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.878	-0.954	6.291	-33.542	-33.542	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.033	-0.010	6.171	-4.835	-4.835	0.000	0.000	0.000	0.000
123	A	134	LEU	0	-0.029	-0.007	5.850	-3.048	-3.048	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.004	0.020	1.977	-7.977	-8.436	6.245	-1.820	-3.967	-0.008
125	A	136	ALA	0	-0.042	-0.003	1.707	-48.255	-50.613	12.808	-6.236	-4.215	-0.084
126	A	137	GLY	0	-0.006	-0.004	4.129	-4.186	-4.037	-0.001	-0.028	-0.120	0.000
127	A	138	THR	0	-0.061	-0.044	6.230	5.283	5.283	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.052	-0.045	8.563	3.829	3.829	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.028	0.012	7.262	-4.856	-4.856	0.000	0.000	0.000	0.000
130	A	141	ILE	0	-0.019	-0.008	9.226	0.818	0.818	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.015	-0.002	11.774	0.527	0.527	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.012	0.006	13.309	0.418	0.418	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.001	0.007	15.282	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	145	VAL	0	0.001	-0.008	17.109	0.503	0.503	0.000	0.000	0.000	0.000
135	A	146	GLY	0	0.024	0.026	20.844	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	147	VAL	0	-0.008	-0.024	23.049	0.336	0.336	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.773	-0.884	26.764	-11.051	-11.051	0.000	0.000	0.000	0.000
138	A	149	VAL	0	0.057	0.046	29.891	0.169	0.169	0.000	0.000	0.000	0.000
139	A	150	GLN	0	-0.053	-0.047	33.019	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	151	THR	0	-0.129	-0.124	35.845	0.231	0.231	0.000	0.000	0.000	0.000
141	A	152	THR	0	-0.026	-0.052	38.553	0.179	0.179	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.029	0.004	39.993	0.216	0.216	0.000	0.000	0.000	0.000
143	A	154	SER	0	0.002	0.002	42.515	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.117	0.052	42.065	-0.159	-0.159	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.967	0.988	42.306	6.294	6.294	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.020	0.006	41.504	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.034	-0.003	39.111	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	159	GLY	0	-0.020	-0.005	38.037	-0.252	-0.252	0.000	0.000	0.000	0.000
149	A	160	ASP	-1	-0.769	-0.885	38.931	-8.013	-8.013	0.000	0.000	0.000	0.000
150	A	161	TYR	0	-0.023	-0.023	35.953	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.058	0.032	32.937	-0.270	-0.270	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.009	-0.005	34.112	-0.243	-0.243	0.000	0.000	0.000	0.000
153	A	164	ARG	1	0.815	0.923	32.348	8.590	8.590	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.007	0.017	30.410	-0.295	-0.295	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.058	-0.024	31.003	-0.187	-0.187	0.000	0.000	0.000	0.000
156	A	167	HIS	0	0.062	0.033	33.351	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	168	TYR	0	-0.057	-0.060	34.914	0.330	0.330	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.934	0.955	37.417	8.388	8.388	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.748	0.886	35.219	8.966	8.966	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.040	0.009	35.806	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.832	0.914	40.078	7.528	7.528	0.000	0.000	0.000	0.000
162	A	173	GLN	0	-0.039	-0.036	41.350	0.071	0.071	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.070	-0.008	40.787	0.137	0.137	0.000	0.000	0.000	0.000
164	A	175	ASP	-1	-0.748	-0.900	43.517	-6.746	-6.746	0.000	0.000	0.000	0.000
165	A	176	ASP	-1	-0.924	-0.958	43.244	-7.060	-7.060	0.000	0.000	0.000	0.000
166	A	177	PHE	0	-0.057	-0.013	41.487	-0.174	-0.174	0.000	0.000	0.000	0.000
167	A	178	THR	0	-0.007	-0.022	38.352	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	179	PHE	0	0.022	0.002	31.499	0.033	0.033	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.053	0.018	37.054	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.014	0.009	39.212	0.099	0.099	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.030	-0.005	34.990	0.128	0.128	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.046	0.021	31.537	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.055	0.044	37.540	0.082	0.082	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.930	0.961	39.932	7.832	7.832	0.000	0.000	0.000	0.000
175	A	186	ARG	1	0.858	0.923	32.019	9.542	9.542	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.082	-0.014	38.204	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.915	0.939	40.101	6.764	6.764	0.000	0.000	0.000	0.000
178	A	189	ALA	0	-0.012	0.001	40.476	0.118	0.118	0.000	0.000	0.000	0.000
179	A	190	ILE	0	0.003	0.015	36.015	0.079	0.079	0.000	0.000	0.000	0.000
180	A	191	GLN	0	0.063	0.002	40.223	-0.116	-0.116	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.974	-0.973	43.017	-6.507	-6.507	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.063	-0.012	41.019	0.079	0.079	0.000	0.000	0.000	0.000
183	A	194	GLY	0	-0.019	-0.004	42.693	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	195	HIS	1	0.789	0.928	34.734	8.390	8.390	0.000	0.000	0.000	0.000
185	A	196	PHE	0	0.040	-0.006	35.366	-0.180	-0.180	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.030	0.019	40.358	0.096	0.096	0.000	0.000	0.000	0.000
187	A	198	MET	0	0.033	0.012	41.467	-0.134	-0.134	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.876	-0.955	42.931	-6.618	-6.618	0.000	0.000	0.000	0.000
189	A	200	ASP	-1	-0.773	-0.886	38.904	-7.565	-7.565	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.054	-0.021	38.711	-0.150	-0.150	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.010	0.022	39.792	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	203	TYR	0	-0.006	-0.003	39.336	0.056	0.056	0.000	0.000	0.000	0.000
193	A	204	VAL	0	-0.002	0.007	34.698	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	205	ALA	0	-0.001	0.005	36.727	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.012	-0.006	38.649	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.907	0.974	32.164	9.164	9.164	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.024	0.037	33.623	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.043	0.012	35.327	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.018	-0.006	38.296	0.045	0.045	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.070	-0.057	33.723	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	212	GLY	0	0.064	0.045	34.897	-0.105	-0.105	0.000	0.000	0.000	0.000
202	A	213	ASN	0	-0.101	-0.079	35.903	0.093	0.093	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.873	0.934	35.325	8.094	8.094	0.000	0.000	0.000	0.000
204	A	215	ASN	0	0.017	0.012	31.052	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	216	PRO	0	0.010	0.010	34.020	0.069	0.069	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.043	-0.029	29.470	0.065	0.065	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.027	-0.008	33.434	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	219	HIS	0	0.030	0.084	34.459	0.008	0.008	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.118	-0.063	36.380	0.422	0.422	0.000	0.000	0.000	0.000
210	A	221	HIS	0	-0.014	0.028	37.150	0.233	0.233	0.000	0.000	0.000	0.000
211	A	222	ALA	0	-0.019	0.003	38.774	0.144	0.144	0.000	0.000	0.000	0.000
212	A	223	ARG	1	0.915	0.940	41.939	7.108	7.108	0.000	0.000	0.000	0.000
213	A	224	LYS	1	1.022	1.032	42.113	6.666	6.666	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.033	-0.023	44.108	0.172	0.172	0.000	0.000	0.000	0.000
215	A	226	THR	0	0.033	0.028	45.742	-0.156	-0.156	0.000	0.000	0.000	0.000
216	A	227	LEU	0	0.161	0.070	43.639	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	228	ASP	-1	-0.837	-0.881	46.083	-6.153	-6.153	0.000	0.000	0.000	0.000
218	A	229	PHE	0	-0.096	-0.054	46.678	0.038	0.038	0.000	0.000	0.000	0.000
219	A	230	CYS	0	-0.069	-0.048	43.054	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	231	THR	0	-0.019	-0.055	44.504	-0.119	-0.119	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.007	-0.015	46.558	-0.154	-0.154	0.000	0.000	0.000	0.000
222	A	233	ALA	0	-0.012	0.033	48.966	0.033	0.033	0.000	0.000	0.000	0.000
223	A	234	SER	0	-0.056	-0.041	49.712	0.053	0.053	0.000	0.000	0.000	0.000
224	A	235	ASP	-1	-0.919	-0.952	51.851	-5.741	-5.741	0.000	0.000	0.000	0.000
225	A	236	LYS	1	0.943	0.958	50.526	5.835	5.835	0.000	0.000	0.000	0.000
226	A	237	ASN	0	0.004	0.004	45.354	-0.249	-0.249	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.021	0.019	47.670	0.014	0.014	0.000	0.000	0.000	0.000
228	A	239	ASN	0	0.015	0.007	47.341	-0.238	-0.238	0.000	0.000	0.000	0.000
229	A	240	PHE	0	-0.024	-0.031	42.073	0.107	0.107	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.051	-0.014	43.217	0.023	0.023	0.000	0.000	0.000	0.000
231	A	242	GLY	0	0.058	0.025	46.997	0.139	0.139	0.000	0.000	0.000	0.000
232	A	243	ASN	0	0.091	0.072	46.784	0.089	0.089	0.000	0.000	0.000	0.000
233	A	244	GLU	-1	-0.878	-0.941	48.693	-6.113	-6.113	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.104	-0.054	47.890	0.053	0.053	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.014	-0.051	44.339	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.905	0.973	45.579	6.039	6.039	0.000	0.000	0.000	0.000
237	A	248	PRO	0	0.006	0.001	47.141	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	249	PHE	0	-0.038	-0.011	43.765	0.009	0.009	0.000	0.000	0.000	0.000
239	A	250	LEU	0	0.022	-0.008	39.636	-0.225	-0.225	0.000	0.000	0.000	0.000
240	A	251	ARG	1	0.864	0.926	41.757	7.337	7.337	0.000	0.000	0.000	0.000
241	A	252	THR	0	0.001	-0.027	42.277	-0.165	-0.165	0.000	0.000	0.000	0.000
242	A	253	THR	0	0.001	0.011	41.044	-0.093	-0.093	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.807	-0.871	38.627	-7.748	-7.748	0.000	0.000	0.000	0.000
244	A	255	CYS	0	-0.068	0.000	37.147	-0.207	-0.207	0.000	0.000	0.000	0.000
245	A	256	SER	0	-0.021	-0.053	33.482	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	257	GLN	0	-0.067	-0.008	34.628	0.303	0.303	0.000	0.000	0.000	0.000
247	A	258	VAL	0	-0.022	-0.015	34.556	-0.229	-0.229	0.000	0.000	0.000	0.000
248	A	259	SER	0	-0.027	-0.078	32.704	0.163	0.163	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.745	-0.801	32.928	-8.913	-8.913	0.000	0.000	0.000	0.000
250	A	261	GLY	0	0.013	-0.015	30.558	0.141	0.141	0.000	0.000	0.000	0.000
251	A	262	GLY	0	0.027	0.005	26.692	-0.203	-0.203	0.000	0.000	0.000	0.000
252	A	263	ALA	0	-0.019	-0.014	22.830	0.224	0.224	0.000	0.000	0.000	0.000
253	A	264	ALA	0	-0.005	0.014	20.699	-0.421	-0.421	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.002	-0.013	15.286	0.269	0.269	0.000	0.000	0.000	0.000
255	A	266	ILE	0	0.016	0.016	14.998	-0.669	-0.669	0.000	0.000	0.000	0.000
256	A	267	LEU	0	-0.049	-0.031	10.393	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.030	-0.001	9.883	0.140	0.140	0.000	0.000	0.000	0.000
258	A	269	SER	0	0.068	0.047	4.900	1.427	1.427	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.798	-0.927	2.917	-39.677	-37.031	0.258	-1.421	-1.483	-0.014
260	A	271	GLU	-1	-0.890	-0.925	5.102	-37.696	-37.512	-0.001	-0.005	-0.178	0.000
261	A	272	GLY	0	-0.004	-0.016	8.216	2.624	2.624	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.044	-0.032	9.032	2.332	2.332	0.000	0.000	0.000	0.000
263	A	274	GLN	0	0.013	0.015	10.735	0.897	0.897	0.000	0.000	0.000	0.000
264	A	275	LYS	1	0.884	0.950	12.518	21.500	21.500	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.069	-0.045	13.314	1.255	1.255	0.000	0.000	0.000	0.000
266	A	277	GLY	0	-0.039	0.009	15.029	0.973	0.973	0.000	0.000	0.000	0.000
267	A	278	LEU	0	-0.047	-0.030	13.725	0.752	0.752	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.025	-0.002	13.133	-0.555	-0.555	0.000	0.000	0.000	0.000
269	A	280	PRO	0	0.020	0.001	9.308	0.135	0.135	0.000	0.000	0.000	0.000
270	A	281	ASN	0	0.012	-0.009	11.133	-0.295	-0.295	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.882	-0.931	14.527	-13.200	-13.200	0.000	0.000	0.000	0.000
272	A	283	ASN	0	0.023	-0.003	16.373	-0.203	-0.203	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.937	0.984	17.868	12.937	12.937	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.013	0.038	12.080	-0.151	-0.151	0.000	0.000	0.000	0.000
275	A	286	VAL	0	0.002	-0.010	14.436	0.720	0.720	0.000	0.000	0.000	0.000
276	A	287	GLU	-1	-0.775	-0.876	7.560	-25.348	-25.348	0.000	0.000	0.000	0.000
277	A	288	ILE	0	-0.070	-0.035	9.183	0.986	0.986	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.903	0.953	7.709	18.868	18.868	0.000	0.000	0.000	0.000
279	A	290	SER	0	-0.056	-0.063	8.712	-0.660	-0.660	0.000	0.000	0.000	0.000
280	A	291	LEU	0	0.029	0.023	9.870	1.164	1.164	0.000	0.000	0.000	0.000
281	A	292	ALA	0	-0.019	0.008	10.753	-1.289	-1.289	0.000	0.000	0.000	0.000
282	A	293	SER	0	0.015	0.014	13.474	1.341	1.341	0.000	0.000	0.000	0.000
283	A	294	ALA	0	-0.013	-0.007	15.933	-0.177	-0.177	0.000	0.000	0.000	0.000
284	A	295	ALA	0	-0.004	-0.028	19.068	0.305	0.305	0.000	0.000	0.000	0.000
285	A	296	GLY	0	0.022	0.026	22.305	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	297	ASN	0	0.021	0.016	25.659	0.069	0.069	0.000	0.000	0.000	0.000
287	A	298	LEU	0	-0.029	-0.014	28.875	0.261	0.261	0.000	0.000	0.000	0.000
288	A	299	TYR	0	0.016	-0.011	30.423	0.420	0.420	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.927	-0.946	32.392	-8.546	-8.546	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.882	-0.946	32.652	-9.173	-9.173	0.000	0.000	0.000	0.000
291	A	302	SER	0	-0.008	-0.007	31.975	0.039	0.039	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.035	0.017	33.515	0.189	0.189	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.775	-0.883	33.375	-8.770	-8.770	0.000	0.000	0.000	0.000
294	A	305	LEU	0	-0.004	-0.007	33.690	-0.265	-0.265	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.003	0.075	34.878	-0.065	-0.065	0.000	0.000	0.000	0.000
296	A	307	ARG	1	0.921	0.933	30.030	9.225	9.225	0.000	0.000	0.000	0.000
297	A	308	MET	0	-0.027	0.023	26.933	0.083	0.083	0.000	0.000	0.000	0.000
298	A	309	THR	0	0.077	0.027	25.823	-0.413	-0.413	0.000	0.000	0.000	0.000
299	A	310	THR	0	-0.061	-0.080	22.110	-0.408	-0.408	0.000	0.000	0.000	0.000
300	A	311	SER	0	-0.013	-0.087	21.803	-0.723	-0.723	0.000	0.000	0.000	0.000
301	A	312	MET	0	-0.097	-0.012	22.059	-0.134	-0.134	0.000	0.000	0.000	0.000
302	A	313	VAL	0	-0.063	-0.022	18.962	-0.346	-0.346	0.000	0.000	0.000	0.000
303	A	314	ALA	0	-0.014	-0.018	17.637	-0.628	-0.628	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.022	0.011	16.915	-0.881	-0.881	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.961	0.973	17.380	12.286	12.286	0.000	0.000	0.000	0.000
306	A	317	THR	0	0.032	0.075	13.318	-0.361	-0.361	0.000	0.000	0.000	0.000
307	A	318	ALA	0	0.104	0.033	12.663	-0.764	-0.764	0.000	0.000	0.000	0.000
308	A	319	LEU	0	-0.014	0.047	12.843	-0.886	-0.886	0.000	0.000	0.000	0.000
309	A	320	SER	0	-0.084	-0.108	14.797	0.216	0.216	0.000	0.000	0.000	0.000
310	A	321	MET	0	-0.084	-0.024	8.728	0.240	0.240	0.000	0.000	0.000	0.000
311	A	322	ALA	0	-0.009	0.007	10.388	-1.125	-1.125	0.000	0.000	0.000	0.000
312	A	323	GLY	0	-0.052	-0.017	12.028	0.404	0.404	0.000	0.000	0.000	0.000
313	A	324	VAL	0	-0.058	-0.027	15.302	0.649	0.649	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.924	0.969	18.112	11.589	11.589	0.000	0.000	0.000	0.000
315	A	326	PRO	0	0.010	-0.002	21.286	-0.329	-0.329	0.000	0.000	0.000	0.000
316	A	327	GLU	-1	-0.823	-0.931	22.824	-10.903	-10.903	0.000	0.000	0.000	0.000
317	A	328	GLN	0	-0.097	-0.040	18.502	0.364	0.364	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.041	-0.009	20.410	-0.327	-0.327	0.000	0.000	0.000	0.000
319	A	330	GLN	0	0.075	0.027	22.086	0.151	0.151	0.000	0.000	0.000	0.000
320	A	331	VAL	0	0.008	0.006	22.448	0.375	0.375	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.002	-0.008	22.300	-0.624	-0.624	0.000	0.000	0.000	0.000
322	A	333	GLU	-1	-0.878	-0.945	22.521	-10.818	-10.818	0.000	0.000	0.000	0.000
323	A	334	VAL	0	-0.023	-0.020	22.709	-0.625	-0.625	0.000	0.000	0.000	0.000
324	A	335	HIS	0	0.009	-0.006	24.869	0.547	0.547	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.762	-0.878	26.600	-9.851	-9.851	0.000	0.000	0.000	0.000
326	A	337	CYS	0	0.025	0.012	29.637	0.303	0.303	0.000	0.000	0.000	0.000
327	A	338	PHE	0	0.005	0.043	31.682	0.365	0.365	0.000	0.000	0.000	0.000
328	A	339	THR	0	-0.024	-0.041	33.355	-0.266	-0.266	0.000	0.000	0.000	0.000
329	A	340	ILE	0	0.035	0.003	34.481	-0.143	-0.143	0.000	0.000	0.000	0.000
330	A	341	ALA	0	-0.001	0.015	30.053	-0.092	-0.092	0.000	0.000	0.000	0.000
331	A	342	GLU	-1	-0.763	-0.892	29.865	-9.689	-9.689	0.000	0.000	0.000	0.000
332	A	343	LEU	0	0.009	0.005	30.437	-0.144	-0.144	0.000	0.000	0.000	0.000
333	A	344	LEU	0	-0.011	-0.021	30.712	-0.116	-0.116	0.000	0.000	0.000	0.000
334	A	345	MET	0	-0.068	-0.001	24.275	-0.380	-0.380	0.000	0.000	0.000	0.000
335	A	346	TYR	0	-0.072	-0.066	26.774	-0.142	-0.142	0.000	0.000	0.000	0.000
336	A	347	GLU	-1	-0.699	-0.856	28.124	-9.263	-9.263	0.000	0.000	0.000	0.000
337	A	348	ALA	0	-0.149	-0.056	25.498	-0.180	-0.180	0.000	0.000	0.000	0.000
338	A	349	LEU	0	0.012	-0.015	21.011	-0.718	-0.718	0.000	0.000	0.000	0.000
339	A	350	GLY	0	0.003	-0.013	23.928	0.316	0.316	0.000	0.000	0.000	0.000
340	A	351	ILE	0	-0.019	0.006	24.802	0.066	0.066	0.000	0.000	0.000	0.000
341	A	352	ALA	0	-0.067	-0.045	27.241	0.394	0.394	0.000	0.000	0.000	0.000
342	A	353	GLU	-1	-0.911	-0.944	29.756	-9.969	-9.969	0.000	0.000	0.000	0.000
343	A	354	TYR	0	-0.101	-0.144	32.188	0.251	0.251	0.000	0.000	0.000	0.000
344	A	355	GLY	0	-0.123	-0.050	34.031	0.226	0.226	0.000	0.000	0.000	0.000
345	A	356	GLY	0	0.008	0.001	35.793	0.190	0.190	0.000	0.000	0.000	0.000
346	A	357	ALA	0	0.013	-0.004	34.237	-0.087	-0.087	0.000	0.000	0.000	0.000
347	A	358	GLY	0	0.005	-0.012	35.236	0.000	0.000	0.000	0.000	0.000	0.000
348	A	359	ALA	0	-0.002	0.001	36.337	0.130	0.130	0.000	0.000	0.000	0.000
349	A	360	LEU	0	0.053	0.011	31.319	0.127	0.127	0.000	0.000	0.000	0.000
350	A	361	ILE	0	-0.013	0.020	34.986	-0.027	-0.027	0.000	0.000	0.000	0.000
351	A	362	ARG	1	0.860	0.923	36.309	7.347	7.347	0.000	0.000	0.000	0.000
352	A	363	SER	0	-0.147	-0.050	36.423	0.037	0.037	0.000	0.000	0.000	0.000
353	A	364	GLY	0	0.025	0.021	36.556	0.055	0.055	0.000	0.000	0.000	0.000
354	A	365	ALA	0	-0.032	-0.019	32.278	-0.060	-0.060	0.000	0.000	0.000	0.000
355	A	366	THR	0	0.054	0.038	30.530	-0.107	-0.107	0.000	0.000	0.000	0.000
356	A	367	ALA	0	-0.006	0.009	31.393	-0.169	-0.169	0.000	0.000	0.000	0.000
357	A	368	LEU	0	-0.009	-0.002	31.221	-0.160	-0.160	0.000	0.000	0.000	0.000
358	A	369	ASP	-1	-0.900	-0.950	32.757	-8.180	-8.180	0.000	0.000	0.000	0.000
359	A	370	GLY	0	-0.053	-0.015	33.608	0.098	0.098	0.000	0.000	0.000	0.000
360	A	371	ARG	1	0.928	0.941	30.055	9.206	9.206	0.000	0.000	0.000	0.000
361	A	372	ILE	0	-0.078	-0.043	25.168	-0.259	-0.259	0.000	0.000	0.000	0.000
362	A	373	PRO	0	0.010	0.022	28.047	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	374	VAL	0	0.029	-0.007	26.963	-0.463	-0.463	0.000	0.000	0.000	0.000
364	A	375	ASN	0	-0.025	0.004	27.163	0.066	0.066	0.000	0.000	0.000	0.000
365	A	376	THR	0	-0.008	0.008	28.248	0.300	0.300	0.000	0.000	0.000	0.000
366	A	377	GLY	0	0.092	0.050	29.293	0.295	0.295	0.000	0.000	0.000	0.000
367	A	378	GLY	0	-0.013	-0.030	30.791	0.198	0.198	0.000	0.000	0.000	0.000
368	A	379	GLY	0	-0.022	-0.008	29.170	0.112	0.112	0.000	0.000	0.000	0.000
369	A	380	LEU	0	-0.046	-0.030	27.408	0.100	0.100	0.000	0.000	0.000	0.000
370	A	381	LEU	0	-0.025	-0.015	31.235	0.275	0.275	0.000	0.000	0.000	0.000
371	A	382	SER	0	-0.013	0.006	34.077	0.233	0.233	0.000	0.000	0.000	0.000
372	A	383	PHE	0	0.020	-0.002	28.262	0.128	0.128	0.000	0.000	0.000	0.000
373	A	384	GLY	0	0.053	0.012	32.511	0.096	0.096	0.000	0.000	0.000	0.000
374	A	385	HIS	0	0.043	0.045	27.794	-0.452	-0.452	0.000	0.000	0.000	0.000
375	A	386	PRO	0	-0.013	0.028	28.617	0.146	0.146	0.000	0.000	0.000	0.000
376	A	387	VAL	0	0.002	-0.006	27.056	-0.450	-0.450	0.000	0.000	0.000	0.000
377	A	388	GLY	0	0.009	-0.005	24.905	-0.417	-0.417	0.000	0.000	0.000	0.000
378	A	389	ALA	0	-0.027	-0.008	23.565	-0.633	-0.633	0.000	0.000	0.000	0.000
379	A	390	THR	0	-0.016	-0.056	23.617	-0.388	-0.388	0.000	0.000	0.000	0.000
380	A	391	GLY	0	-0.052	-0.035	21.166	-0.159	-0.159	0.000	0.000	0.000	0.000
381	A	392	VAL	0	0.012	0.009	18.772	-0.547	-0.547	0.000	0.000	0.000	0.000
382	A	393	LYS	1	0.969	0.988	20.329	11.124	11.124	0.000	0.000	0.000	0.000
383	A	394	GLN	0	-0.037	-0.019	20.751	-0.433	-0.433	0.000	0.000	0.000	0.000
384	A	395	VAL	0	0.063	0.031	15.757	0.081	0.081	0.000	0.000	0.000	0.000
385	A	396	LEU	0	-0.019	-0.004	18.873	0.096	0.096	0.000	0.000	0.000	0.000
386	A	397	GLU	-1	-0.862	-0.944	20.727	-10.652	-10.652	0.000	0.000	0.000	0.000
387	A	398	VAL	0	-0.007	-0.010	19.200	0.287	0.287	0.000	0.000	0.000	0.000
388	A	399	TYR	0	-0.053	-0.054	17.293	0.312	0.312	0.000	0.000	0.000	0.000
389	A	400	ARG	1	0.978	0.975	20.136	11.072	11.072	0.000	0.000	0.000	0.000
390	A	401	GLN	0	0.027	-0.017	23.730	0.330	0.330	0.000	0.000	0.000	0.000
391	A	402	MET	0	-0.034	-0.015	17.647	0.035	0.035	0.000	0.000	0.000	0.000
392	A	403	LYS	1	0.783	0.909	18.254	13.975	13.975	0.000	0.000	0.000	0.000
393	A	404	GLY	0	0.005	-0.004	23.212	0.300	0.300	0.000	0.000	0.000	0.000
394	A	405	GLN	0	-0.085	-0.055	24.835	0.310	0.310	0.000	0.000	0.000	0.000
395	A	406	CYS	0	-0.094	-0.007	26.616	0.054	0.054	0.000	0.000	0.000	0.000
396	A	407	GLY	0	0.048	0.038	29.165	0.229	0.229	0.000	0.000	0.000	0.000
397	A	408	GLU	-1	-0.925	-0.967	32.600	-7.942	-7.942	0.000	0.000	0.000	0.000
398	A	409	TYR	0	-0.062	-0.042	28.655	0.251	0.251	0.000	0.000	0.000	0.000
399	A	410	GLN	0	-0.055	0.015	27.012	-0.422	-0.422	0.000	0.000	0.000	0.000
400	A	411	MET	0	-0.014	-0.005	27.077	0.101	0.101	0.000	0.000	0.000	0.000
401	A	412	LYS	1	0.985	0.996	30.261	8.162	8.162	0.000	0.000	0.000	0.000
402	A	413	ASN	0	-0.048	-0.041	29.868	0.037	0.037	0.000	0.000	0.000	0.000
403	A	414	ILE	0	0.043	0.026	23.879	-0.116	-0.116	0.000	0.000	0.000	0.000
404	A	415	PRO	0	-0.007	0.019	22.684	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	416	GLY	0	0.045	-0.014	20.100	-0.216	-0.216	0.000	0.000	0.000	0.000
406	A	417	ILE	0	-0.062	-0.011	17.243	-0.858	-0.858	0.000	0.000	0.000	0.000
407	A	418	GLY	0	0.065	0.022	17.889	0.789	0.789	0.000	0.000	0.000	0.000
408	A	419	ALA	0	-0.016	-0.002	17.110	-0.974	-0.974	0.000	0.000	0.000	0.000
409	A	420	THR	0	-0.020	-0.001	17.243	0.529	0.529	0.000	0.000	0.000	0.000
410	A	421	LEU	0	0.016	-0.001	18.692	-0.530	-0.530	0.000	0.000	0.000	0.000
411	A	422	ASN	0	0.016	0.023	20.145	1.262	1.262	0.000	0.000	0.000	0.000
412	A	423	MET	0	0.050	0.019	21.669	-0.231	-0.231	0.000	0.000	0.000	0.000
413	A	424	GLY	0	-0.036	-0.012	24.289	0.235	0.235	0.000	0.000	0.000	0.000
414	A	425	GLY	0	0.026	-0.007	25.864	0.035	0.035	0.000	0.000	0.000	0.000
415	A	426	ASP	-1	-0.847	-0.928	29.285	-9.407	-9.407	0.000	0.000	0.000	0.000
416	A	427	ASP	-1	-0.571	-0.770	25.961	-11.700	-11.700	0.000	0.000	0.000	0.000
417	A	428	LYS	1	0.859	1.035	26.623	10.013	10.013	0.000	0.000	0.000	0.000
418	A	429	THR	0	0.051	0.021	20.958	-0.258	-0.258	0.000	0.000	0.000	0.000
419	A	430	ALA	0	0.012	0.017	21.112	0.503	0.503	0.000	0.000	0.000	0.000
420	A	431	VAL	0	-0.025	-0.011	15.646	-0.717	-0.717	0.000	0.000	0.000	0.000
421	A	432	SER	0	-0.001	0.007	15.910	0.730	0.730	0.000	0.000	0.000	0.000
422	A	433	MET	0	0.017	0.004	12.415	-1.572	-1.572	0.000	0.000	0.000	0.000
423	A	434	VAL	0	-0.001	0.011	12.264	1.257	1.257	0.000	0.000	0.000	0.000
424	A	435	LEU	0	0.013	-0.001	12.374	-1.395	-1.395	0.000	0.000	0.000	0.000
425	A	436	THR	0	-0.028	-0.025	13.299	1.003	1.003	0.000	0.000	0.000	0.000
426	A	437	ASN	0	-0.046	-0.038	14.586	-0.992	-0.992	0.000	0.000	0.000	0.000
427	A	438	ILE	0	-0.025	0.020	11.966	0.316	0.316	0.000	0.000	0.000	0.000

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