FMO DATABASE

FMODB ID: 6N3NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6475225.205008
FMO2-HF: Nuclear repulsion	6319572.921664
FMO2-HF: Total energy	-155652.283344
FMO2-MP2: Total energy	-156112.076874

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.
-38.257	-32.291	16.785	-10.449	-12.301	-0.092

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 : -0.104 / q_NPA : -0.074

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	0.016	0.001	2.984	0.846	3.131	0.015	-1.086	-1.213	0.002
4	A	9	LYS	1	0.845	0.893	3.132	-2.279	-1.205	0.105	-0.475	-0.705	-0.004
5	A	10	GLY	0	0.083	0.056	5.202	0.636	0.704	-0.001	-0.002	-0.064	0.000
6	A	11	GLU	-1	-0.831	-0.921	1.750	-34.149	-34.750	15.892	-8.020	-7.272	-0.093
7	A	12	GLU	-1	-0.815	-0.898	3.140	-2.129	-0.096	0.550	-0.550	-2.033	0.003
8	A	13	LEU	0	-0.013	0.012	5.093	0.503	0.640	-0.001	-0.012	-0.124	0.000
9	A	14	PHE	0	0.016	-0.004	6.879	0.224	0.224	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.092	-0.051	2.788	-0.988	-0.409	0.227	-0.245	-0.561	0.000
11	A	16	GLY	0	0.009	0.002	5.593	0.535	0.535	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.054	-0.019	9.272	-0.213	-0.213	0.000	0.000	0.000	0.000
13	A	18	VAL	0	-0.002	0.010	11.350	0.109	0.109	0.000	0.000	0.000	0.000
14	A	19	PRO	0	-0.012	-0.013	14.130	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.004	-0.002	16.740	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.019	-0.006	19.680	0.052	0.052	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.026	-0.015	22.570	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.840	-0.908	25.028	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.023	-0.016	28.058	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.824	-0.870	30.608	-0.164	-0.164	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.010	-0.012	33.484	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.826	-0.892	35.822	-0.142	-0.142	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.046	0.029	37.961	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.034	-0.032	40.493	0.001	0.001	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.002	0.011	42.970	0.007	0.007	0.000	0.000	0.000	0.000
26	A	31	HIS	0	-0.011	-0.006	42.598	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.850	0.904	40.397	0.143	0.143	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.045	-0.032	34.376	0.007	0.007	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.020	-0.006	35.152	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.088	-0.049	30.882	0.011	0.011	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.015	0.006	29.720	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.017	-0.022	27.459	0.009	0.009	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.909	-0.945	24.241	-0.163	-0.163	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.020	0.002	22.228	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.864	-0.914	17.093	-0.197	-0.197	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.067	0.027	15.672	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.839	-0.917	10.589	-0.503	-0.503	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.039	0.020	8.730	0.021	0.021	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.067	-0.033	7.802	-0.269	-0.269	0.000	0.000	0.000	0.000
40	A	45	TYR	0	-0.040	-0.037	9.278	0.134	0.134	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.034	0.010	12.248	0.087	0.087	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.818	0.909	13.966	0.323	0.323	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.039	0.012	15.755	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.037	-0.027	18.535	0.052	0.052	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.006	0.012	20.748	0.008	0.008	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.797	0.892	23.835	0.123	0.123	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.057	0.020	24.600	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.030	-0.031	29.763	0.016	0.016	0.000	0.000	0.000	0.000
49	A	54	CYS	0	-0.020	0.006	33.332	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.004	-0.003	34.282	0.012	0.012	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.036	0.026	36.991	0.006	0.006	0.000	0.000	0.000	0.000
52	A	57	GLY	0	-0.033	-0.018	39.614	0.007	0.007	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.786	0.880	39.834	0.125	0.125	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.039	0.022	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.014	0.014	38.645	0.005	0.005	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.030	0.021	36.226	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	PRO	0	0.036	0.019	36.925	0.000	0.000	0.000	0.000	0.000	0.000
58	A	63	TRP	0	0.007	-0.010	31.615	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	64	PRO	0	0.056	0.016	31.658	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	65	THR	0	-0.056	-0.027	31.136	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.036	0.021	30.445	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.017	0.027	25.950	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.065	-0.063	24.779	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.030	-0.002	24.490	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	70	PHE	0	0.071	0.030	24.730	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	72	GYS	1	-0.063	0.001	21.126	0.373	0.373	0.000	0.000	0.000	0.000
67	A	74	VAL	-1	0.143	0.073	17.152	-0.614	-0.614	0.000	0.000	0.000	0.000
68	A	75	GLN	0	-0.036	-0.037	16.143	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	76	CYS	0	-0.004	0.032	12.062	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	77	PHE	0	0.034	0.003	11.100	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	78	SER	0	-0.044	-0.036	12.574	0.100	0.100	0.000	0.000	0.000	0.000
72	A	79	ARG	1	0.812	0.868	10.489	0.375	0.375	0.000	0.000	0.000	0.000
73	A	80	TYR	0	0.006	-0.020	8.694	0.248	0.248	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.010	-0.003	8.577	-0.412	-0.412	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.787	-0.874	7.148	-1.432	-1.432	0.000	0.000	0.000	0.000
76	A	83	HIS	1	0.822	0.902	7.830	0.535	0.535	0.000	0.000	0.000	0.000
77	A	84	MET	0	-0.077	-0.035	9.319	0.126	0.126	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.874	0.937	4.081	4.128	4.329	-0.001	-0.022	-0.178	0.000
79	A	86	ARG	1	0.878	0.944	6.980	0.461	0.461	0.000	0.000	0.000	0.000
80	A	87	HIS	0	-0.033	-0.025	8.224	0.166	0.166	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.768	-0.866	7.925	-2.573	-2.573	0.000	0.000	0.000	0.000
82	A	89	PHE	0	0.021	0.002	9.423	-0.256	-0.256	0.000	0.000	0.000	0.000
83	A	90	PHE	0	0.007	0.014	11.759	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	91	LYS	1	0.810	0.894	6.757	2.881	2.881	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.058	-0.040	7.704	0.167	0.167	0.000	0.000	0.000	0.000
86	A	93	ALA	0	-0.001	0.008	8.683	0.102	0.102	0.000	0.000	0.000	0.000
87	A	94	MET	0	-0.082	0.019	9.855	0.304	0.304	0.000	0.000	0.000	0.000
88	A	95	PRO	0	0.001	-0.013	10.020	-0.183	-0.183	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.892	-0.965	12.984	-0.733	-0.733	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.065	0.007	14.494	0.080	0.080	0.000	0.000	0.000	0.000
91	A	98	TYR	0	-0.069	-0.036	14.536	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.022	0.017	17.715	0.050	0.050	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.003	-0.019	20.114	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.894	-0.949	22.383	-0.349	-0.349	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.797	0.851	22.560	0.467	0.467	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.035	-0.009	28.259	0.030	0.030	0.000	0.000	0.000	0.000
97	A	104	ILE	0	-0.017	-0.007	29.002	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.014	-0.012	32.648	0.017	0.017	0.000	0.000	0.000	0.000
99	A	106	PHE	0	-0.010	-0.003	33.747	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.825	0.889	37.702	0.167	0.167	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.828	-0.890	40.163	-0.146	-0.146	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.762	-0.903	40.982	-0.145	-0.145	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.035	0.027	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.034	-0.010	36.779	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.030	-0.021	32.693	0.012	0.012	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.839	0.917	32.586	0.212	0.212	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.002	-0.009	28.772	0.011	0.011	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.861	0.933	25.463	0.346	0.346	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.028	0.019	23.814	0.025	0.025	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.824	-0.891	21.717	-0.405	-0.405	0.000	0.000	0.000	0.000
111	A	118	VAL	0	0.006	0.010	16.875	0.039	0.039	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.877	0.931	16.288	0.313	0.313	0.000	0.000	0.000	0.000
113	A	120	PHE	0	0.015	0.009	11.919	0.040	0.040	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.858	-0.904	16.741	-0.288	-0.288	0.000	0.000	0.000	0.000
115	A	122	GLY	0	0.022	0.013	18.786	0.048	0.048	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.922	-0.962	15.957	0.016	0.016	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.082	-0.063	17.065	0.028	0.028	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.021	0.015	14.850	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.012	-0.026	17.389	0.044	0.044	0.000	0.000	0.000	0.000
120	A	127	ASN	0	0.019	-0.002	20.148	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.818	0.899	22.266	0.298	0.298	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.038	-0.023	25.423	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.921	-0.947	27.763	-0.219	-0.219	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.025	-0.026	30.742	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	132	LYS	1	0.824	0.903	33.213	0.185	0.185	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.023	-0.018	36.356	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	134	ILE	0	-0.069	-0.040	38.296	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.836	-0.932	41.225	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.036	0.011	37.456	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.846	0.923	43.568	0.130	0.130	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.873	-0.945	45.793	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.869	-0.919	47.804	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.014	-0.010	45.013	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.004	-0.027	41.410	0.011	0.011	0.000	0.000	0.000	0.000
135	A	142	ILE	0	-0.015	0.005	38.117	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.003	-0.006	40.777	0.002	0.002	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.009	0.016	43.509	0.006	0.006	0.000	0.000	0.000	0.000
138	A	145	HIS	0	-0.175	-0.091	40.459	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.909	0.972	42.376	0.120	0.120	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.038	-0.010	36.779	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	GLU	-1	-0.791	-0.870	37.533	-0.135	-0.135	0.000	0.000	0.000	0.000
142	A	149	TYR	0	-0.069	-0.058	32.937	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	150	ASN	0	-0.093	-0.072	33.071	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.005	-0.020	27.396	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	152	ASN	0	-0.036	-0.009	30.126	0.016	0.016	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.831	-0.897	25.609	-0.309	-0.309	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.014	0.007	24.975	0.034	0.034	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.003	0.008	22.909	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	156	VAL	0	-0.019	-0.009	20.698	0.023	0.023	0.000	0.000	0.000	0.000
150	A	157	TYR	0	0.027	0.006	20.919	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.004	0.001	17.001	0.013	0.013	0.000	0.000	0.000	0.000
152	A	159	MET	0	-0.030	-0.020	20.191	0.031	0.031	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.028	0.012	19.043	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	161	ASP	-1	-0.818	-0.907	20.052	-0.406	-0.406	0.000	0.000	0.000	0.000
155	A	162	LYS	1	0.949	0.979	17.725	0.742	0.742	0.000	0.000	0.000	0.000
156	A	163	GLN	0	0.004	0.021	21.582	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.836	0.907	22.048	0.464	0.464	0.000	0.000	0.000	0.000
158	A	165	ASN	0	0.030	0.018	16.762	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.089	0.033	17.752	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	167	THR	0	-0.083	-0.024	16.530	0.006	0.006	0.000	0.000	0.000	0.000
161	A	168	LYS	1	0.864	0.930	19.575	0.544	0.544	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.002	0.011	21.686	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	170	ILE	0	-0.005	-0.005	23.609	0.032	0.032	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.011	-0.008	24.451	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.002	-0.006	27.762	0.012	0.012	0.000	0.000	0.000	0.000
166	A	173	VAL	0	-0.046	-0.014	28.059	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	174	HIS	0	-0.015	-0.017	30.555	0.025	0.025	0.000	0.000	0.000	0.000
168	A	175	HIS	0	0.002	0.000	30.969	0.005	0.005	0.000	0.000	0.000	0.000
169	A	176	ASN	0	0.044	0.016	34.801	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	ILE	0	-0.037	-0.022	37.583	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.947	-0.978	41.099	-0.108	-0.108	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.947	-0.973	43.025	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	180	GLY	0	-0.038	-0.020	43.789	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.022	-0.003	42.600	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	VAL	0	-0.027	-0.020	36.283	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	183	GLN	0	-0.041	-0.014	37.324	0.012	0.012	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.031	-0.006	35.618	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	185	ALA	0	0.074	0.033	32.882	0.009	0.009	0.000	0.000	0.000	0.000
179	A	186	ASP	-1	-0.841	-0.899	31.827	-0.272	-0.272	0.000	0.000	0.000	0.000
180	A	187	HIS	0	-0.008	0.013	27.048	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	188	TYR	0	0.002	-0.010	28.429	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	189	GLN	0	0.018	0.004	21.012	0.052	0.052	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.063	-0.051	23.271	0.023	0.023	0.000	0.000	0.000	0.000
184	A	191	ASN	0	0.020	0.013	18.861	0.054	0.054	0.000	0.000	0.000	0.000
185	A	192	THR	0	-0.007	-0.007	19.869	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	193	PRO	0	0.013	0.013	16.001	0.006	0.006	0.000	0.000	0.000	0.000
187	A	194	ILE	0	-0.029	-0.008	17.571	0.075	0.075	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.022	0.015	17.724	0.072	0.072	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.968	-0.985	17.434	-0.576	-0.576	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.004	0.018	14.083	0.006	0.006	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.073	-0.039	11.002	0.009	0.009	0.000	0.000	0.000	0.000
192	A	199	VAL	0	0.032	0.014	10.915	-0.218	-0.218	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.050	-0.023	6.787	0.127	0.127	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.022	-0.013	11.297	0.129	0.129	0.000	0.000	0.000	0.000
195	A	202	PRO	0	-0.036	0.003	13.741	0.046	0.046	0.000	0.000	0.000	0.000
196	A	203	ASP	-1	-0.829	-0.916	14.795	-0.609	-0.609	0.000	0.000	0.000	0.000
197	A	204	ASN	0	-0.004	-0.016	17.006	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	205	HIS	0	-0.002	0.016	15.010	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	206	TYR	0	0.020	0.013	18.574	0.039	0.039	0.000	0.000	0.000	0.000
200	A	207	LEU	0	0.015	0.012	14.799	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	208	HIS	0	-0.042	-0.028	18.488	0.046	0.046	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.027	-0.027	19.334	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.046	-0.037	21.532	0.023	0.023	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.009	-0.037	22.848	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.001	0.000	25.348	0.024	0.024	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.001	0.005	27.540	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	214	SER	0	-0.003	-0.003	29.244	0.018	0.018	0.000	0.000	0.000	0.000
208	A	215	LYS	1	0.874	0.938	31.801	0.126	0.126	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.725	-0.854	32.285	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.045	-0.026	34.001	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	ASN	0	-0.060	-0.035	34.964	0.013	0.013	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.840	-0.884	34.609	-0.089	-0.089	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.967	0.973	37.085	0.054	0.054	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.863	0.929	34.778	0.098	0.098	0.000	0.000	0.000	0.000
215	A	222	ASP	-1	-0.752	-0.857	37.973	-0.134	-0.134	0.000	0.000	0.000	0.000
216	A	223	HIS	0	0.009	0.003	33.063	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	224	MET	0	-0.016	0.027	28.388	0.004	0.004	0.000	0.000	0.000	0.000
218	A	225	VAL	0	0.009	0.006	27.563	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.018	-0.007	23.827	0.004	0.004	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.007	0.013	21.630	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.802	-0.882	20.114	-0.437	-0.437	0.000	0.000	0.000	0.000
222	A	229	PHE	0	-0.001	0.004	17.542	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	230	VAL	0	0.013	0.007	16.007	0.031	0.031	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.018	0.014	14.777	-0.121	-0.121	0.000	0.000	0.000	0.000
225	A	232	ALA	0	-0.013	0.009	13.230	0.085	0.085	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.028	-0.031	15.141	0.034	0.034	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.053	0.020	17.478	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	235	ILE	0	-0.016	-0.011	14.469	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	THR	0	-0.064	-0.029	17.624	0.016	0.016	0.000	0.000	0.000	0.000
230	A	237	HIS	0	0.001	-0.003	20.227	0.042	0.042	0.000	0.000	0.000	0.000
231	A	238	GLY	0	-0.021	-0.018	23.925	0.012	0.012	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.026	-0.003	22.639	0.004	0.004	0.000	0.000	0.000	0.000
233	A	240	ASP	-1	-0.900	-0.940	26.127	-0.122	-0.122	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.993	-0.991	25.201	-0.079	-0.079	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.044	-0.021	25.817	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	243	TYR	0	0.068	0.022	16.554	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.816	0.893	21.727	0.111	0.111	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.810	-0.868	14.791	-0.544	-0.544	0.000	0.000	0.000	0.000
239	A	246	PHE	0	0.019	0.003	16.442	0.006	0.006	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.746	-0.878	17.625	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	248	ILE	0	0.053	0.028	15.449	0.033	0.033	0.000	0.000	0.000	0.000
242	A	249	ASN	0	-0.078	-0.052	11.059	-0.054	-0.054	0.000	0.000	0.000	0.000
243	A	250	LEU	0	-0.015	-0.002	13.997	0.120	0.120	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.802	-0.921	16.485	0.141	0.141	0.000	0.000	0.000	0.000
245	A	252	TYR	0	-0.040	-0.018	7.175	-0.170	-0.170	0.000	0.000	0.000	0.000
246	A	253	ILE	0	-0.035	-0.021	11.384	0.152	0.152	0.000	0.000	0.000	0.000
247	A	254	LEU	0	-0.012	-0.013	13.211	0.108	0.108	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.015	-0.007	14.914	0.009	0.009	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.022	-0.017	8.561	0.038	0.038	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.001	-0.013	12.451	0.067	0.067	0.000	0.000	0.000	0.000
251	A	258	PHE	0	0.017	0.028	15.560	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.836	-0.892	12.138	0.377	0.377	0.000	0.000	0.000	0.000
253	A	260	HIS	0	-0.017	-0.021	9.391	0.371	0.371	0.000	0.000	0.000	0.000
254	A	261	ASN	0	-0.044	-0.005	14.397	-0.034	-0.034	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.937	0.945	16.429	-0.351	-0.351	0.000	0.000	0.000	0.000
256	A	263	GLN	0	-0.022	-0.048	17.683	0.033	0.033	0.000	0.000	0.000	0.000
257	A	264	ASN	0	-0.037	-0.003	16.884	-0.095	-0.095	0.000	0.000	0.000	0.000
258	A	265	LYS	1	0.916	0.957	10.751	-1.617	-1.617	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.016	0.002	16.912	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	267	LYS	1	0.823	0.912	19.487	-0.427	-0.427	0.000	0.000	0.000	0.000
261	A	268	GLY	0	0.025	0.016	19.594	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	269	GLU	-1	-0.783	-0.884	14.265	1.105	1.105	0.000	0.000	0.000	0.000
263	A	270	MET	0	-0.062	0.000	14.384	0.220	0.220	0.000	0.000	0.000	0.000
264	A	271	ILE	0	-0.006	-0.001	15.117	0.047	0.047	0.000	0.000	0.000	0.000
265	A	272	GLU	-1	-0.925	-0.965	14.153	1.082	1.082	0.000	0.000	0.000	0.000
266	A	273	GLU	-1	-0.802	-0.880	8.388	2.985	2.985	0.000	0.000	0.000	0.000
267	A	274	VAL	0	0.013	0.004	11.491	0.046	0.046	0.000	0.000	0.000	0.000
268	A	275	LYS	1	0.872	0.927	13.491	-0.702	-0.702	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.854	0.916	4.429	-5.323	-5.133	-0.001	-0.037	-0.151	0.000
270	A	277	LEU	0	0.034	0.018	7.060	-0.165	-0.165	0.000	0.000	0.000	0.000
271	A	278	ILE	0	-0.015	-0.010	9.737	-0.353	-0.353	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.807	0.875	11.309	-0.836	-0.836	0.000	0.000	0.000	0.000
273	A	280	SER	0	0.024	0.015	6.664	0.081	0.081	0.000	0.000	0.000	0.000
274	A	281	SER	0	-0.001	0.018	8.677	-0.377	-0.377	0.000	0.000	0.000	0.000
275	A	282	LEU	0	0.009	0.006	11.076	0.115	0.115	0.000	0.000	0.000	0.000
276	A	283	GLY	0	0.013	0.010	14.224	0.030	0.030	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.023	-0.040	15.449	0.034	0.034	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.876	0.935	11.945	0.030	0.030	0.000	0.000	0.000	0.000
279	A	286	ALA	0	0.002	0.007	17.374	0.047	0.047	0.000	0.000	0.000	0.000
280	A	287	LYS	1	0.824	0.907	19.575	-0.079	-0.079	0.000	0.000	0.000	0.000
281	A	288	GLU	-1	-0.809	-0.856	16.627	0.581	0.581	0.000	0.000	0.000	0.000
282	A	289	GLY	0	-0.008	-0.014	18.693	0.033	0.033	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.003	-0.001	22.130	0.002	0.002	0.000	0.000	0.000	0.000
284	A	291	VAL	0	0.035	0.021	17.515	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	292	VAL	0	-0.030	-0.024	18.532	0.023	0.023	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.852	-0.925	20.815	0.277	0.277	0.000	0.000	0.000	0.000
287	A	294	PHE	0	0.029	0.016	21.018	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	295	ILE	0	-0.038	-0.007	18.340	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	296	GLN	0	-0.036	-0.031	21.815	0.022	0.022	0.000	0.000	0.000	0.000
290	A	297	GLN	0	-0.096	-0.046	24.516	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	298	THR	0	-0.027	-0.021	24.373	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	299	ASN	0	-0.018	-0.012	25.052	0.048	0.048	0.000	0.000	0.000	0.000
293	A	300	LEU	0	0.036	0.002	19.689	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	301	ASP	-1	-0.858	-0.908	23.263	0.343	0.343	0.000	0.000	0.000	0.000
295	A	302	ASP	-1	-0.988	-0.984	24.142	0.151	0.151	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.026	-0.003	23.760	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	304	PRO	0	-0.012	0.002	23.560	0.019	0.019	0.000	0.000	0.000	0.000
298	A	305	ASP	-1	-0.859	-0.920	21.590	0.105	0.105	0.000	0.000	0.000	0.000
299	A	306	LYS	1	0.825	0.896	13.925	-0.267	-0.267	0.000	0.000	0.000	0.000
300	A	307	ALA	0	0.019	0.014	19.749	0.008	0.008	0.000	0.000	0.000	0.000
301	A	308	SER	0	0.008	-0.017	22.694	0.008	0.008	0.000	0.000	0.000	0.000
302	A	309	ILE	0	0.009	0.004	19.294	0.008	0.008	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.022	-0.003	18.380	0.016	0.016	0.000	0.000	0.000	0.000
304	A	311	ASP	-1	-0.916	-0.954	22.029	0.081	0.081	0.000	0.000	0.000	0.000
305	A	312	ALA	0	0.016	0.010	24.908	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	313	PHE	0	-0.007	-0.003	22.220	0.004	0.004	0.000	0.000	0.000	0.000
307	A	314	PHE	0	0.037	0.005	22.281	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	315	THR	0	-0.042	-0.001	26.351	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	316	PHE	0	-0.019	-0.010	26.479	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.015	0.003	25.556	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	318	GLN	0	-0.011	-0.022	27.646	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	319	ARG	1	0.835	0.917	30.149	-0.174	-0.174	0.000	0.000	0.000	0.000
313	A	320	GLU	-1	-0.760	-0.840	28.401	0.173	0.173	0.000	0.000	0.000	0.000
314	A	321	GLN	0	-0.017	-0.017	30.405	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	322	GLN	0	-0.038	-0.035	31.849	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	323	ARG	1	0.773	0.852	30.550	-0.166	-0.166	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.786	-0.883	30.082	0.152	0.152	0.000	0.000	0.000	0.000
318	A	325	ALA	0	-0.013	0.007	34.225	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	326	GLU	-1	-0.799	-0.890	36.284	0.053	0.053	0.000	0.000	0.000	0.000
320	A	327	ALA	0	0.004	0.008	36.579	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	328	LEU	0	0.026	0.018	34.764	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	329	ILE	0	-0.029	-0.028	37.983	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	330	LYS	1	0.797	0.894	41.230	-0.068	-0.068	0.000	0.000	0.000	0.000
324	A	331	GLU	-1	-0.868	-0.910	37.642	0.096	0.096	0.000	0.000	0.000	0.000
325	A	332	GLU	-1	-0.819	-0.894	40.434	0.061	0.061	0.000	0.000	0.000	0.000
326	A	333	ASN	0	-0.084	-0.058	42.979	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	334	LEU	0	-0.025	-0.007	40.644	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	335	ASN	0	-0.045	-0.037	45.184	0.003	0.003	0.000	0.000	0.000	0.000
329	A	336	GLU	-1	-0.761	-0.857	44.389	0.049	0.049	0.000	0.000	0.000	0.000
330	A	337	ASP	-1	-0.883	-0.947	44.527	0.027	0.027	0.000	0.000	0.000	0.000
331	A	338	ALA	0	-0.010	-0.003	45.279	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	339	ALA	0	0.022	0.000	41.324	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	340	LYS	1	0.783	0.860	40.559	-0.050	-0.050	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.742	0.852	41.286	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	342	TYR	0	0.036	-0.004	38.084	0.000	0.000	0.000	0.000	0.000	0.000
336	A	343	ILE	0	0.024	0.024	35.130	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	344	ARG	1	0.927	0.960	35.635	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	345	THR	0	-0.096	-0.076	36.389	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	346	SER	0	-0.001	-0.021	33.997	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	347	LEU	0	-0.022	-0.008	30.812	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	348	LYS	1	0.890	0.954	31.636	0.006	0.006	0.000	0.000	0.000	0.000
342	A	349	ARG	1	0.878	0.941	33.163	0.052	0.052	0.000	0.000	0.000	0.000
343	A	350	GLU	-1	-0.793	-0.860	26.039	-0.094	-0.094	0.000	0.000	0.000	0.000
344	A	351	TYR	0	0.004	0.015	29.053	0.000	0.000	0.000	0.000	0.000	0.000
345	A	352	ALA	0	0.041	0.034	31.590	0.001	0.001	0.000	0.000	0.000	0.000
346	A	353	THR	0	-0.013	-0.027	34.401	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	354	GLU	-1	-0.855	-0.930	37.142	0.013	0.013	0.000	0.000	0.000	0.000
348	A	355	ASN	0	0.008	0.015	39.236	0.004	0.004	0.000	0.000	0.000	0.000
349	A	356	GLY	0	0.011	0.011	42.040	0.002	0.002	0.000	0.000	0.000	0.000
350	A	357	THR	0	-0.028	-0.044	44.910	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	GLU	-1	-0.776	-0.869	42.020	0.002	0.002	0.000	0.000	0.000	0.000
352	A	359	LEU	0	0.054	0.046	39.691	0.004	0.004	0.000	0.000	0.000	0.000
353	A	360	ASN	0	0.015	0.011	42.559	0.006	0.006	0.000	0.000	0.000	0.000
354	A	361	GLU	-1	-0.793	-0.867	46.002	0.005	0.005	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.034	-0.013	41.912	0.004	0.004	0.000	0.000	0.000	0.000
356	A	363	LEU	0	-0.013	0.006	43.234	0.005	0.005	0.000	0.000	0.000	0.000
357	A	364	PRO	0	0.010	0.034	46.273	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	365	LYS	1	0.922	0.929	49.263	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.009	0.010	50.269	0.000	0.000	0.000	0.000	0.000	0.000
360	A	367	SER	0	-0.003	-0.009	44.632	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.017	0.007	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	369	LEU	0	0.008	0.020	40.606	0.003	0.003	0.000	0.000	0.000	0.000
363	A	370	ASN	0	0.015	0.000	44.723	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	371	PRO	0	-0.037	-0.014	42.544	0.005	0.005	0.000	0.000	0.000	0.000
365	A	372	GLN	0	-0.003	-0.012	42.550	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	373	TYR	0	0.011	0.011	40.395	0.000	0.000	0.000	0.000	0.000	0.000
367	A	374	LYS	1	0.894	0.961	36.443	-0.067	-0.067	0.000	0.000	0.000	0.000
368	A	375	THR	0	0.035	0.001	42.441	0.001	0.001	0.000	0.000	0.000	0.000
369	A	376	LYS	1	0.937	0.953	42.611	-0.045	-0.045	0.000	0.000	0.000	0.000
370	A	377	LYS	1	0.860	0.934	41.982	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	378	GLN	0	0.102	0.062	39.228	0.004	0.004	0.000	0.000	0.000	0.000
372	A	379	ALA	0	-0.053	-0.026	38.024	0.004	0.004	0.000	0.000	0.000	0.000
373	A	380	VAL	0	0.051	0.026	37.798	0.005	0.005	0.000	0.000	0.000	0.000
374	A	381	PHE	0	0.014	0.002	34.723	0.003	0.003	0.000	0.000	0.000	0.000
375	A	382	GLN	0	0.019	-0.002	33.890	0.008	0.008	0.000	0.000	0.000	0.000
376	A	383	LYS	1	0.773	0.876	32.772	-0.074	-0.074	0.000	0.000	0.000	0.000
377	A	384	ILE	0	0.022	0.007	32.905	0.005	0.005	0.000	0.000	0.000	0.000
378	A	385	VAL	0	0.002	-0.004	30.482	0.000	0.000	0.000	0.000	0.000	0.000
379	A	386	SER	0	-0.022	0.006	28.366	0.001	0.001	0.000	0.000	0.000	0.000
380	A	387	PHE	0	0.018	0.007	28.030	0.006	0.006	0.000	0.000	0.000	0.000
381	A	388	ILE	0	-0.030	-0.019	29.026	0.003	0.003	0.000	0.000	0.000	0.000
382	A	389	GLU	-1	-0.817	-0.884	22.390	0.006	0.006	0.000	0.000	0.000	0.000
383	A	390	LYS	1	0.841	0.911	24.385	-0.167	-0.167	0.000	0.000	0.000	0.000
384	A	391	PHE	0	-0.007	-0.013	24.824	0.014	0.014	0.000	0.000	0.000	0.000
385	A	392	LYS	1	0.829	0.913	21.946	0.013	0.013	0.000	0.000	0.000	0.000
386	A	393	GLY	0	0.083	0.032	24.772	0.012	0.012	0.000	0.000	0.000	0.000
387	A	394	VAL	0	-0.066	-0.013	25.796	0.006	0.006	0.000	0.000	0.000	0.000
388	A	395	GLY	0	0.047	0.039	27.333	0.000	0.000	0.000	0.000	0.000	0.000
389	A	396	GLY	0	0.083	0.044	30.488	0.012	0.012	0.000	0.000	0.000	0.000
390	A	397	LYS	1	0.852	0.914	33.586	-0.028	-0.028	0.000	0.000	0.000	0.000
391	A	398	ILE	0	0.022	0.028	34.227	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)