FMO DATABASE

FMODB ID: 2JKJR

Calculation Name: 5J3N-A-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: GYS

PDB ID: 5J3N

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-06-21

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	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6464132.784681
FMO2-HF: Nuclear repulsion	6308481.702483
FMO2-HF: Total energy	-155651.082197
FMO2-MP2: Total energy	-156110.737576

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:6:HIS)

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.
-36.373	-28.995	14.497	-10.106	-11.766	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.123 / q_NPA : -0.080

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	8	SER	0	-0.006	0.001	2.828	0.322	3.260	0.040	-1.465	-1.514	-0.001
4	A	9	LYS	1	0.909	0.927	2.867	-2.406	-1.030	0.285	-0.645	-1.016	-0.008
5	A	10	GLY	0	0.064	0.044	5.219	0.636	0.699	-0.001	-0.001	-0.060	0.000
6	A	11	GLU	-1	-0.821	-0.911	1.774	-33.063	-32.696	13.267	-7.302	-6.331	-0.082
7	A	12	GLU	-1	-0.857	-0.927	2.932	-1.132	0.750	0.822	-0.509	-2.194	0.004
8	A	13	LEU	0	-0.012	0.006	4.915	0.553	0.695	-0.001	-0.012	-0.129	0.000
9	A	14	PHE	0	0.014	-0.009	6.784	0.184	0.184	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.078	-0.032	3.093	-0.680	-0.238	0.086	-0.155	-0.372	0.000
11	A	16	GLY	0	0.005	0.008	5.859	0.238	0.238	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.053	-0.018	9.571	-0.227	-0.227	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.008	0.010	11.427	0.084	0.084	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.005	0.001	14.211	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.001	-0.004	16.913	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.021	-0.007	19.747	0.046	0.046	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.016	-0.019	22.742	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.875	-0.915	25.162	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.021	-0.013	28.163	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.834	-0.888	30.492	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.010	-0.011	33.676	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.842	-0.900	35.766	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.055	0.029	37.709	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.018	-0.022	40.379	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.023	-0.006	43.137	0.007	0.007	0.000	0.000	0.000	0.000
26	A	31	HIS	0	-0.003	0.010	42.602	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.864	0.918	40.354	0.127	0.127	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.009	-0.023	34.441	0.006	0.006	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.004	-0.007	34.985	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.079	-0.051	30.565	0.010	0.010	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.018	-0.015	29.821	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.011	-0.018	26.913	0.008	0.008	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.926	-0.951	23.953	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.023	0.006	22.201	0.008	0.008	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.918	-0.952	17.211	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.027	0.001	15.427	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.844	-0.921	11.259	-0.264	-0.264	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.029	0.012	8.845	0.002	0.002	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.006	7.924	-0.341	-0.341	0.000	0.000	0.000	0.000
40	A	45	TYR	0	-0.040	-0.042	9.366	0.133	0.133	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.044	0.012	12.372	0.065	0.065	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.878	0.943	14.212	0.227	0.227	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.023	0.009	16.025	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.016	-0.012	18.794	0.041	0.041	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.006	0.004	20.881	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.819	0.900	23.901	0.089	0.089	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.034	0.020	24.833	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.025	-0.025	29.788	0.015	0.015	0.000	0.000	0.000	0.000
49	A	54	CYS	0	-0.014	0.002	33.205	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.019	-0.012	34.265	0.011	0.011	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.035	0.019	37.012	0.006	0.006	0.000	0.000	0.000	0.000
52	A	57	GLY	0	-0.036	-0.013	39.803	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.786	0.876	40.096	0.109	0.109	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.034	0.029	35.223	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.022	0.018	38.975	0.004	0.004	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.030	0.027	36.186	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	PRO	0	0.050	0.023	37.036	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	TRP	0	-0.014	-0.026	31.734	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	64	PRO	0	0.076	0.026	31.833	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.063	-0.020	31.335	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.018	0.004	30.725	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.003	0.022	25.970	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.050	-0.049	25.064	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	69	THR	0	0.000	0.010	24.527	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.038	0.021	25.017	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	72	GYS	1	-0.068	-0.026	21.312	0.343	0.343	0.000	0.000	0.000	0.000
67	A	74	VAL	-1	0.086	0.049	17.407	-0.526	-0.526	0.000	0.000	0.000	0.000
68	A	75	GLN	0	0.023	-0.003	16.304	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	76	CYS	0	-0.002	0.017	12.190	-0.098	-0.098	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.043	0.010	11.230	-0.300	-0.300	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.043	-0.024	12.823	0.142	0.142	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.807	0.880	10.812	0.316	0.316	0.000	0.000	0.000	0.000
73	A	80	TYR	0	0.017	-0.020	8.737	0.185	0.185	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.008	-0.006	8.831	-0.342	-0.342	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.798	-0.901	7.561	-0.981	-0.981	0.000	0.000	0.000	0.000
76	A	83	HIS	1	0.870	0.939	7.945	0.411	0.411	0.000	0.000	0.000	0.000
77	A	84	MET	0	-0.065	-0.012	10.051	0.127	0.127	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.868	0.931	4.268	3.309	3.477	-0.001	-0.017	-0.150	0.000
79	A	86	ARG	1	0.889	0.953	7.125	0.498	0.498	0.000	0.000	0.000	0.000
80	A	87	HIS	0	-0.040	-0.025	8.098	0.070	0.070	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.783	-0.874	8.262	-2.264	-2.264	0.000	0.000	0.000	0.000
82	A	89	PHE	0	0.030	0.007	9.600	-0.294	-0.294	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.033	0.029	11.811	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.806	0.888	7.018	2.540	2.540	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.057	-0.040	7.930	0.080	0.080	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.020	0.002	8.888	0.124	0.124	0.000	0.000	0.000	0.000
87	A	94	MET	0	-0.072	0.025	10.207	0.297	0.297	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.007	-0.020	10.111	-0.194	-0.194	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.904	-0.971	13.251	-0.697	-0.697	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.064	0.009	14.910	0.086	0.086	0.000	0.000	0.000	0.000
91	A	98	TYR	0	-0.062	-0.047	15.019	-0.090	-0.090	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.004	-0.008	18.231	0.051	0.051	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.007	-0.009	20.405	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.933	-0.972	22.853	-0.334	-0.334	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.811	0.861	22.564	0.429	0.429	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.041	-0.001	28.563	0.028	0.028	0.000	0.000	0.000	0.000
97	A	104	ILE	0	-0.035	-0.021	29.104	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.013	-0.010	32.730	0.016	0.016	0.000	0.000	0.000	0.000
99	A	106	PHE	0	0.006	0.017	33.904	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.834	0.911	37.687	0.152	0.152	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.841	-0.918	40.151	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.802	-0.924	41.001	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.029	0.034	40.992	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.009	0.000	36.417	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.021	-0.019	32.630	0.012	0.012	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.861	0.922	32.710	0.200	0.200	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.002	-0.008	28.504	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.893	0.949	25.824	0.327	0.327	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.024	0.016	24.199	0.025	0.025	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.839	-0.892	22.191	-0.384	-0.384	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.008	0.005	17.421	0.035	0.035	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.915	0.950	16.765	0.285	0.285	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.011	0.011	12.122	0.029	0.029	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.860	-0.895	17.133	-0.247	-0.247	0.000	0.000	0.000	0.000
115	A	122	GLY	0	-0.018	-0.015	19.708	0.033	0.033	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.898	-0.957	15.651	0.093	0.093	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.077	-0.036	16.072	0.002	0.002	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.020	0.004	15.265	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.011	-0.024	17.630	0.038	0.038	0.000	0.000	0.000	0.000
120	A	127	ASN	0	0.044	0.020	20.630	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.821	0.891	22.543	0.273	0.273	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.016	-0.018	25.575	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.918	-0.942	28.135	-0.196	-0.196	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.012	-0.019	31.147	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.827	0.908	33.308	0.173	0.173	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.020	-0.023	36.216	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	134	ILE	0	-0.100	-0.055	38.374	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.861	-0.945	41.572	-0.157	-0.157	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.044	0.003	37.529	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.863	0.924	43.681	0.119	0.119	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.897	-0.959	45.998	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.873	-0.914	48.010	-0.102	-0.102	0.000	0.000	0.000	0.000
133	A	140	GLY	0	0.009	0.003	45.073	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.011	-0.030	41.615	0.010	0.010	0.000	0.000	0.000	0.000
135	A	142	ILE	0	0.021	0.018	38.309	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.017	-0.011	40.828	0.003	0.003	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.008	0.012	43.606	0.006	0.006	0.000	0.000	0.000	0.000
138	A	145	HIS	0	-0.178	-0.094	40.564	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.948	0.985	42.716	0.108	0.108	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.058	-0.009	36.951	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.786	-0.873	37.837	-0.116	-0.116	0.000	0.000	0.000	0.000
142	A	149	TYR	0	-0.064	-0.057	33.031	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	ASN	0	-0.092	-0.074	33.133	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.007	-0.027	27.102	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	152	ASN	0	-0.031	-0.004	30.251	0.011	0.011	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.837	-0.902	25.773	-0.264	-0.264	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.007	-0.004	25.172	0.032	0.032	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.023	0.003	22.895	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	156	VAL	0	-0.033	-0.015	20.846	0.021	0.021	0.000	0.000	0.000	0.000
150	A	157	TYR	0	0.026	0.003	21.027	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	158	ILE	0	0.027	0.014	17.354	0.018	0.018	0.000	0.000	0.000	0.000
152	A	159	MET	0	-0.024	-0.011	20.276	0.024	0.024	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.014	0.008	18.267	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	161	ASP	-1	-0.871	-0.934	19.965	-0.405	-0.405	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.974	0.970	18.523	0.700	0.700	0.000	0.000	0.000	0.000
156	A	163	GLN	0	0.024	0.021	21.984	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.861	0.929	22.630	0.433	0.433	0.000	0.000	0.000	0.000
158	A	165	ASN	0	-0.001	0.011	17.008	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.094	0.029	17.398	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	167	THR	0	-0.107	-0.030	16.991	0.016	0.016	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.946	0.971	19.817	0.517	0.517	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.009	0.000	21.764	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.008	0.001	23.797	0.029	0.029	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.024	-0.012	24.514	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.002	-0.023	27.772	0.013	0.013	0.000	0.000	0.000	0.000
166	A	173	VAL	0	-0.057	-0.009	28.342	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	HIS	0	0.011	-0.002	30.869	0.023	0.023	0.000	0.000	0.000	0.000
168	A	175	HIS	0	-0.014	0.001	31.531	0.004	0.004	0.000	0.000	0.000	0.000
169	A	176	ASN	0	0.044	0.022	35.201	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.043	-0.023	37.783	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.968	-0.988	41.131	-0.092	-0.092	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.915	-0.967	43.380	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.053	-0.009	43.606	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.036	-0.012	42.929	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.003	-0.019	36.717	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	183	GLN	0	-0.038	0.003	37.785	0.012	0.012	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.039	-0.014	35.592	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	185	ALA	0	0.080	0.015	32.748	0.006	0.006	0.000	0.000	0.000	0.000
179	A	186	ASP	-1	-0.858	-0.891	31.786	-0.257	-0.257	0.000	0.000	0.000	0.000
180	A	187	HIS	0	0.001	0.002	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	TYR	0	-0.011	-0.017	28.460	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	189	GLN	0	0.023	-0.002	20.786	0.050	0.050	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.059	-0.038	23.526	0.019	0.019	0.000	0.000	0.000	0.000
184	A	191	ASN	0	0.022	0.014	18.964	0.048	0.048	0.000	0.000	0.000	0.000
185	A	192	THR	0	0.000	-0.004	20.025	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	193	PRO	0	0.027	0.026	16.250	0.007	0.007	0.000	0.000	0.000	0.000
187	A	194	ILE	0	-0.056	-0.003	17.864	0.070	0.070	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.020	0.009	17.374	0.050	0.050	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.919	-0.957	18.029	-0.513	-0.513	0.000	0.000	0.000	0.000
190	A	197	GLY	0	-0.025	-0.010	14.034	0.006	0.006	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.072	-0.039	10.834	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	199	VAL	0	0.037	0.024	10.994	-0.143	-0.143	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.066	-0.022	6.776	0.060	0.060	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.018	-0.023	11.391	0.145	0.145	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.056	-0.008	14.052	0.008	0.008	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.868	-0.928	14.950	-0.616	-0.616	0.000	0.000	0.000	0.000
197	A	204	ASN	0	0.007	-0.015	17.134	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	205	HIS	0	-0.014	0.010	15.107	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	206	TYR	0	0.013	0.013	18.683	0.033	0.033	0.000	0.000	0.000	0.000
200	A	207	LEU	0	0.016	0.015	15.116	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	208	HIS	0	-0.043	-0.035	18.626	0.042	0.042	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.025	-0.021	19.737	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.035	-0.029	21.660	0.027	0.027	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.018	-0.049	22.945	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.026	-0.003	25.573	0.019	0.019	0.000	0.000	0.000	0.000
206	A	213	LEU	0	0.009	0.006	27.646	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	214	SER	0	-0.001	-0.009	29.610	0.017	0.017	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.878	0.942	32.115	0.103	0.103	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.758	-0.877	32.336	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.040	-0.024	34.065	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	ASN	0	-0.069	-0.027	35.388	0.009	0.009	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.779	-0.857	34.736	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.940	0.971	37.307	0.041	0.041	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.868	0.916	34.811	0.074	0.074	0.000	0.000	0.000	0.000
215	A	222	ASP	-1	-0.743	-0.844	38.097	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	223	HIS	0	0.014	-0.005	32.888	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	224	MET	0	-0.009	0.026	28.511	0.004	0.004	0.000	0.000	0.000	0.000
218	A	225	VAL	0	-0.005	0.003	27.580	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.005	-0.004	24.180	0.003	0.003	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.011	0.001	21.831	0.004	0.004	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.789	-0.857	20.378	-0.394	-0.394	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.006	-0.001	17.662	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	VAL	0	0.013	0.007	16.215	0.021	0.021	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.020	0.021	15.003	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	232	ALA	0	-0.019	0.010	13.319	0.079	0.079	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.019	-0.035	15.323	0.032	0.032	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.050	0.022	17.442	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	235	ILE	0	-0.006	-0.013	14.554	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.037	-0.007	17.724	0.003	0.003	0.000	0.000	0.000	0.000
230	A	237	HIS	0	-0.011	-0.013	20.325	0.036	0.036	0.000	0.000	0.000	0.000
231	A	238	GLY	0	-0.032	-0.017	24.083	0.011	0.011	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.025	-0.007	22.982	0.002	0.002	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.898	-0.939	26.373	-0.119	-0.119	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.984	-0.987	25.154	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.064	-0.037	26.459	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	243	TYR	0	0.073	0.023	17.075	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.839	0.912	22.148	0.092	0.092	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.821	-0.888	15.109	-0.450	-0.450	0.000	0.000	0.000	0.000
239	A	246	PHE	0	-0.005	-0.007	17.015	0.012	0.012	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.767	-0.888	18.423	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	248	ILE	0	0.024	0.018	15.599	0.022	0.022	0.000	0.000	0.000	0.000
242	A	249	ASN	0	-0.071	-0.053	11.499	-0.057	-0.057	0.000	0.000	0.000	0.000
243	A	250	LEU	0	-0.001	0.011	14.475	0.105	0.105	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.797	-0.908	16.705	0.119	0.119	0.000	0.000	0.000	0.000
245	A	252	TYR	0	-0.034	-0.023	7.262	-0.119	-0.119	0.000	0.000	0.000	0.000
246	A	253	ILE	0	-0.030	-0.020	11.689	0.132	0.132	0.000	0.000	0.000	0.000
247	A	254	LEU	0	0.013	0.002	13.359	0.121	0.121	0.000	0.000	0.000	0.000
248	A	255	GLY	0	-0.005	-0.017	14.341	0.007	0.007	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.029	-0.023	8.447	0.043	0.043	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.010	-0.018	12.156	0.066	0.066	0.000	0.000	0.000	0.000
251	A	258	PHE	0	-0.011	0.008	15.408	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.787	-0.883	12.284	0.287	0.287	0.000	0.000	0.000	0.000
253	A	260	HIS	0	-0.042	-0.003	8.886	0.273	0.273	0.000	0.000	0.000	0.000
254	A	261	ASN	0	-0.025	-0.007	13.820	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.951	0.968	16.270	-0.335	-0.335	0.000	0.000	0.000	0.000
256	A	263	GLN	0	-0.023	-0.068	17.324	0.038	0.038	0.000	0.000	0.000	0.000
257	A	264	ASN	0	-0.042	0.015	16.616	-0.081	-0.081	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.937	0.954	10.525	-1.525	-1.525	0.000	0.000	0.000	0.000
259	A	266	GLY	0	-0.002	-0.003	16.515	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	267	LYS	1	0.822	0.907	18.958	-0.386	-0.386	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.013	-0.004	19.237	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	269	GLU	-1	-0.777	-0.892	14.054	1.008	1.008	0.000	0.000	0.000	0.000
263	A	270	MET	0	-0.084	-0.009	14.194	0.206	0.206	0.000	0.000	0.000	0.000
264	A	271	ILE	0	-0.012	-0.010	15.107	0.054	0.054	0.000	0.000	0.000	0.000
265	A	272	GLU	-1	-0.929	-0.970	14.267	1.036	1.036	0.000	0.000	0.000	0.000
266	A	273	GLU	-1	-0.801	-0.886	8.075	2.956	2.956	0.000	0.000	0.000	0.000
267	A	274	VAL	0	0.023	0.015	11.272	0.066	0.066	0.000	0.000	0.000	0.000
268	A	275	LYS	1	0.885	0.939	13.557	-0.655	-0.655	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.856	0.927	4.839	-4.360	-4.360	0.000	0.000	0.000	0.000
270	A	277	LEU	0	0.018	0.013	6.868	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	278	ILE	0	-0.033	-0.033	9.890	-0.321	-0.321	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.815	0.874	11.898	-0.854	-0.854	0.000	0.000	0.000	0.000
273	A	280	SER	0	0.006	0.013	7.332	0.113	0.113	0.000	0.000	0.000	0.000
274	A	281	SER	0	0.020	0.037	9.339	-0.397	-0.397	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.030	-0.021	11.023	0.120	0.120	0.000	0.000	0.000	0.000
276	A	283	GLY	0	0.020	0.000	14.305	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.021	-0.020	16.280	0.004	0.004	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.906	0.947	12.354	-0.101	-0.101	0.000	0.000	0.000	0.000
279	A	286	ALA	0	-0.011	-0.001	17.696	0.042	0.042	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.858	0.934	19.927	-0.101	-0.101	0.000	0.000	0.000	0.000
281	A	288	GLU	-1	-0.791	-0.847	17.196	0.600	0.600	0.000	0.000	0.000	0.000
282	A	289	GLY	0	-0.013	-0.015	19.328	0.020	0.020	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.005	0.003	22.747	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	291	VAL	0	0.045	0.017	17.593	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	292	VAL	0	-0.035	-0.023	19.003	0.025	0.025	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.880	-0.942	21.071	0.279	0.279	0.000	0.000	0.000	0.000
287	A	294	PHE	0	-0.001	-0.001	20.982	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	295	ILE	0	-0.028	-0.004	18.259	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	296	GLN	0	-0.037	-0.032	21.809	0.013	0.013	0.000	0.000	0.000	0.000
290	A	297	GLN	0	-0.070	-0.022	24.502	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	298	THR	0	-0.024	-0.011	24.535	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	299	ASN	0	-0.024	-0.019	24.990	0.045	0.045	0.000	0.000	0.000	0.000
293	A	300	LEU	0	0.041	0.003	19.562	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	301	ASP	-1	-0.863	-0.910	22.855	0.299	0.299	0.000	0.000	0.000	0.000
295	A	302	ASP	-1	-1.007	-0.985	24.135	0.129	0.129	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.007	-0.003	23.731	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	304	PRO	0	0.004	0.014	23.404	0.015	0.015	0.000	0.000	0.000	0.000
298	A	305	ASP	-1	-0.850	-0.909	21.332	0.087	0.087	0.000	0.000	0.000	0.000
299	A	306	LYS	1	0.811	0.893	13.605	-0.203	-0.203	0.000	0.000	0.000	0.000
300	A	307	ALA	0	0.012	0.001	19.611	0.008	0.008	0.000	0.000	0.000	0.000
301	A	308	SER	0	0.000	-0.027	22.663	0.008	0.008	0.000	0.000	0.000	0.000
302	A	309	ILE	0	0.027	0.008	19.492	0.007	0.007	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.025	-0.003	18.662	0.018	0.018	0.000	0.000	0.000	0.000
304	A	311	ASP	-1	-0.914	-0.949	22.163	0.075	0.075	0.000	0.000	0.000	0.000
305	A	312	ALA	0	0.003	0.006	24.657	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	PHE	0	0.003	0.006	22.405	0.010	0.010	0.000	0.000	0.000	0.000
307	A	314	PHE	0	0.063	0.015	22.564	0.001	0.001	0.000	0.000	0.000	0.000
308	A	315	THR	0	-0.038	0.004	26.506	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	316	PHE	0	-0.011	-0.007	26.198	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.019	0.003	25.633	0.002	0.002	0.000	0.000	0.000	0.000
311	A	318	GLN	0	0.001	-0.026	27.734	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	319	ARG	1	0.827	0.923	30.347	-0.168	-0.168	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.754	-0.845	28.789	0.168	0.168	0.000	0.000	0.000	0.000
314	A	321	GLN	0	-0.028	-0.015	30.928	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.030	-0.023	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	323	ARG	1	0.803	0.883	31.230	-0.164	-0.164	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.785	-0.891	30.448	0.158	0.158	0.000	0.000	0.000	0.000
318	A	325	ALA	0	-0.019	-0.003	34.632	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	326	GLU	-1	-0.833	-0.911	36.777	0.059	0.059	0.000	0.000	0.000	0.000
320	A	327	ALA	0	-0.020	-0.008	36.754	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	328	LEU	0	0.027	0.017	35.293	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.015	-0.009	38.496	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	330	LYS	1	0.838	0.917	41.665	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	331	GLU	-1	-0.864	-0.902	38.175	0.104	0.104	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.848	-0.926	40.577	0.071	0.071	0.000	0.000	0.000	0.000
326	A	333	ASN	0	-0.105	-0.057	43.219	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	334	LEU	0	-0.027	-0.008	40.882	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	335	ASN	0	-0.048	-0.035	45.376	0.002	0.002	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.795	-0.896	44.750	0.051	0.051	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.879	-0.938	44.869	0.029	0.029	0.000	0.000	0.000	0.000
331	A	338	ALA	0	-0.013	-0.010	45.356	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	339	ALA	0	0.038	0.013	41.876	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	340	LYS	1	0.789	0.867	40.897	-0.050	-0.050	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.721	0.843	40.656	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	342	TYR	0	0.023	-0.006	38.477	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	343	ILE	0	0.033	0.018	35.535	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.933	0.968	35.961	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	345	THR	0	-0.051	-0.040	36.248	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	346	SER	0	0.006	-0.005	34.269	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.013	-0.001	31.046	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	348	LYS	1	0.879	0.954	31.642	0.001	0.001	0.000	0.000	0.000	0.000
342	A	349	ARG	1	0.876	0.927	32.485	0.038	0.038	0.000	0.000	0.000	0.000
343	A	350	GLU	-1	-0.768	-0.855	26.571	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	351	TYR	0	-0.007	0.010	29.232	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.023	0.021	31.717	0.000	0.000	0.000	0.000	0.000	0.000
346	A	353	THR	0	-0.002	-0.011	34.813	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	354	GLU	-1	-0.895	-0.948	37.517	0.023	0.023	0.000	0.000	0.000	0.000
348	A	355	ASN	0	-0.008	-0.003	40.128	0.003	0.003	0.000	0.000	0.000	0.000
349	A	356	GLY	0	0.013	0.009	42.184	0.002	0.002	0.000	0.000	0.000	0.000
350	A	357	THR	0	-0.023	-0.028	45.028	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.807	-0.904	42.283	0.008	0.008	0.000	0.000	0.000	0.000
352	A	359	LEU	0	0.034	0.038	40.091	0.004	0.004	0.000	0.000	0.000	0.000
353	A	360	ASN	0	0.025	-0.006	43.066	0.006	0.006	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.802	-0.871	46.547	0.011	0.011	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.047	-0.020	42.430	0.003	0.003	0.000	0.000	0.000	0.000
356	A	363	LEU	0	-0.024	-0.005	43.559	0.004	0.004	0.000	0.000	0.000	0.000
357	A	364	PRO	0	0.018	0.037	46.700	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.929	0.935	49.664	-0.028	-0.028	0.000	0.000	0.000	0.000
359	A	366	LEU	0	-0.005	0.002	50.864	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	SER	0	0.008	0.005	45.304	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.031	0.019	45.580	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	369	LEU	0	0.006	0.021	41.153	0.002	0.002	0.000	0.000	0.000	0.000
363	A	370	ASN	0	-0.011	-0.010	45.206	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	371	PRO	0	-0.028	-0.003	42.646	0.005	0.005	0.000	0.000	0.000	0.000
365	A	372	GLN	0	0.008	-0.001	43.028	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	373	TYR	0	0.014	-0.012	40.608	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	374	LYS	1	0.899	0.974	36.474	-0.081	-0.081	0.000	0.000	0.000	0.000
368	A	375	THR	0	0.054	0.006	42.619	0.000	0.000	0.000	0.000	0.000	0.000
369	A	376	LYS	1	0.948	0.962	43.009	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	377	LYS	1	0.917	0.971	42.328	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	378	GLN	0	0.065	0.042	39.831	0.004	0.004	0.000	0.000	0.000	0.000
372	A	379	ALA	0	-0.018	-0.003	38.545	0.003	0.003	0.000	0.000	0.000	0.000
373	A	380	VAL	0	0.040	0.017	38.233	0.006	0.006	0.000	0.000	0.000	0.000
374	A	381	PHE	0	0.007	-0.006	35.158	0.003	0.003	0.000	0.000	0.000	0.000
375	A	382	GLN	0	0.032	0.002	34.452	0.009	0.009	0.000	0.000	0.000	0.000
376	A	383	LYS	1	0.775	0.860	33.264	-0.084	-0.084	0.000	0.000	0.000	0.000
377	A	384	ILE	0	0.021	0.015	33.438	0.006	0.006	0.000	0.000	0.000	0.000
378	A	385	VAL	0	-0.032	-0.007	30.986	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	SER	0	-0.012	-0.004	28.826	0.001	0.001	0.000	0.000	0.000	0.000
380	A	387	PHE	0	0.026	0.014	28.386	0.008	0.008	0.000	0.000	0.000	0.000
381	A	388	ILE	0	-0.011	-0.016	29.457	0.003	0.003	0.000	0.000	0.000	0.000
382	A	389	GLU	-1	-0.825	-0.885	22.874	0.034	0.034	0.000	0.000	0.000	0.000
383	A	390	LYS	1	0.810	0.897	24.804	-0.173	-0.173	0.000	0.000	0.000	0.000
384	A	391	PHE	0	0.003	-0.018	25.149	0.016	0.016	0.000	0.000	0.000	0.000
385	A	392	LYS	1	0.808	0.911	22.614	-0.019	-0.019	0.000	0.000	0.000	0.000
386	A	393	GLY	0	0.075	0.027	25.287	0.010	0.010	0.000	0.000	0.000	0.000
387	A	394	VAL	0	-0.054	-0.009	25.780	0.002	0.002	0.000	0.000	0.000	0.000
388	A	395	GLY	0	0.065	0.049	27.315	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	396	GLY	0	0.087	0.039	30.439	0.011	0.011	0.000	0.000	0.000	0.000
390	A	397	LYS	1	0.849	0.918	33.665	-0.027	-0.027	0.000	0.000	0.000	0.000
391	A	398	ILE	0	0.053	0.037	34.736	0.004	0.004	0.000	0.000	0.000	0.000

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