FMO DATABASE

FMODB ID: 3777L

Calculation Name: 3ZHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZHE

Chain ID: A

ChEMBL ID:

UniProt ID: G5EF47

Base Structure: X-ray

Registration Date: 2023-09-27

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	399
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6959883.487899
FMO2-HF: Nuclear repulsion	6794513.653487
FMO2-HF: Total energy	-165369.834412
FMO2-MP2: Total energy	-165842.198302

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-31.75	-29.448	19.27	-10.653	-10.921	-0.091

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.015

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	4	SER	0	0.058	0.010	2.075	-6.432	-4.962	4.775	-2.887	-3.358	-0.015
4	A	5	ASP	-1	-0.790	-0.856	1.808	-34.608	-34.531	14.495	-7.588	-6.985	-0.077
5	A	6	GLU	-1	-0.818	-0.871	3.826	5.782	6.412	0.001	-0.169	-0.463	0.001
6	A	7	VAL	0	-0.005	-0.007	4.963	0.614	0.739	-0.001	-0.009	-0.115	0.000
7	A	8	THR	0	0.013	-0.009	7.367	0.653	0.653	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.757	-0.851	6.966	-1.057	-1.057	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.820	0.904	8.288	-0.246	-0.246	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.027	0.018	10.839	0.174	0.174	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.863	0.928	11.431	1.547	1.547	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.875	0.927	9.516	0.738	0.738	0.000	0.000	0.000	0.000
13	A	14	TYR	0	0.042	0.008	13.337	0.169	0.169	0.000	0.000	0.000	0.000
14	A	15	CYS	0	0.008	0.016	16.644	0.085	0.085	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.032	-0.033	16.599	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.040	-0.023	17.241	0.066	0.066	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.002	0.002	20.337	0.043	0.043	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.808	-0.887	21.322	-0.537	-0.537	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.896	0.965	22.959	0.241	0.241	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.030	0.001	21.761	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.037	0.006	26.181	0.025	0.025	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.087	-0.040	27.102	0.021	0.021	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.027	-0.016	29.184	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.875	-0.895	27.579	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	26	ASN	0	0.070	0.027	31.625	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.036	0.005	31.336	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.027	-0.013	31.166	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.043	-0.036	28.661	0.020	0.020	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.030	0.006	28.174	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.006	0.004	23.777	0.013	0.013	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.027	0.019	23.921	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.031	0.023	24.609	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.063	-0.021	20.677	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.005	-0.013	19.060	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.862	0.919	20.209	0.044	0.044	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.924	0.956	19.876	-0.203	-0.203	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.826	0.909	15.740	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.019	0.008	16.702	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.860	0.887	17.533	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	41	LYN	0	0.026	0.041	16.447	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.083	-0.055	11.292	0.069	0.069	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.030	0.017	13.178	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.081	0.040	15.191	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.831	-0.899	10.542	0.480	0.480	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.080	-0.051	10.447	-0.187	-0.187	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.005	-0.003	12.226	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.804	0.897	11.053	-0.382	-0.382	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.797	0.914	7.770	1.745	1.745	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.867	-0.919	12.040	-0.660	-0.660	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.024	-0.003	13.186	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.838	-0.912	15.782	-0.547	-0.547	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.028	0.024	15.164	0.071	0.071	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.063	-0.013	17.128	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.012	0.004	18.367	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.044	-0.019	15.877	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.024	0.018	18.191	0.046	0.046	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.010	-0.008	20.664	0.082	0.082	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.843	0.923	19.080	0.697	0.697	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.025	0.003	19.628	0.035	0.035	0.000	0.000	0.000	0.000
60	A	61	TRP	0	0.025	0.017	21.980	0.050	0.050	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.008	-0.007	25.420	0.034	0.034	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.043	-0.029	21.414	0.028	0.028	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.001	0.006	24.359	0.025	0.025	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.056	-0.053	24.480	0.029	0.029	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.006	0.004	28.547	0.014	0.014	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.022	0.004	27.684	0.029	0.029	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.021	0.003	27.756	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	PHE	0	0.008	0.010	30.852	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.020	0.005	33.529	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.024	-0.022	30.240	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.024	0.009	35.031	0.011	0.011	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.021	0.000	36.832	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.804	0.906	37.089	0.162	0.162	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.843	-0.918	39.199	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.816	0.884	41.292	0.067	0.067	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.835	-0.906	42.581	-0.057	-0.057	0.000	0.000	0.000	0.000
77	A	78	LYN	0	-0.045	0.020	38.417	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ASN	0	-0.030	-0.031	42.243	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.029	-0.013	37.772	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.072	0.037	42.131	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.049	0.003	40.531	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.070	0.041	39.638	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.013	0.022	39.354	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.018	0.007	33.505	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.043	-0.002	35.228	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.036	0.019	35.273	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	MET	0	-0.037	-0.008	31.237	0.008	0.008	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.008	-0.020	29.935	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	CYS	0	-0.058	-0.014	30.638	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.042	0.022	31.250	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.807	-0.871	26.609	-0.066	-0.066	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.003	-0.010	25.399	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.002	0.002	26.962	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.822	-0.871	22.666	0.025	0.025	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.033	-0.019	19.739	0.025	0.025	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.042	-0.011	23.876	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.052	-0.026	26.482	0.012	0.012	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.074	-0.015	20.121	0.028	0.028	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.008	-0.004	22.337	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.840	-0.929	18.327	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.757	-0.891	19.662	-0.212	-0.212	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.816	0.912	16.673	0.148	0.148	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.032	-0.029	17.532	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.054	0.032	23.275	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.037	0.022	26.490	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.009	0.005	23.217	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.011	-0.018	20.879	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.025	-0.021	27.449	0.025	0.025	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.027	-0.010	30.165	0.008	0.008	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.039	-0.022	24.989	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.023	0.012	29.537	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.043	0.022	32.518	0.012	0.012	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.822	-0.870	32.236	-0.187	-0.187	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.026	-0.024	29.891	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	HIS	0	0.030	-0.016	35.488	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.853	0.927	35.931	0.158	0.158	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.059	-0.040	34.226	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.015	0.022	38.760	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.019	0.016	42.099	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.840	-0.931	45.741	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.926	-0.960	48.199	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.941	-0.961	45.202	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.025	0.007	46.353	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	GLN	0	0.005	-0.015	40.159	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.808	0.906	42.133	0.083	0.083	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.030	-0.019	42.664	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.003	-0.006	39.397	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.002	0.007	38.304	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.013	0.009	38.600	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.035	0.030	39.998	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.030	0.015	32.915	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.013	-0.035	34.423	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.006	-0.014	36.208	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.869	0.926	32.723	0.071	0.071	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.005	-0.008	31.928	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.002	0.001	32.356	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.867	-0.896	34.766	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.079	-0.034	29.466	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.778	-0.887	28.705	-0.246	-0.246	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.008	0.008	30.889	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.003	-0.007	29.977	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.010	-0.016	27.583	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.033	0.009	31.949	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.790	0.861	30.028	0.234	0.234	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.033	0.020	34.012	0.010	0.010	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.034	0.018	35.745	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	HIS	0	-0.009	-0.006	38.157	0.014	0.014	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.016	-0.007	36.805	0.007	0.007	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.014	-0.004	39.405	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.019	-0.008	41.684	0.008	0.008	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.026	-0.007	43.046	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.035	-0.042	40.662	0.006	0.006	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.778	0.874	44.502	0.088	0.088	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.027	-0.004	46.947	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.839	-0.879	48.824	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.043	-0.012	47.488	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.060	0.025	51.577	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.022	0.005	51.768	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.033	0.011	51.359	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.007	0.000	48.769	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.911	0.972	47.255	0.092	0.092	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.016	-0.003	46.561	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.833	0.912	45.396	0.092	0.092	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.004	0.015	42.189	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.013	-0.010	41.721	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.018	-0.007	41.895	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.045	0.022	39.881	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.002	0.000	37.794	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.119	-0.074	37.539	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.018	0.013	38.061	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.002	0.031	34.086	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.807	-0.901	30.655	-0.251	-0.251	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.055	-0.018	28.664	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	175	PRO	0	-0.018	0.018	30.673	0.012	0.012	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.060	-0.055	33.452	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.910	0.941	30.832	0.299	0.299	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.823	0.913	35.792	0.221	0.221	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.066	0.024	38.719	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.023	-0.026	41.199	0.005	0.005	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.728	-0.842	40.913	-0.184	-0.184	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.027	0.026	44.148	0.008	0.008	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.005	-0.012	45.717	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.843	-0.908	47.479	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.002	-0.013	48.499	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.035	-0.019	49.141	0.006	0.006	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.806	0.895	50.071	0.139	0.139	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.040	-0.004	50.874	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.003	0.014	55.617	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLN	0	0.013	-0.005	54.631	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.796	0.865	58.962	0.072	0.072	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.831	-0.894	61.452	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.009	-0.005	61.739	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.077	0.046	60.386	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.793	-0.907	57.016	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.786	0.888	57.360	0.084	0.084	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.038	0.025	58.959	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.026	0.023	53.774	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.012	-0.011	53.829	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.802	-0.891	54.478	-0.096	-0.096	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.000	0.001	51.893	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.004	-0.004	49.115	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.015	-0.008	50.644	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.061	-0.036	52.065	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.012	-0.008	49.762	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.029	-0.009	45.506	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.067	-0.016	48.337	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.765	-0.851	48.104	-0.152	-0.152	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.824	0.905	49.985	0.142	0.142	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.010	-0.015	52.017	0.006	0.006	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.810	0.894	54.203	0.109	0.109	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.920	0.966	53.135	0.134	0.134	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.074	0.028	57.895	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.799	-0.885	60.126	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	215	TYR	0	0.038	0.030	53.124	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.038	0.022	58.210	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.012	-0.003	60.516	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.012	-0.015	58.974	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.039	0.017	59.238	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.024	-0.014	59.955	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.815	0.902	61.367	0.087	0.087	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.022	0.013	57.696	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.012	0.002	60.650	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.055	-0.034	62.647	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.796	-0.883	63.092	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.026	-0.006	57.362	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.834	0.926	63.255	0.064	0.064	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.001	0.006	66.135	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.766	-0.889	64.447	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.059	-0.036	61.718	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.828	-0.888	65.738	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.048	-0.017	69.220	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.752	0.859	65.846	0.061	0.061	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.033	-0.007	68.687	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	GLU	-1	-0.845	-0.945	64.696	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.076	-0.030	59.831	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.742	-0.837	56.855	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.049	0.021	58.484	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.008	-0.025	54.733	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.022	0.011	51.203	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.041	0.021	52.511	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	242	MET	0	0.011	0.016	53.476	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.042	-0.022	48.925	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.035	-0.042	48.906	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	245	CYS	0	-0.051	-0.030	49.304	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.801	0.885	44.970	0.100	0.100	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.003	0.011	43.403	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.029	0.007	45.188	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	SER	0	-0.040	-0.029	46.914	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.855	0.903	41.516	0.132	0.132	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.025	-0.013	41.035	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	252	ALA	0	0.000	-0.007	43.177	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	253	MET	0	-0.023	-0.005	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.775	0.876	34.620	0.222	0.222	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.853	0.933	39.736	0.188	0.188	0.000	0.000	0.000	0.000
255	A	256	PHE	0	-0.043	-0.014	41.801	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.074	0.040	44.014	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.054	0.018	44.987	0.007	0.007	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.005	-0.007	47.358	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.037	-0.030	47.652	0.005	0.005	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.049	0.027	47.076	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.027	0.013	49.158	0.007	0.007	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.034	-0.016	52.389	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.034	-0.010	50.918	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	PHE	0	0.031	0.019	51.623	0.005	0.005	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.824	-0.891	53.346	-0.082	-0.082	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.001	0.008	56.084	0.005	0.005	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.011	-0.006	51.996	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.002	-0.010	56.072	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.022	-0.023	57.804	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.028	-0.002	57.835	0.004	0.004	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.045	0.009	52.827	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.010	0.008	59.532	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.043	-0.025	62.570	0.004	0.004	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.001	-0.007	59.525	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.023	-0.006	58.345	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	SER	0	-0.029	0.003	64.057	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.841	0.890	66.520	0.052	0.052	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.089	-0.033	67.293	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	ILE	0	-0.004	0.016	64.522	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.008	-0.031	62.970	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.006	-0.011	59.274	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	LYS	1	0.864	0.919	57.004	0.039	0.039	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.057	-0.021	55.213	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.003	0.015	54.652	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.041	0.012	55.405	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.019	0.024	50.861	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.743	-0.831	49.199	-0.096	-0.096	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.023	0.018	51.435	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	290	ILE	0	0.034	0.011	49.801	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.027	-0.018	47.297	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.012	-0.011	47.853	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	ILE	0	-0.019	0.005	49.923	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.018	0.000	46.026	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.796	-0.877	44.456	-0.123	-0.123	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.036	-0.032	45.981	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.011	-0.005	48.221	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.829	-0.882	41.921	-0.131	-0.131	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.034	-0.018	43.703	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.044	-0.030	45.264	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.016	0.015	46.141	0.002	0.002	0.000	0.000	0.000	0.000
301	A	302	HIS	0	-0.012	-0.010	40.700	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.009	-0.007	41.697	0.002	0.002	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.740	-0.870	42.645	-0.159	-0.159	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.851	-0.932	42.276	-0.170	-0.170	0.000	0.000	0.000	0.000
305	A	306	GLN	0	-0.072	-0.033	42.853	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.797	0.907	40.305	0.179	0.179	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.002	-0.013	44.746	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.827	-0.895	47.317	-0.113	-0.113	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.019	0.025	46.756	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	311	HIS	0	0.024	-0.013	45.175	0.010	0.010	0.000	0.000	0.000	0.000
311	A	312	PHE	0	-0.012	-0.003	48.934	0.005	0.005	0.000	0.000	0.000	0.000
312	A	313	GLN	0	-0.050	-0.033	51.602	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.822	0.902	48.723	0.139	0.139	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.019	0.018	53.160	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	SER	0	0.014	0.007	55.775	0.005	0.005	0.000	0.000	0.000	0.000
316	A	317	VAL	0	0.065	0.019	59.588	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	PHE	0	0.022	0.022	62.162	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.023	0.018	57.609	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	LYS	1	0.841	0.913	56.290	0.093	0.093	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.034	-0.018	59.144	0.003	0.003	0.000	0.000	0.000	0.000
321	A	322	LYS	1	0.850	0.917	59.867	0.082	0.082	0.000	0.000	0.000	0.000
322	A	323	TRP	0	0.023	0.009	51.609	0.000	0.000	0.000	0.000	0.000	0.000
323	A	324	ASN	0	0.002	0.005	57.995	0.002	0.002	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.883	-0.939	59.972	-0.062	-0.062	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.015	-0.005	56.567	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	ASN	0	0.000	-0.025	54.799	0.001	0.001	0.000	0.000	0.000	0.000
327	A	328	ASP	-1	-0.814	-0.895	58.120	-0.057	-0.057	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.053	-0.018	61.548	0.003	0.003	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.004	-0.007	55.396	0.002	0.002	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.001	0.014	58.374	0.002	0.002	0.000	0.000	0.000	0.000
331	A	332	ASN	0	-0.027	-0.018	59.262	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	HIS	0	0.043	0.033	60.076	0.004	0.004	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.008	-0.001	55.016	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	ASN	0	-0.004	-0.019	58.810	0.003	0.003	0.000	0.000	0.000	0.000
335	A	336	SER	0	-0.006	0.001	61.460	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.056	-0.014	58.665	0.002	0.002	0.000	0.000	0.000	0.000
337	A	338	PHE	0	0.003	-0.020	54.241	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	THR	0	0.026	0.014	59.984	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	SER	0	-0.007	-0.012	63.215	0.001	0.001	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.087	-0.025	58.364	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.023	-0.004	57.295	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	LEU	0	0.034	0.003	53.027	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	THR	0	-0.040	-0.011	48.962	0.004	0.004	0.000	0.000	0.000	0.000
344	A	345	ILE	0	0.038	0.005	46.910	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.032	-0.020	43.026	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	PRO	0	0.014	0.006	44.272	0.003	0.003	0.000	0.000	0.000	0.000
347	A	348	SER	0	-0.011	-0.003	40.229	0.003	0.003	0.000	0.000	0.000	0.000
348	A	349	ILE	0	-0.017	0.007	41.421	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	SER	0	0.012	0.011	39.007	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	351	MET	0	0.043	0.017	40.503	0.004	0.004	0.000	0.000	0.000	0.000
351	A	352	THR	0	-0.011	-0.030	38.068	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	353	SER	0	0.017	0.007	40.683	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	354	PHE	0	0.037	0.026	44.110	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	355	LEU	0	0.007	0.010	38.530	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	356	LEU	0	-0.006	-0.005	39.822	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.009	-0.003	43.455	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	358	GLY	0	0.048	0.032	46.961	0.001	0.001	0.000	0.000	0.000	0.000
358	A	359	PRO	0	-0.033	-0.011	48.769	0.004	0.004	0.000	0.000	0.000	0.000
359	A	360	ILE	0	0.004	-0.023	51.048	0.002	0.002	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.034	-0.023	50.749	0.002	0.002	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.814	-0.918	53.200	-0.039	-0.039	0.000	0.000	0.000	0.000
362	A	363	PRO	0	-0.044	-0.005	52.400	0.003	0.003	0.000	0.000	0.000	0.000
363	A	364	ASN	0	0.001	-0.003	51.427	0.002	0.002	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.066	0.036	52.789	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.784	-0.880	48.909	-0.037	-0.037	0.000	0.000	0.000	0.000
366	A	367	PHE	0	-0.008	-0.012	45.673	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.025	0.006	48.806	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	369	SER	0	0.026	0.007	50.039	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	370	GLN	0	-0.021	0.000	43.111	0.002	0.002	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.014	-0.008	46.042	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	372	ILE	0	0.009	0.007	47.841	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	373	ASN	0	-0.049	-0.042	46.009	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	TYR	0	-0.074	-0.036	40.364	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	375	LEU	0	0.010	0.001	45.411	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	376	VAL	0	-0.032	-0.022	48.263	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	SER	0	-0.050	-0.029	43.346	0.001	0.001	0.000	0.000	0.000	0.000
377	A	378	VAL	0	-0.062	-0.022	43.966	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	379	GLU	-1	-0.930	-0.976	42.764	-0.128	-0.128	0.000	0.000	0.000	0.000
379	A	380	PHE	0	-0.035	-0.012	45.014	0.004	0.004	0.000	0.000	0.000	0.000
380	A	381	PRO	0	0.009	0.035	48.441	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	PRO	0	-0.008	-0.002	50.262	0.003	0.003	0.000	0.000	0.000	0.000
382	A	383	MET	0	-0.050	-0.022	53.034	0.005	0.005	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.792	-0.874	52.159	-0.064	-0.064	0.000	0.000	0.000	0.000
384	A	385	ILE	0	-0.002	-0.001	52.018	0.002	0.002	0.000	0.000	0.000	0.000
385	A	386	ILE	0	-0.034	-0.004	55.152	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	387	HIS	0	-0.033	-0.028	54.290	0.002	0.002	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.921	-0.958	57.522	-0.027	-0.027	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.785	0.877	58.577	0.031	0.031	0.000	0.000	0.000	0.000
389	A	390	GLU	-1	-0.920	-0.949	63.198	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.877	-0.944	65.345	-0.025	-0.025	0.000	0.000	0.000	0.000
391	A	392	SER	0	0.007	0.010	63.895	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	393	GLY	0	-0.019	-0.002	62.723	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	PRO	0	-0.030	-0.020	57.734	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	LEU	0	-0.001	0.003	53.535	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	LEU	0	0.011	0.008	57.934	0.002	0.002	0.000	0.000	0.000	0.000
396	A	397	ARG	1	0.791	0.847	56.720	0.064	0.064	0.000	0.000	0.000	0.000
397	A	398	ARG	1	0.833	0.902	50.300	0.070	0.070	0.000	0.000	0.000	0.000
398	A	399	ILE	0	-0.004	-0.008	52.085	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.010	0.022	55.368	-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:2:GLN)