FMO DATABASE

FMODB ID: 5NNJZ

Calculation Name: 3Q98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q98

Chain ID: A

ChEMBL ID:

UniProt ID: Q46803

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	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	389
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6785735.503037
FMO2-HF: Nuclear repulsion	6630617.868556
FMO2-HF: Total energy	-155117.634481
FMO2-MP2: Total energy	-155561.822709

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:1:MET)

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

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.
-32.678	-25.187	12.95	-7.07	-13.374	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.043

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	3	LYS	1	0.968	0.979	2.250	-7.189	-8.753	8.666	-2.407	-4.695	0.017
4	A	4	THR	0	0.071	0.041	2.562	-7.683	-5.367	1.653	-0.728	-3.242	-0.011
5	A	5	VAL	0	0.028	0.011	2.890	-1.771	-0.407	0.265	-0.581	-1.049	0.003
6	A	6	ASN	0	-0.042	-0.040	5.313	-1.333	-1.160	-0.001	-0.006	-0.166	0.000
7	A	7	GLU	-1	-0.985	-0.993	6.172	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.046	0.028	5.863	-0.180	-0.180	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.018	0.001	9.265	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.893	0.945	11.190	-0.978	-0.978	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.868	-0.920	12.459	0.128	0.128	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.017	-0.004	11.549	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.058	-0.045	15.060	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.117	-0.051	17.174	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.019	0.013	16.780	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.052	-0.028	20.298	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.047	-0.041	21.507	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.015	-0.033	23.764	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.023	-0.008	21.079	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.025	0.000	23.992	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.882	-0.930	25.512	0.141	0.141	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.807	0.896	26.990	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.763	-0.861	27.547	0.091	0.091	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.005	-0.001	21.948	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.012	-0.006	26.484	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.061	0.039	28.997	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.010	0.000	24.320	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.022	-0.005	26.763	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.858	-0.919	29.357	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.034	-0.005	24.973	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.016	-0.011	25.718	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.046	-0.002	23.823	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.765	-0.880	21.138	0.095	0.095	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.740	-0.833	20.204	0.111	0.111	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.046	-0.023	20.371	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.892	0.927	17.342	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.059	0.037	15.878	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.020	-0.006	15.324	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.007	-0.009	14.745	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.777	-0.865	11.480	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.010	-0.009	10.372	0.126	0.126	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.010	0.007	10.946	0.115	0.115	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.004	-0.016	8.300	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.001	0.007	6.317	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.008	0.000	6.662	0.639	0.639	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.857	0.941	8.116	0.865	0.865	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.014	-0.010	2.541	-1.281	-0.677	0.555	-0.442	-0.718	0.003
48	A	48	LEU	0	0.025	0.008	3.573	-0.134	0.454	0.022	-0.211	-0.400	-0.001
49	A	49	ARG	1	0.928	0.976	5.562	-0.568	-0.568	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.078	-0.044	4.411	-0.171	-0.120	-0.001	-0.004	-0.045	0.000
51	A	51	GLU	-1	-0.909	-0.948	2.338	-13.520	-9.563	1.792	-2.691	-3.058	-0.028
52	A	52	ASN	0	-0.100	-0.055	5.383	0.474	0.476	-0.001	0.000	-0.001	0.000
53	A	53	ILE	0	0.057	0.037	5.236	0.096	0.096	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.083	-0.050	8.840	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.035	-0.005	10.809	0.176	0.176	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.843	0.934	12.681	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.010	0.005	15.868	0.042	0.042	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.010	0.019	18.280	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.017	-0.018	21.671	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.076	-0.029	23.727	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.110	0.057	25.809	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.033	-0.022	26.456	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.027	0.003	25.992	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.005	-0.009	26.963	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.000	0.007	28.800	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.022	0.002	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.022	-0.019	30.189	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.849	0.899	34.903	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.648	-0.817	35.162	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.036	-0.004	37.453	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.051	-0.035	36.806	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.017	-0.003	32.428	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.828	0.883	30.947	0.125	0.125	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.004	0.005	25.728	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.922	0.956	25.877	0.060	0.060	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.037	0.001	22.609	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.016	0.021	20.429	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.066	0.017	20.366	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.041	0.016	21.964	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.040	-0.033	17.828	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.008	-0.003	17.339	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.002	0.015	18.279	0.043	0.043	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.041	-0.013	18.760	0.021	0.021	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.059	-0.025	11.929	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.036	0.025	15.317	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.040	-0.015	17.477	0.029	0.029	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	0.007	20.137	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.017	-0.009	22.923	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.039	-0.041	25.359	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.027	-0.017	27.065	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.817	-0.895	30.831	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.038	-0.005	32.705	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.966	-0.980	35.925	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	101	HIS	0	0.065	0.031	40.992	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.011	-0.003	42.367	0.003	0.003	0.000	0.000	0.000	0.000
96	A	103	GLU	-1	-0.891	-0.957	43.414	0.005	0.005	0.000	0.000	0.000	0.000
97	A	104	THR	0	0.003	0.005	43.949	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	VAL	0	-0.005	0.015	38.855	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.888	0.929	40.055	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	107	GLU	-1	-0.800	-0.894	40.975	0.033	0.033	0.000	0.000	0.000	0.000
101	A	108	THR	0	-0.036	-0.030	38.646	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.025	0.017	36.585	0.002	0.002	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.008	0.006	36.490	0.011	0.011	0.000	0.000	0.000	0.000
104	A	111	MET	0	-0.031	-0.004	38.025	0.003	0.003	0.000	0.000	0.000	0.000
105	A	112	ILE	0	-0.032	-0.014	34.395	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	SER	0	0.029	-0.026	33.358	0.004	0.004	0.000	0.000	0.000	0.000
107	A	114	PHE	0	-0.014	0.003	33.483	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	CYS	0	-0.018	-0.007	31.991	0.006	0.006	0.000	0.000	0.000	0.000
109	A	116	ALA	0	-0.001	0.021	29.552	0.004	0.004	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.810	-0.916	25.034	0.175	0.175	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.040	-0.027	24.569	0.009	0.009	0.000	0.000	0.000	0.000
112	A	119	ILE	0	0.031	0.027	26.731	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.003	0.012	27.581	0.003	0.003	0.000	0.000	0.000	0.000
114	A	121	ILE	0	-0.002	-0.008	28.311	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.798	0.895	30.378	0.049	0.049	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.823	-0.921	31.964	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.769	-0.879	35.137	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.088	-0.023	37.256	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	126	TYR	0	-0.001	-0.017	36.643	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	LEU	0	0.012	-0.009	41.811	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.043	0.041	42.840	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.044	-0.032	42.586	0.003	0.003	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.035	0.009	40.308	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	ASN	0	-0.030	-0.013	32.954	0.008	0.008	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.087	0.052	36.954	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	TYR	0	0.054	0.021	36.176	0.005	0.005	0.000	0.000	0.000	0.000
127	A	134	MET	0	0.024	0.002	31.775	0.006	0.006	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.834	0.909	33.525	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.911	-0.949	36.356	0.033	0.033	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.023	-0.013	33.887	0.005	0.005	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.007	0.005	33.736	0.006	0.006	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.030	0.011	34.515	0.007	0.007	0.000	0.000	0.000	0.000
133	A	140	ALA	0	-0.023	-0.008	37.767	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.027	-0.017	31.884	0.004	0.004	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.824	-0.892	33.824	0.095	0.095	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.885	-0.925	36.200	0.065	0.065	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.065	0.025	38.588	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.063	-0.018	32.362	0.005	0.005	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.842	0.919	36.553	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	147	GLN	0	-0.072	-0.042	38.858	0.004	0.004	0.000	0.000	0.000	0.000
141	A	148	GLY	0	-0.035	-0.010	38.989	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.042	-0.010	39.764	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.061	-0.031	34.613	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.015	0.003	33.087	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	GLN	0	-0.053	-0.022	29.025	0.017	0.017	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.782	0.853	30.259	-0.102	-0.102	0.000	0.000	0.000	0.000
147	A	154	PRO	0	-0.064	-0.026	28.517	0.014	0.014	0.000	0.000	0.000	0.000
148	A	155	ALA	0	0.006	0.002	24.615	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.006	0.001	26.596	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.025	-0.022	23.643	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	ASN	0	0.019	-0.019	26.299	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.084	-0.050	25.267	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.043	-0.018	27.614	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.041	0.030	30.140	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.809	-0.891	33.346	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	163	ILE	0	0.006	0.001	33.708	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.765	-0.899	28.590	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	165	HIS	0	0.049	0.003	25.930	0.008	0.008	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.024	0.025	24.579	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	167	THR	0	0.002	0.003	21.777	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	168	GLN	0	-0.020	-0.017	21.374	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	169	SER	0	0.045	0.016	22.297	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	170	MET	0	0.026	0.009	18.943	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	171	ALA	0	-0.049	-0.013	17.507	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	172	ASP	-1	-0.747	-0.851	17.879	-0.264	-0.264	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.007	0.005	18.715	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.000	-0.009	14.093	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	175	TRP	0	-0.005	0.005	14.550	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.023	0.013	16.304	-0.069	-0.069	0.000	0.000	0.000	0.000
170	A	177	ARG	1	0.844	0.896	12.860	0.218	0.218	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.832	-0.912	11.206	-1.120	-1.120	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.054	-0.027	13.441	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	180	PHE	0	0.012	-0.006	16.503	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.001	0.024	13.751	0.036	0.036	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.039	-0.034	13.587	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.054	0.012	15.932	0.017	0.017	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.801	-0.881	18.663	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	185	ASN	0	-0.062	-0.032	17.059	0.057	0.057	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.011	-0.007	19.422	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.834	0.910	22.655	0.129	0.129	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.015	0.000	25.599	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.847	0.942	22.999	0.274	0.274	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.858	0.931	27.254	0.157	0.157	0.000	0.000	0.000	0.000
184	A	191	ILE	0	-0.026	-0.015	25.608	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.001	0.002	29.125	0.018	0.018	0.000	0.000	0.000	0.000
186	A	193	MET	0	-0.042	0.005	30.750	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	194	THR	0	-0.018	-0.031	32.031	0.009	0.009	0.000	0.000	0.000	0.000
188	A	195	TRP	0	-0.048	-0.019	34.415	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.034	0.013	35.440	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	197	TYR	0	0.012	0.016	37.347	0.009	0.009	0.000	0.000	0.000	0.000
191	A	198	SER	0	0.000	-0.036	37.423	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	199	PRO	0	-0.068	-0.030	38.845	0.006	0.006	0.000	0.000	0.000	0.000
193	A	200	SER	0	-0.049	-0.020	38.555	0.005	0.005	0.000	0.000	0.000	0.000
194	A	201	TYR	0	0.010	-0.003	40.075	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.023	-0.001	41.031	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.811	0.900	33.967	0.119	0.119	0.000	0.000	0.000	0.000
197	A	204	PRO	0	0.048	0.024	34.256	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.002	0.010	34.963	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	206	SER	0	-0.024	-0.039	31.540	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	207	VAL	0	0.018	0.006	27.959	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	208	PRO	0	0.044	0.027	29.717	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	209	GLN	0	-0.002	-0.011	31.753	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	GLY	0	0.049	0.020	28.619	0.004	0.004	0.000	0.000	0.000	0.000
204	A	211	ILE	0	-0.047	-0.028	25.471	0.000	0.000	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.012	-0.003	28.067	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	GLY	0	0.002	0.028	30.327	0.004	0.004	0.000	0.000	0.000	0.000
207	A	214	LEU	0	-0.027	-0.013	22.184	0.010	0.010	0.000	0.000	0.000	0.000
208	A	215	MET	0	0.017	-0.002	22.383	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	216	THR	0	-0.007	-0.021	26.267	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	217	ARG	1	0.801	0.907	25.902	0.026	0.026	0.000	0.000	0.000	0.000
211	A	218	PHE	0	-0.046	-0.036	21.074	0.010	0.010	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.053	0.040	25.122	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	220	MET	0	-0.049	-0.013	24.354	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.824	-0.875	27.932	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	222	VAL	0	-0.012	-0.005	29.271	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	223	THR	0	-0.041	-0.028	31.790	0.012	0.012	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.001	0.013	33.932	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.006	-0.008	35.894	0.005	0.005	0.000	0.000	0.000	0.000
219	A	226	HIS	0	-0.008	-0.021	37.903	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.001	0.014	40.522	0.003	0.003	0.000	0.000	0.000	0.000
221	A	228	GLU	-1	-0.943	-0.979	44.024	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.077	0.046	46.380	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	TYR	0	-0.111	-0.083	41.212	0.002	0.002	0.000	0.000	0.000	0.000
224	A	231	ASP	-1	-0.878	-0.932	40.855	-0.063	-0.063	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.011	-0.008	35.301	0.002	0.002	0.000	0.000	0.000	0.000
226	A	233	ILE	0	0.014	0.001	38.167	0.004	0.004	0.000	0.000	0.000	0.000
227	A	234	PRO	0	0.017	-0.001	39.313	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.878	-0.940	39.210	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.037	-0.019	33.814	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.011	0.011	35.689	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.826	-0.903	37.518	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	239	VAL	0	0.010	0.011	32.808	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.016	0.022	32.982	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.856	0.917	34.028	0.040	0.040	0.000	0.000	0.000	0.000
235	A	242	ASN	0	-0.070	-0.053	36.301	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ASN	0	-0.025	-0.011	30.644	0.012	0.012	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.024	0.022	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	LYS	1	0.864	0.927	32.915	0.028	0.028	0.000	0.000	0.000	0.000
239	A	246	ALA	0	-0.048	-0.014	32.526	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	SER	0	-0.062	-0.036	28.142	0.002	0.002	0.000	0.000	0.000	0.000
241	A	248	GLY	0	-0.024	-0.004	29.369	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.014	0.024	30.826	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.116	-0.096	31.501	0.010	0.010	0.000	0.000	0.000	0.000
244	A	251	PHE	0	0.029	-0.002	33.114	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	252	ARG	1	0.897	0.959	35.423	0.089	0.089	0.000	0.000	0.000	0.000
246	A	253	GLN	0	0.047	0.023	37.345	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	254	VAL	0	-0.027	-0.026	39.313	0.004	0.004	0.000	0.000	0.000	0.000
248	A	255	THR	0	0.025	0.002	41.485	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	SER	0	0.000	-0.001	42.263	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	MET	0	0.022	0.034	36.343	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.797	-0.921	38.070	-0.117	-0.117	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.967	-0.994	39.066	-0.103	-0.103	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.049	-0.029	35.625	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	PHE	0	0.026	-0.016	33.763	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	262	LYS	1	0.938	0.998	34.553	0.106	0.106	0.000	0.000	0.000	0.000
256	A	263	ASP	-1	-0.931	-0.958	34.129	-0.146	-0.146	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.059	-0.017	31.012	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	265	ASP	-1	-0.761	-0.856	26.336	-0.240	-0.240	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.028	-0.017	23.813	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	267	VAL	0	0.021	0.022	27.145	0.023	0.023	0.000	0.000	0.000	0.000
261	A	268	TYR	0	-0.020	-0.044	24.754	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.011	0.007	29.226	0.016	0.016	0.000	0.000	0.000	0.000
263	A	270	LYS	1	0.727	0.800	27.155	0.161	0.161	0.000	0.000	0.000	0.000
264	A	271	SER	0	-0.059	-0.035	33.146	0.011	0.011	0.000	0.000	0.000	0.000
265	A	272	TRP	0	-0.053	-0.044	34.884	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	273	ALA	0	-0.002	0.008	37.531	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	PRO	0	0.073	0.028	40.503	0.001	0.001	0.000	0.000	0.000	0.000
268	A	275	TYR	0	0.032	0.006	41.229	0.004	0.004	0.000	0.000	0.000	0.000
269	A	276	LYS	1	0.827	0.906	42.790	0.034	0.034	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.076	0.041	44.550	0.002	0.002	0.000	0.000	0.000	0.000
271	A	278	MET	0	-0.029	-0.001	38.665	0.001	0.001	0.000	0.000	0.000	0.000
272	A	279	GLU	-1	-0.856	-0.901	43.265	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	280	GLU	-1	-0.872	-0.941	45.729	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.831	0.889	39.360	0.051	0.051	0.000	0.000	0.000	0.000
275	A	282	THR	0	-0.008	-0.023	43.314	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	GLU	-1	-0.986	-0.991	45.342	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.006	-0.001	48.751	0.002	0.002	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.044	-0.007	42.657	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.914	0.952	45.868	0.015	0.015	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.023	-0.002	48.387	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	ASN	0	-0.065	-0.027	50.097	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.797	-0.882	51.406	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	290	HIS	0	0.024	-0.010	49.295	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	291	GLU	-1	-1.015	-1.009	52.081	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	292	GLY	0	0.047	0.017	53.814	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	293	LEU	0	0.016	0.010	46.778	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.942	0.976	50.036	0.037	0.037	0.000	0.000	0.000	0.000
288	A	295	ALA	0	-0.062	-0.023	51.259	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	296	LEU	0	0.053	0.024	47.565	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	297	GLU	-1	-0.929	-0.965	46.293	-0.060	-0.060	0.000	0.000	0.000	0.000
291	A	298	LYS	1	0.940	0.961	48.314	0.042	0.042	0.000	0.000	0.000	0.000
292	A	299	GLN	0	-0.050	-0.014	51.082	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	300	CYS	0	0.017	0.007	45.957	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	301	LEU	0	0.009	0.005	44.954	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	302	ALA	0	-0.044	-0.018	47.485	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	303	GLN	0	-0.022	-0.009	47.315	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	ASN	0	0.048	0.014	42.672	0.000	0.000	0.000	0.000	0.000	0.000
298	A	305	ALA	0	-0.005	0.004	45.473	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	306	GLN	0	-0.036	-0.016	47.447	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	307	HIS	1	0.872	0.935	44.132	0.075	0.075	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.855	0.910	43.326	0.082	0.082	0.000	0.000	0.000	0.000
302	A	309	ASP	-1	-0.919	-0.957	42.731	-0.107	-0.107	0.000	0.000	0.000	0.000
303	A	310	TRP	0	-0.031	0.010	38.967	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	311	HIS	0	0.029	0.029	37.816	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	312	CYS	0	0.003	0.000	33.160	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	313	THR	0	-0.009	-0.036	35.334	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	314	GLU	-1	-0.776	-0.896	35.093	-0.190	-0.190	0.000	0.000	0.000	0.000
308	A	315	GLU	-1	-0.831	-0.889	36.521	-0.151	-0.151	0.000	0.000	0.000	0.000
309	A	316	MET	0	-0.053	-0.020	36.692	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	MET	0	-0.013	-0.017	29.774	0.001	0.001	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.930	-0.947	33.950	-0.175	-0.175	0.000	0.000	0.000	0.000
312	A	319	LEU	0	-0.064	-0.026	36.356	0.004	0.004	0.000	0.000	0.000	0.000
313	A	320	THR	0	-0.085	-0.041	31.709	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.877	0.916	28.918	0.208	0.208	0.000	0.000	0.000	0.000
315	A	322	ASP	-1	-0.947	-0.978	29.744	-0.255	-0.255	0.000	0.000	0.000	0.000
316	A	323	GLY	0	-0.027	-0.001	31.922	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	324	GLU	-1	-0.896	-0.938	27.692	-0.304	-0.304	0.000	0.000	0.000	0.000
318	A	325	ALA	0	-0.032	0.002	27.263	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.049	-0.026	21.102	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	327	TYR	0	0.022	0.005	25.103	0.026	0.026	0.000	0.000	0.000	0.000
321	A	328	MET	0	-0.086	-0.040	21.780	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	329	HIS	0	0.011	-0.026	24.958	0.018	0.018	0.000	0.000	0.000	0.000
323	A	330	CYM	-1	-0.797	-0.827	24.686	-0.177	-0.177	0.000	0.000	0.000	0.000
324	A	331	LEU	0	-0.054	0.032	22.658	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	332	PRO	0	-0.009	-0.042	26.472	0.012	0.012	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.080	0.045	28.967	0.010	0.010	0.000	0.000	0.000	0.000
327	A	334	ASP	-1	-0.804	-0.861	30.932	-0.120	-0.120	0.000	0.000	0.000	0.000
328	A	335	ILE	0	0.044	0.027	30.270	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	SER	0	0.019	-0.024	34.752	0.009	0.009	0.000	0.000	0.000	0.000
330	A	337	GLY	0	-0.038	-0.013	37.781	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	338	VAL	0	-0.011	0.006	33.753	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	SER	0	-0.029	-0.011	33.699	0.003	0.003	0.000	0.000	0.000	0.000
333	A	340	CYS	0	-0.099	-0.037	36.589	0.008	0.008	0.000	0.000	0.000	0.000
334	A	341	LYS	1	0.961	0.985	39.928	0.089	0.089	0.000	0.000	0.000	0.000
335	A	342	GLU	-1	-0.779	-0.879	41.350	-0.096	-0.096	0.000	0.000	0.000	0.000
336	A	343	GLY	0	-0.010	-0.029	37.712	0.005	0.005	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.740	-0.854	33.524	-0.136	-0.136	0.000	0.000	0.000	0.000
338	A	345	VAL	0	-0.039	-0.009	31.327	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	346	THR	0	0.026	-0.001	34.582	0.002	0.002	0.000	0.000	0.000	0.000
340	A	347	GLU	-1	-0.921	-0.981	33.577	-0.187	-0.187	0.000	0.000	0.000	0.000
341	A	348	GLY	0	0.016	0.017	32.483	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.027	0.018	30.700	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	350	PHE	0	-0.003	-0.014	26.341	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	351	GLU	-1	-0.862	-0.919	27.629	-0.331	-0.331	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.783	0.880	27.025	0.257	0.257	0.000	0.000	0.000	0.000
346	A	353	TYR	0	0.032	0.011	24.775	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	354	ARG	1	0.874	0.940	23.670	0.334	0.334	0.000	0.000	0.000	0.000
348	A	355	ILE	0	-0.018	-0.018	18.409	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	356	ALA	0	0.013	0.013	19.189	-0.047	-0.047	0.000	0.000	0.000	0.000
350	A	357	THR	0	0.045	0.024	19.919	0.001	0.001	0.000	0.000	0.000	0.000
351	A	358	TYR	0	-0.016	-0.014	19.168	0.013	0.013	0.000	0.000	0.000	0.000
352	A	359	LYS	1	0.866	0.926	12.759	1.099	1.099	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.821	-0.895	16.125	-0.305	-0.305	0.000	0.000	0.000	0.000
354	A	361	ALA	0	0.008	-0.009	18.293	0.033	0.033	0.000	0.000	0.000	0.000
355	A	362	SER	0	-0.116	-0.079	14.290	0.004	0.004	0.000	0.000	0.000	0.000
356	A	363	TRP	0	0.028	-0.011	9.947	0.058	0.058	0.000	0.000	0.000	0.000
357	A	364	LYS	1	0.839	0.923	15.206	0.251	0.251	0.000	0.000	0.000	0.000
358	A	365	PRO	0	-0.038	-0.018	15.497	0.046	0.046	0.000	0.000	0.000	0.000
359	A	366	TYR	0	0.011	0.005	10.875	0.059	0.059	0.000	0.000	0.000	0.000
360	A	367	ILE	0	0.042	0.027	14.237	0.072	0.072	0.000	0.000	0.000	0.000
361	A	368	ILE	0	-0.010	-0.004	16.632	0.037	0.037	0.000	0.000	0.000	0.000
362	A	369	ALA	0	0.003	-0.004	15.321	0.024	0.024	0.000	0.000	0.000	0.000
363	A	370	ALA	0	0.038	0.022	14.512	0.051	0.051	0.000	0.000	0.000	0.000
364	A	371	MET	0	-0.049	-0.008	16.268	0.020	0.020	0.000	0.000	0.000	0.000
365	A	372	ILE	0	0.002	0.001	19.903	0.010	0.010	0.000	0.000	0.000	0.000
366	A	373	LEU	0	0.005	-0.008	14.809	0.012	0.012	0.000	0.000	0.000	0.000
367	A	374	SER	0	-0.037	-0.034	18.197	0.022	0.022	0.000	0.000	0.000	0.000
368	A	375	ARG	1	0.806	0.925	20.083	-0.127	-0.127	0.000	0.000	0.000	0.000
369	A	376	LYS	1	0.815	0.909	21.581	-0.170	-0.170	0.000	0.000	0.000	0.000
370	A	377	TYR	0	-0.012	-0.005	19.507	0.018	0.018	0.000	0.000	0.000	0.000
371	A	378	ALA	0	0.067	0.029	21.061	0.001	0.001	0.000	0.000	0.000	0.000
372	A	379	LYS	1	0.917	0.959	19.468	-0.336	-0.336	0.000	0.000	0.000	0.000
373	A	380	PRO	0	0.021	0.014	15.700	0.057	0.057	0.000	0.000	0.000	0.000
374	A	381	GLY	0	0.043	0.023	13.675	0.084	0.084	0.000	0.000	0.000	0.000
375	A	382	ALA	0	0.001	-0.003	13.956	0.129	0.129	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.000	0.008	15.161	0.068	0.068	0.000	0.000	0.000	0.000
377	A	384	LEU	0	0.016	0.000	9.737	0.067	0.067	0.000	0.000	0.000	0.000
378	A	385	GLU	-1	-0.880	-0.929	10.809	1.343	1.343	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.070	-0.047	12.180	0.084	0.084	0.000	0.000	0.000	0.000
380	A	387	LEU	0	0.005	0.002	11.206	0.014	0.014	0.000	0.000	0.000	0.000
381	A	388	LEU	0	-0.050	-0.025	5.540	0.162	0.162	0.000	0.000	0.000	0.000
382	A	389	LYS	1	0.797	0.890	9.028	-1.216	-1.216	0.000	0.000	0.000	0.000
383	A	390	GLU	-1	-0.898	-0.937	11.604	0.577	0.577	0.000	0.000	0.000	0.000
384	A	391	ALA	0	-0.039	-0.008	8.988	-0.090	-0.090	0.000	0.000	0.000	0.000
385	A	392	GLN	0	-0.022	-0.003	10.306	-0.161	-0.161	0.000	0.000	0.000	0.000
386	A	393	GLU	-1	-0.865	-0.930	11.534	0.220	0.220	0.000	0.000	0.000	0.000
387	A	394	ARG	1	0.916	0.960	11.007	0.113	0.113	0.000	0.000	0.000	0.000
388	A	395	VAL	0	-0.075	-0.044	13.431	-0.032	-0.032	0.000	0.000	0.000	0.000
389	A	396	LYS	1	0.989	1.014	14.789	-0.163	-0.163	0.000	0.000	0.000	0.000

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