FMO DATABASE

FMODB ID: 5N39Z

Calculation Name: 2JJM-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2JJM

Chain ID: A

ChEMBL ID:
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UniProt ID: Q81ST7

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6204739.93616
FMO2-HF: Nuclear repulsion	6058252.694488
FMO2-HF: Total energy	-146487.241672
FMO2-MP2: Total energy	-146914.902006

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:LYS)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-214.352	-207.218	8.263	-6.192	-9.204	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.938 / q_NPA : 0.977

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	LYS	1	0.809	0.900	3.887	34.206	36.105	-0.012	-0.972	-0.915	0.002
4	A	5	ILE	0	0.014	0.002	6.425	0.972	0.972	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.038	0.018	9.176	1.769	1.769	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.026	-0.011	10.898	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.021	-0.020	14.890	0.558	0.558	0.000	0.000	0.000	0.000
8	A	9	CYS	0	-0.003	-0.003	18.737	0.040	0.040	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.033	0.017	21.185	0.125	0.125	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.020	0.008	21.468	0.088	0.088	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.011	0.017	23.039	0.317	0.317	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.056	-0.025	24.898	0.247	0.247	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.038	0.024	27.415	0.080	0.080	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.034	0.001	25.313	-0.245	-0.245	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.054	0.029	22.084	-0.262	-0.262	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.030	0.024	20.843	-0.669	-0.669	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.030	-0.007	20.597	-0.551	-0.551	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.012	0.005	18.104	-0.500	-0.500	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.058	0.029	16.556	-0.822	-0.822	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.079	-0.051	15.512	-0.861	-0.861	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.780	-0.877	15.391	-15.720	-15.720	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.006	0.002	11.831	-0.534	-0.534	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.028	0.019	11.195	-1.480	-1.480	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.768	0.877	10.473	14.285	14.285	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.025	-0.014	10.993	-1.015	-1.015	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.014	0.010	7.048	-1.177	-1.177	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.016	0.011	6.295	-2.638	-2.638	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.808	-0.900	7.265	-16.636	-16.636	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.816	0.899	6.108	25.132	25.132	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.024	0.000	4.206	-1.697	-1.510	0.000	-0.053	-0.134	0.000
31	A	32	HIS	0	-0.071	-0.035	2.260	-16.391	-13.981	7.505	-4.290	-5.624	-0.039
32	A	33	GLU	-1	-0.832	-0.888	3.215	-21.928	-22.094	0.015	0.353	-0.202	0.000
33	A	34	ILE	0	-0.009	0.002	5.774	-0.413	-0.413	0.000	0.000	0.000	0.000
34	A	35	HIS	0	0.020	0.002	9.007	3.255	3.255	0.000	0.000	0.000	0.000
35	A	36	PHE	0	-0.018	-0.001	12.391	0.111	0.111	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.002	0.001	15.475	0.515	0.515	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.012	-0.020	18.338	0.413	0.413	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.008	0.010	21.587	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.004	-0.006	23.998	0.329	0.329	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.018	-0.012	23.036	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.024	0.007	18.562	0.163	0.163	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.039	0.025	17.985	0.532	0.532	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.784	0.868	19.051	10.927	10.927	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.036	0.023	18.871	0.400	0.400	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.027	-0.021	20.421	-0.344	-0.344	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.850	0.945	15.209	14.961	14.961	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.002	0.001	16.441	0.044	0.044	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.017	-0.047	11.317	0.420	0.420	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.026	-0.019	10.883	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.045	-0.021	5.918	1.763	1.763	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.003	0.010	8.553	-1.334	-1.334	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.007	0.010	9.822	1.983	1.983	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.022	-0.031	13.663	-0.239	-0.239	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.052	-0.033	14.232	1.337	1.337	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.930	-0.966	19.086	-10.978	-10.978	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.019	-0.022	22.594	-0.156	-0.156	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.042	0.032	25.127	0.356	0.356	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.012	-0.016	28.401	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.014	-0.023	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.045	-0.024	35.046	0.086	0.086	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.064	0.040	36.180	0.156	0.156	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.031	-0.007	39.803	0.031	0.031	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.057	-0.020	42.360	0.168	0.168	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.023	-0.004	36.768	0.015	0.015	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.020	0.015	41.169	0.079	0.079	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.022	0.011	37.705	0.093	0.093	0.000	0.000	0.000	0.000
67	A	68	PRO	0	0.026	0.019	34.125	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.012	0.011	32.871	-0.155	-0.155	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.017	0.005	25.402	-0.310	-0.310	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.820	-0.919	28.159	-10.559	-10.559	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.025	0.006	27.512	-0.436	-0.436	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.019	0.002	27.741	-0.317	-0.317	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.006	-0.005	21.886	-0.386	-0.386	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.026	0.013	23.031	-0.626	-0.626	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.017	0.000	23.334	-0.437	-0.437	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.779	0.894	20.760	12.786	12.786	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.020	-0.006	18.957	-0.576	-0.576	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.037	0.025	18.652	-0.970	-0.970	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.838	-0.896	19.623	-14.222	-14.222	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.014	-0.011	14.799	-0.430	-0.430	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.034	0.019	15.027	-1.113	-1.113	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.022	-0.023	14.963	-0.884	-0.884	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.723	0.854	16.483	16.098	16.098	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.819	-0.907	11.843	-19.532	-19.532	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.057	-0.028	11.151	-2.122	-2.122	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.012	0.009	10.332	-2.525	-2.525	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.821	-0.894	5.945	-47.528	-47.528	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.034	-0.021	7.780	2.377	2.377	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.019	-0.007	10.829	0.594	0.594	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.016	0.009	13.000	-0.399	-0.399	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.013	-0.006	14.986	0.750	0.750	0.000	0.000	0.000	0.000
92	A	93	HIS	0	-0.001	-0.001	15.356	0.747	0.747	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.007	-0.032	20.438	0.822	0.822	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.008	0.008	24.106	-0.212	-0.212	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.027	0.009	25.963	-0.075	-0.075	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.044	-0.004	27.316	0.060	0.060	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.012	-0.010	22.163	-0.511	-0.511	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.064	0.050	22.337	-0.521	-0.521	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.003	0.001	23.273	-0.296	-0.296	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.081	-0.034	23.843	0.061	0.061	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.078	0.021	19.266	-0.228	-0.228	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.003	-0.002	20.556	-0.246	-0.246	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.025	-0.016	22.618	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.018	0.003	20.364	0.047	0.047	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.824	0.923	17.315	16.899	16.899	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.041	-0.047	19.828	-0.649	-0.649	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.073	-0.035	22.934	0.236	0.236	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.049	-0.007	16.404	0.154	0.154	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.033	-0.017	18.908	-0.746	-0.746	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.852	-0.914	18.392	-15.647	-15.647	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.818	0.923	13.418	20.192	20.192	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.007	0.000	12.492	-1.179	-1.179	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.845	0.932	11.538	23.237	23.237	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.020	0.003	13.508	-0.598	-0.598	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.001	0.000	12.777	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.001	-0.024	15.988	0.223	0.223	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.035	0.002	18.285	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.014	0.007	20.305	0.393	0.393	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.001	-0.022	20.707	0.326	0.326	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.068	0.032	25.762	0.222	0.222	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.020	-0.023	29.447	0.192	0.192	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.797	-0.895	26.406	-11.347	-11.347	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.026	0.019	28.325	0.114	0.114	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.039	-0.026	31.558	0.374	0.374	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.041	-0.022	34.074	0.298	0.298	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.001	0.014	31.082	0.184	0.184	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.057	0.026	33.606	0.066	0.066	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.085	-0.046	34.518	0.192	0.192	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.781	-0.854	37.556	-7.931	-7.931	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.013	-0.021	37.943	-0.228	-0.228	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.129	-0.090	39.020	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.030	0.011	33.749	-0.215	-0.215	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.045	-0.020	33.695	-0.347	-0.347	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.021	-0.008	33.473	-0.272	-0.272	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.010	0.019	30.771	-0.303	-0.303	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.019	0.005	29.052	-0.472	-0.472	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.794	0.913	28.329	9.116	9.116	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.027	0.017	28.240	-0.426	-0.426	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.014	0.004	25.569	-0.437	-0.437	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.008	0.001	23.858	-0.743	-0.743	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.810	-0.922	23.537	-11.329	-11.329	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.044	-0.010	23.670	-0.389	-0.389	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.013	0.004	19.639	-0.770	-0.770	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.768	-0.876	15.837	-18.774	-18.774	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.014	0.011	14.921	0.390	0.390	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.004	0.008	17.626	0.104	0.104	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.001	0.008	17.527	-0.154	-0.154	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.044	0.018	20.824	0.437	0.437	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.000	0.005	22.497	-0.188	-0.188	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.014	-0.018	24.001	0.148	0.148	0.000	0.000	0.000	0.000
151	A	152	HIS	0	0.019	0.008	26.498	-0.378	-0.378	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.003	0.010	28.758	0.279	0.279	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.019	0.007	26.203	0.248	0.248	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.014	0.026	24.992	0.131	0.131	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.048	-0.033	28.960	0.340	0.340	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.741	-0.859	32.739	-8.712	-8.712	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.037	-0.038	28.017	0.043	0.043	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.003	-0.008	28.032	0.414	0.414	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.992	-0.979	32.757	-8.068	-8.068	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.051	-0.030	34.906	0.264	0.264	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.008	0.004	30.548	0.139	0.139	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.886	0.967	33.345	8.471	8.471	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.010	0.003	28.075	0.094	0.094	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.084	-0.053	29.590	0.145	0.145	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.808	0.887	20.123	15.056	15.056	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.909	-0.941	22.489	-12.873	-12.873	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.052	-0.032	22.593	-0.466	-0.466	0.000	0.000	0.000	0.000
168	A	169	GLN	0	0.015	0.010	16.554	0.219	0.219	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.007	-0.022	21.735	0.033	0.033	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.039	-0.019	16.825	-0.500	-0.500	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.032	-0.020	20.244	0.205	0.205	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.042	-0.027	20.037	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.034	0.018	15.450	0.172	0.172	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.008	0.002	20.733	0.194	0.194	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.771	-0.886	18.448	-14.264	-14.264	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.745	-0.867	20.343	-12.284	-12.284	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.827	0.912	20.158	12.063	12.063	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.045	-0.017	22.189	0.265	0.265	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.060	-0.064	24.290	0.426	0.426	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.009	-0.006	26.044	-0.224	-0.224	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.843	0.916	28.513	8.762	8.762	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.721	0.828	28.812	9.409	9.409	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.829	-0.917	33.471	-7.480	-7.480	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.014	-0.003	34.729	-0.095	-0.095	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.020	0.002	38.186	0.188	0.188	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.036	-0.028	39.917	0.189	0.189	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.041	0.030	36.880	0.114	0.114	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.896	0.952	40.885	6.673	6.673	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.864	0.931	43.505	6.100	6.100	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.975	-0.980	40.908	-6.888	-6.888	0.000	0.000	0.000	0.000
191	A	192	TYR	0	-0.025	-0.023	38.801	0.068	0.068	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.033	-0.004	44.903	0.080	0.080	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.044	-0.024	44.630	0.113	0.113	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.005	-0.004	46.928	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.878	-0.943	48.300	-6.018	-6.018	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.074	-0.058	49.794	0.089	0.089	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.824	-0.877	48.129	-6.249	-6.249	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.858	0.937	45.129	6.376	6.376	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.032	-0.015	41.663	0.095	0.095	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.014	0.016	41.989	-0.141	-0.141	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.009	0.006	35.794	0.023	0.023	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.009	-0.007	37.976	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.058	0.030	32.266	0.039	0.039	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.086	-0.054	34.944	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.008	-0.012	34.075	0.111	0.111	0.000	0.000	0.000	0.000
206	A	207	PHE	0	0.051	0.042	36.787	0.079	0.079	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.984	0.998	37.169	8.198	8.198	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.976	0.988	40.815	6.502	6.502	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.051	0.035	38.005	0.053	0.053	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.842	0.897	33.658	8.750	8.750	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.704	0.822	39.461	6.795	6.795	0.000	0.000	0.000	0.000
212	A	213	VAL	0	0.073	0.039	40.945	0.070	0.070	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.024	-0.007	43.471	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.774	-0.852	45.064	-6.507	-6.507	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.025	0.017	41.566	0.066	0.066	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.023	0.013	44.920	0.074	0.074	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.007	-0.007	47.890	0.129	0.129	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.016	0.021	46.707	0.115	0.115	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.007	0.001	46.914	0.078	0.078	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.007	-0.010	48.807	0.089	0.089	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.846	0.931	51.834	6.040	6.040	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.001	0.011	47.729	0.070	0.070	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.034	-0.016	51.012	0.053	0.053	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.105	-0.055	52.513	0.114	0.114	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.857	-0.913	54.276	-5.512	-5.512	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.019	-0.008	49.253	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.884	-0.911	51.968	-5.770	-5.770	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.083	0.031	47.237	-0.101	-0.101	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.801	0.910	46.835	6.008	6.008	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.012	0.002	42.958	-0.128	-0.128	0.000	0.000	0.000	0.000
231	A	232	LEU	0	0.031	0.014	39.224	0.058	0.058	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.029	-0.023	40.719	-0.134	-0.134	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.023	0.018	34.695	0.042	0.042	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.007	-0.026	36.649	-0.151	-0.151	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.897	-0.961	37.645	-7.108	-7.108	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.030	-0.019	38.362	-0.252	-0.252	0.000	0.000	0.000	0.000
237	A	238	PRO	0	-0.030	-0.027	40.636	0.150	0.150	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.861	-0.928	43.406	-6.489	-6.489	0.000	0.000	0.000	0.000
239	A	240	PHE	0	0.021	0.021	42.574	0.130	0.130	0.000	0.000	0.000	0.000
240	A	241	CYS	0	-0.001	-0.010	45.150	0.104	0.104	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.015	-0.021	48.052	0.163	0.163	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.002	-0.003	44.990	0.113	0.113	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.012	0.016	48.262	0.088	0.088	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.022	-0.006	49.892	0.181	0.181	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.018	-0.002	49.373	0.091	0.091	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.038	0.000	48.892	0.082	0.082	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.784	0.887	52.156	5.570	5.570	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.069	-0.050	55.179	0.081	0.081	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.012	-0.007	53.018	0.073	0.073	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.066	-0.024	56.345	0.019	0.019	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.051	0.026	50.902	0.011	0.011	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.797	-0.874	52.032	-5.689	-5.689	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.833	-0.925	51.415	-5.713	-5.713	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.744	0.852	50.384	5.703	5.703	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.005	0.007	46.052	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.015	0.020	44.131	0.047	0.047	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.003	-0.013	43.192	-0.192	-0.192	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.014	0.009	38.483	0.059	0.059	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.030	0.037	39.475	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.831	0.914	30.818	9.031	9.031	0.000	0.000	0.000	0.000
261	A	262	GLN	0	0.003	-0.005	33.887	-0.110	-0.110	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.786	-0.870	28.185	-9.961	-9.961	0.000	0.000	0.000	0.000
263	A	264	ASN	0	0.006	0.001	27.346	-0.330	-0.330	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.039	0.015	29.578	0.229	0.229	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.046	0.027	28.205	0.191	0.191	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.803	-0.866	30.348	-8.940	-8.940	0.000	0.000	0.000	0.000
267	A	268	LEU	0	0.018	0.005	33.315	0.216	0.216	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.012	0.002	30.832	0.179	0.179	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.012	0.009	32.852	0.118	0.118	0.000	0.000	0.000	0.000
270	A	271	MET	0	-0.093	-0.033	34.703	0.170	0.170	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.009	-0.022	37.250	0.221	0.221	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.812	-0.907	38.437	-7.069	-7.069	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.010	-0.009	39.440	-0.053	-0.053	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.012	0.003	34.347	0.051	0.051	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.015	0.013	38.008	0.039	0.039	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.005	-0.011	33.928	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.019	0.011	38.146	-0.054	-0.054	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.017	0.004	37.223	0.055	0.055	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.830	-0.911	39.513	-7.126	-7.126	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.798	0.873	35.580	8.535	8.535	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.844	-0.915	30.938	-9.630	-9.630	0.000	0.000	0.000	0.000
282	A	283	SER	0	0.030	0.025	29.392	0.064	0.064	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.007	0.006	24.758	-0.295	-0.295	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.062	0.031	28.243	0.201	0.201	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.005	-0.012	22.668	0.207	0.207	0.000	0.000	0.000	0.000
286	A	287	VAL	0	0.009	0.016	27.035	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.017	0.017	30.203	0.208	0.208	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.035	0.025	23.805	0.055	0.055	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.874	-0.918	26.614	-10.198	-10.198	0.000	0.000	0.000	0.000
290	A	291	ALA	0	0.032	0.007	28.214	0.091	0.091	0.000	0.000	0.000	0.000
291	A	292	MET	0	0.014	0.010	29.965	0.092	0.092	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.009	0.011	26.489	0.042	0.042	0.000	0.000	0.000	0.000
293	A	294	CYS	0	-0.104	-0.054	28.382	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.007	-0.015	31.043	0.237	0.237	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.052	0.000	33.495	0.253	0.253	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.050	0.037	34.743	-0.211	-0.211	0.000	0.000	0.000	0.000
297	A	298	CYS	0	-0.031	-0.015	34.667	0.031	0.031	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.025	0.011	37.216	0.075	0.075	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.034	0.007	37.734	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.039	-0.030	38.811	0.040	0.040	0.000	0.000	0.000	0.000
301	A	302	ARG	1	0.839	0.915	38.235	7.077	7.077	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.029	-0.031	37.015	0.067	0.067	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.031	-0.004	35.027	-0.164	-0.164	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.020	0.002	31.308	-0.256	-0.256	0.000	0.000	0.000	0.000
305	A	306	ILE	0	0.022	0.035	31.455	-0.202	-0.202	0.000	0.000	0.000	0.000
306	A	307	PRO	0	-0.004	-0.021	33.413	-0.051	-0.051	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.784	-0.854	28.788	-10.900	-10.900	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.017	-0.004	28.367	-0.317	-0.317	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.027	-0.007	30.650	0.061	0.061	0.000	0.000	0.000	0.000
310	A	311	GLN	0	0.013	0.012	31.854	0.284	0.284	0.000	0.000	0.000	0.000
311	A	312	HIS	0	-0.044	-0.045	35.881	0.202	0.202	0.000	0.000	0.000	0.000
312	A	313	GLY	0	-0.016	-0.009	39.506	0.092	0.092	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.818	-0.861	35.425	-8.532	-8.532	0.000	0.000	0.000	0.000
314	A	315	THR	0	-0.023	-0.013	32.743	0.004	0.004	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.061	0.013	35.393	-0.113	-0.113	0.000	0.000	0.000	0.000
316	A	317	TYR	0	-0.059	-0.044	37.914	0.050	0.050	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.007	-0.005	36.938	-0.098	-0.098	0.000	0.000	0.000	0.000
318	A	319	CYS	0	-0.001	0.006	40.939	0.145	0.145	0.000	0.000	0.000	0.000
319	A	320	GLU	-1	-0.769	-0.874	42.843	-7.241	-7.241	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.018	-0.018	42.612	0.038	0.038	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.027	0.010	45.092	0.110	0.110	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.856	-0.886	47.582	-6.122	-6.122	0.000	0.000	0.000	0.000
323	A	324	THR	0	-0.040	-0.033	48.028	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	325	THR	0	-0.016	-0.027	49.288	0.046	0.046	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.081	0.049	49.274	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	327	VAL	0	-0.056	-0.042	44.397	-0.083	-0.083	0.000	0.000	0.000	0.000
327	A	328	ALA	0	-0.012	-0.003	46.746	-0.065	-0.065	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.872	-0.946	49.308	-5.902	-5.902	0.000	0.000	0.000	0.000
329	A	330	GLN	0	-0.027	-0.009	44.603	0.077	0.077	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.005	0.000	45.513	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.048	-0.029	46.757	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	333	GLN	0	0.038	0.030	46.798	-0.046	-0.046	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.015	0.008	41.445	0.008	0.008	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.030	-0.020	44.243	-0.087	-0.087	0.000	0.000	0.000	0.000
335	A	336	LYS	1	0.762	0.865	46.870	5.824	5.824	0.000	0.000	0.000	0.000
336	A	337	ASP	-1	-0.861	-0.917	47.783	-6.359	-6.359	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.880	-0.940	44.902	-6.783	-6.783	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.885	-0.939	44.561	-6.864	-6.864	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.028	0.002	42.876	-0.217	-0.217	0.000	0.000	0.000	0.000
340	A	341	HIS	0	-0.030	-0.010	40.071	-0.220	-0.220	0.000	0.000	0.000	0.000
341	A	342	ARG	1	0.812	0.882	40.257	6.876	6.876	0.000	0.000	0.000	0.000
342	A	343	ASN	0	-0.043	-0.030	38.843	-0.347	-0.347	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.013	0.017	37.856	-0.247	-0.247	0.000	0.000	0.000	0.000
344	A	345	GLY	0	0.018	0.009	36.378	-0.243	-0.243	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.803	-0.882	33.210	-9.031	-9.031	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.804	0.847	32.344	8.643	8.643	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.003	0.003	32.473	-0.310	-0.310	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.831	0.917	28.004	9.406	9.406	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.912	-0.935	28.202	-9.603	-9.603	0.000	0.000	0.000	0.000
350	A	351	SER	0	0.004	0.002	28.073	-0.405	-0.405	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.023	-0.011	24.954	-0.456	-0.456	0.000	0.000	0.000	0.000
352	A	353	TYR	0	-0.037	-0.019	22.450	-0.663	-0.663	0.000	0.000	0.000	0.000
353	A	354	GLU	-1	-0.879	-0.944	23.299	-13.030	-13.030	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.024	-0.013	23.110	-0.399	-0.399	0.000	0.000	0.000	0.000
355	A	356	PHE	0	-0.005	-0.022	21.852	-0.289	-0.289	0.000	0.000	0.000	0.000
356	A	357	ARG	1	0.817	0.921	17.170	14.031	14.031	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.023	-0.042	15.988	-0.433	-0.433	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.893	-0.971	13.735	-18.798	-18.798	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.886	0.967	13.813	12.308	12.308	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.010	0.007	15.635	-0.834	-0.834	0.000	0.000	0.000	0.000
361	A	362	VAL	0	-0.031	-0.023	10.199	-0.913	-0.913	0.000	0.000	0.000	0.000
362	A	363	SER	0	0.001	-0.012	10.976	-2.455	-2.455	0.000	0.000	0.000	0.000
363	A	364	GLN	0	-0.019	0.007	11.607	-0.896	-0.896	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.019	-0.034	11.809	-0.175	-0.175	0.000	0.000	0.000	0.000
365	A	366	GLU	-1	-0.828	-0.888	5.690	-37.219	-37.219	0.000	0.000	0.000	0.000
366	A	367	THR	0	-0.024	-0.016	8.001	-3.504	-3.504	0.000	0.000	0.000	0.000
367	A	368	ILE	0	0.011	0.020	9.830	-1.530	-1.530	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.030	-0.052	7.418	0.505	0.505	0.000	0.000	0.000	0.000
369	A	370	TYR	0	-0.004	-0.013	2.583	-14.176	-11.372	0.755	-1.230	-2.329	-0.013
370	A	371	ASP	-1	-0.900	-0.951	7.017	-25.679	-25.679	0.000	0.000	0.000	0.000
371	A	372	VAL	0	-0.098	-0.035	10.387	1.943	1.943	0.000	0.000	0.000	0.000
372	A	373	LEU	0	-0.054	-0.027	5.887	1.339	1.339	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)