FMO DATABASE

FMODB ID: 2LJ2R

Calculation Name: 4JHM-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: 4JHM

Chain ID: A

ChEMBL ID:
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UniProt ID: B6R2Z8

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	OptH
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	375
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6474349.169232
FMO2-HF: Nuclear repulsion	6323881.67464
FMO2-HF: Total energy	-150467.494591
FMO2-MP2: Total energy	-150896.919101

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:GLU)

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

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.
130.648	134.135	5.013	-3.04	-5.459	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.983 / q_NPA : -1.013

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	CYM	-1	-0.891	-0.894	2.591	35.568	39.130	0.703	-1.651	-2.614	0.000
4	A	5	ARG	1	0.903	0.945	4.005	-27.916	-27.756	0.002	-0.022	-0.141	0.000
5	A	6	ILE	0	-0.051	-0.027	7.689	-0.684	-0.684	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.020	0.024	10.934	-1.192	-1.192	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.826	0.871	12.946	-15.875	-15.875	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.041	-0.008	15.536	0.773	0.773	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.812	-0.887	18.023	13.045	13.045	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.056	-0.022	21.194	0.263	0.263	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.019	-0.033	22.746	-0.649	-0.649	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.027	0.019	26.336	0.209	0.209	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.024	-0.001	27.412	-0.218	-0.218	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.016	-0.015	31.404	0.068	0.068	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.830	-0.934	34.456	8.216	8.216	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.969	-0.982	37.416	7.413	7.413	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.064	-0.026	40.804	-0.163	-0.163	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.018	0.004	38.477	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.045	-0.012	40.522	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.021	0.016	41.009	0.182	0.182	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.003	-0.022	38.293	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.001	0.010	40.899	0.206	0.206	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.013	-0.020	37.728	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.004	0.000	43.479	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.805	-0.895	46.291	6.046	6.046	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.080	-0.042	49.966	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	28	GLN	0	0.024	0.017	46.035	-0.119	-0.119	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.941	-0.967	46.046	6.397	6.397	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.028	-0.007	44.886	0.146	0.146	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.025	-0.010	39.045	0.083	0.083	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.009	-0.010	38.857	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.011	-0.013	34.259	0.267	0.267	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.024	0.012	31.030	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.017	-0.003	26.881	0.366	0.366	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.049	-0.033	26.140	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.007	0.005	21.699	0.412	0.412	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.029	-0.021	17.628	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.877	0.942	17.589	-14.583	-14.583	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.048	-0.024	12.770	-0.237	-0.237	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.061	0.029	13.350	0.330	0.330	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.008	-0.041	7.971	0.892	0.892	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.833	-0.929	7.650	22.467	22.467	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.896	-0.949	7.394	33.919	33.919	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.031	-0.011	9.691	-0.924	-0.924	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.039	0.000	8.973	-1.411	-1.411	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.850	-0.912	11.114	17.193	17.193	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.078	-0.040	13.280	0.364	0.364	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.036	-0.031	13.915	-1.016	-1.016	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.017	0.005	17.383	0.450	0.450	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.037	-0.035	19.193	-0.306	-0.306	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.033	-0.029	22.901	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.007	0.037	25.727	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.016	-0.003	29.440	0.083	0.083	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.019	0.007	32.305	-0.123	-0.123	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.042	-0.028	35.937	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.812	-0.906	38.521	7.010	7.010	0.000	0.000	0.000	0.000
57	A	58	ASN	0	-0.065	-0.018	41.655	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.058	-0.045	40.108	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.072	0.053	35.565	0.086	0.086	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.777	-0.906	32.801	9.211	9.211	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.950	0.957	32.240	-8.431	-8.431	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.045	-0.011	31.811	0.249	0.249	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.052	0.027	26.746	0.275	0.275	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.011	0.013	26.536	0.341	0.341	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.840	-0.909	27.118	10.317	10.317	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.054	-0.035	27.048	0.189	0.189	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.042	0.005	21.609	0.340	0.340	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.911	0.983	23.033	-9.873	-9.873	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.121	-0.066	24.287	0.177	0.177	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.043	-0.012	19.702	0.206	0.206	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.012	-0.019	18.670	0.554	0.554	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.008	0.020	18.101	0.735	0.735	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.038	-0.018	17.724	0.289	0.289	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.034	-0.013	14.139	0.746	0.746	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.027	0.028	12.794	1.568	1.568	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.017	0.015	11.424	-0.794	-0.794	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.758	0.855	9.502	-20.624	-20.624	0.000	0.000	0.000	0.000
78	A	79	ASN	0	0.109	0.041	2.095	-3.754	-3.417	1.267	-0.611	-0.992	0.001
79	A	80	PRO	0	0.003	0.004	6.285	-1.397	-1.397	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.052	0.026	2.122	-3.111	-3.808	3.042	-0.754	-1.591	0.005
81	A	82	MET	0	-0.030	-0.007	5.430	0.160	0.160	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.042	0.006	7.846	-2.410	-2.410	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.061	0.052	11.247	-2.280	-2.280	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.857	-0.918	10.134	21.883	21.883	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.053	0.033	11.148	-1.461	-1.461	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.026	-0.021	12.879	-2.091	-2.091	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.033	-0.020	15.504	-1.733	-1.733	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.006	-0.005	14.710	-1.019	-1.019	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.011	-0.006	16.346	-1.019	-1.019	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.000	0.004	18.667	-0.859	-0.859	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.034	-0.011	20.495	-0.632	-0.632	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.840	0.936	19.461	-14.611	-14.611	0.000	0.000	0.000	0.000
93	A	94	CYS	0	-0.019	-0.015	22.828	-0.319	-0.319	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.053	0.025	25.175	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	96	TRP	0	0.011	-0.002	28.080	0.163	0.163	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.040	0.039	28.306	-0.169	-0.169	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.017	-0.010	27.171	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.016	-0.015	23.806	0.406	0.406	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.100	0.059	24.139	0.597	0.597	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.024	0.017	24.908	0.295	0.295	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.844	0.925	20.615	-12.176	-12.176	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.008	0.003	19.762	0.847	0.847	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.012	0.006	19.338	0.790	0.790	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.019	0.015	15.436	0.734	0.734	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.766	-0.855	14.910	19.858	19.858	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.004	-0.004	14.362	1.307	1.307	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.010	0.015	14.850	0.837	0.837	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.005	-0.004	10.586	1.213	1.213	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.044	-0.042	10.104	3.296	3.296	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.759	-0.879	11.912	20.525	20.525	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.014	0.015	7.409	0.466	0.466	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.898	0.955	7.377	-28.211	-28.211	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.015	0.003	8.404	1.424	1.424	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.871	0.938	11.238	-19.851	-19.851	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.823	0.894	4.598	-46.107	-45.982	-0.001	-0.002	-0.121	0.000
116	A	117	ALA	0	-0.052	-0.013	7.765	1.929	1.929	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.025	-0.003	8.840	-1.556	-1.556	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.029	-0.013	11.319	-2.061	-2.061	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.055	0.022	14.095	0.806	0.806	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.018	0.004	13.869	0.676	0.676	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.005	0.002	16.183	0.469	0.469	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.034	-0.022	16.492	-0.332	-0.332	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.050	-0.019	10.944	0.996	0.996	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.094	-0.037	14.325	0.208	0.208	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.006	-0.012	17.033	-0.355	-0.355	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.022	-0.003	19.278	0.568	0.568	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.042	0.008	21.861	-0.240	-0.240	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.824	0.887	25.274	-11.543	-11.543	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.003	0.009	25.060	0.616	0.616	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.913	0.962	26.095	-9.567	-9.567	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.019	-0.014	29.125	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.938	0.998	31.440	-8.512	-8.512	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.011	0.014	33.714	0.126	0.126	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.019	0.002	34.722	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.040	0.024	36.897	0.204	0.204	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.052	-0.059	36.964	-0.264	-0.264	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.018	0.008	38.999	0.070	0.070	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.002	0.010	42.025	0.089	0.089	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.012	0.004	43.435	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.008	0.000	46.576	0.045	0.045	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.856	-0.927	49.860	6.078	6.078	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.139	-0.070	53.007	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.051	0.020	53.767	0.103	0.103	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.938	-0.986	54.179	5.585	5.585	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.902	-0.953	51.891	6.087	6.087	0.000	0.000	0.000	0.000
146	A	147	TYR	0	0.012	-0.002	47.333	0.081	0.081	0.000	0.000	0.000	0.000
147	A	148	PHE	0	-0.044	-0.020	50.209	0.073	0.073	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.019	0.009	51.570	0.052	0.052	0.000	0.000	0.000	0.000
149	A	150	TYR	0	0.042	-0.003	41.713	0.115	0.115	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.001	-0.012	46.870	0.168	0.168	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.892	-0.953	47.851	6.206	6.206	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.922	-0.948	45.712	6.779	6.779	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.120	-0.054	43.532	0.187	0.187	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.012	-0.018	43.791	0.151	0.151	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.912	-0.951	46.114	6.690	6.690	0.000	0.000	0.000	0.000
156	A	157	HIS	0	-0.113	-0.013	39.170	0.325	0.325	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.045	0.014	41.313	0.191	0.191	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.068	-0.020	36.980	0.129	0.129	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.009	-0.004	39.541	-0.116	-0.116	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.032	-0.024	39.861	-0.121	-0.121	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.005	0.003	41.050	0.140	0.140	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.858	0.942	36.625	-8.645	-8.645	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.010	-0.005	41.859	0.062	0.062	0.000	0.000	0.000	0.000
164	A	165	HIS	1	0.862	0.940	38.607	-7.858	-7.858	0.000	0.000	0.000	0.000
165	A	166	CYS	0	-0.062	-0.009	44.060	-0.152	-0.152	0.000	0.000	0.000	0.000
166	A	167	TYR	0	0.017	-0.003	47.113	0.049	0.049	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.017	-0.008	46.128	0.061	0.061	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.012	-0.002	48.807	-0.062	-0.062	0.000	0.000	0.000	0.000
169	A	170	TYR	0	0.005	-0.004	52.535	-0.138	-0.138	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.922	-0.967	53.848	5.482	5.482	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.837	0.904	53.940	-5.947	-5.947	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.688	-0.824	50.112	6.407	6.407	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.014	0.001	52.819	0.049	0.049	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.014	-0.002	55.528	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.002	-0.004	49.468	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.020	-0.016	50.439	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.951	-0.979	52.866	5.489	5.489	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.024	-0.006	56.171	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.008	-0.002	50.284	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.852	-0.920	52.814	6.127	6.127	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.073	-0.035	54.416	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.877	0.949	55.273	-5.813	-5.813	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.010	-0.022	51.307	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.102	0.109	52.046	0.126	0.126	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.114	-0.064	53.214	0.025	0.025	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.051	-0.060	50.182	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.043	-0.014	48.757	0.054	0.054	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.021	0.002	45.099	0.161	0.161	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.786	0.897	42.767	-7.253	-7.253	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.087	0.042	43.951	0.129	0.129	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.018	0.002	38.769	-0.072	-0.072	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.008	-0.009	43.628	-0.087	-0.087	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.806	-0.893	39.820	7.939	7.939	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.010	-0.021	42.875	-0.137	-0.137	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.006	-0.018	41.599	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.039	-0.015	42.661	0.007	0.007	0.000	0.000	0.000	0.000
197	A	198	PHE	0	-0.065	-0.042	44.083	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.051	-0.064	47.381	-0.212	-0.212	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.007	0.006	49.529	0.045	0.045	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.057	0.024	50.546	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.949	-0.983	51.705	5.825	5.825	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.007	-0.004	52.900	0.041	0.041	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.040	0.029	48.746	0.016	0.016	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.046	-0.025	50.606	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.866	0.930	52.492	-5.504	-5.504	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.061	0.036	50.114	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.043	0.034	49.158	0.022	0.022	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.955	0.969	50.451	-5.885	-5.885	0.000	0.000	0.000	0.000
209	A	210	TRP	0	-0.020	0.002	51.657	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	211	MET	0	0.011	-0.005	45.893	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.896	-0.940	50.317	6.258	6.258	0.000	0.000	0.000	0.000
212	A	213	ARG	1	0.873	0.938	51.273	-5.570	-5.570	0.000	0.000	0.000	0.000
213	A	214	HIS	0	-0.071	-0.023	52.998	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.040	-0.006	49.658	0.110	0.110	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.005	-0.016	47.111	0.184	0.184	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.890	-0.940	40.702	7.742	7.742	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.037	-0.001	36.239	0.122	0.122	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.042	-0.015	43.002	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.885	-0.953	37.810	8.567	8.567	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.003	0.004	39.914	-0.115	-0.115	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.022	0.025	41.603	-0.177	-0.177	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.013	-0.019	44.431	-0.175	-0.175	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.046	0.017	42.990	0.258	0.258	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.750	-0.898	37.308	8.261	8.261	0.000	0.000	0.000	0.000
225	A	226	TYR	0	-0.047	-0.035	36.121	0.036	0.036	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.889	-0.895	41.674	6.592	6.592	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.026	-0.007	38.959	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.965	0.968	43.811	-6.388	-6.388	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.054	-0.048	47.176	-0.145	-0.145	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.025	0.023	41.055	-0.065	-0.065	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.073	-0.047	44.155	-0.137	-0.137	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.912	0.962	45.841	-6.051	-6.051	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.002	-0.013	46.289	-0.137	-0.137	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.054	0.030	42.636	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.061	-0.018	45.982	-0.035	-0.035	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.172	-0.099	48.678	-0.251	-0.251	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.085	-0.024	48.263	-0.133	-0.133	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.878	-0.938	47.650	6.589	6.589	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.082	-0.028	45.646	0.119	0.119	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.874	-0.943	38.168	8.330	8.330	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.047	-0.035	42.248	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.012	-0.062	36.834	0.227	0.227	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.035	-0.015	34.912	-0.166	-0.166	0.000	0.000	0.000	0.000
244	A	245	HIS	0	0.113	0.038	36.457	0.192	0.192	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.020	-0.012	33.350	0.116	0.116	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.091	-0.065	31.622	0.648	0.648	0.000	0.000	0.000	0.000
247	A	248	CYS	0	-0.039	-0.008	33.013	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.044	-0.021	33.469	0.089	0.089	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.003	0.006	28.224	0.219	0.219	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.063	-0.062	27.448	0.470	0.470	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.037	0.002	23.024	-0.160	-0.160	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.006	0.007	27.589	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.792	-0.858	30.645	9.329	9.329	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.072	0.034	29.550	-0.316	-0.316	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.048	-0.041	30.115	-0.170	-0.170	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.019	-0.020	32.728	-0.161	-0.161	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.059	0.028	35.628	-0.282	-0.282	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.018	0.005	32.892	-0.256	-0.256	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.041	-0.023	35.709	-0.220	-0.220	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.111	-0.055	38.198	-0.270	-0.270	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.015	0.023	40.461	-0.229	-0.229	0.000	0.000	0.000	0.000
262	A	263	MET	0	-0.070	-0.024	39.506	-0.143	-0.143	0.000	0.000	0.000	0.000
263	A	264	TRP	0	0.043	0.024	33.266	0.039	0.039	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.021	-0.005	39.481	-0.094	-0.094	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.799	-0.828	35.026	8.817	8.817	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.013	-0.029	30.225	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.946	1.001	31.961	-8.744	-8.744	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.049	-0.050	27.405	0.341	0.341	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.638	-0.824	26.641	11.511	11.511	0.000	0.000	0.000	0.000
270	A	271	ALA	0	0.006	-0.005	21.591	0.218	0.218	0.000	0.000	0.000	0.000
271	A	272	THR	0	-0.119	-0.059	22.647	0.444	0.444	0.000	0.000	0.000	0.000
272	A	273	VAL	0	0.051	0.036	24.246	-0.168	-0.168	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.057	-0.036	24.834	0.139	0.139	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.001	-0.009	22.123	0.136	0.136	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.024	0.005	19.107	0.853	0.853	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.002	0.009	16.511	-0.417	-0.417	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.101	-0.076	15.418	0.140	0.140	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.010	-0.005	17.500	0.426	0.426	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.106	0.060	21.208	-0.345	-0.345	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.033	0.012	18.932	-0.678	-0.678	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.826	0.907	18.351	-16.296	-16.296	0.000	0.000	0.000	0.000
282	A	283	CYS	0	0.027	0.025	22.838	-0.541	-0.541	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.063	0.033	24.478	-0.336	-0.336	0.000	0.000	0.000	0.000
284	A	285	ALA	0	-0.034	-0.009	23.966	-0.387	-0.387	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.046	-0.031	26.045	-0.343	-0.343	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.046	0.021	28.578	-0.390	-0.390	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.009	0.008	28.697	-0.335	-0.335	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.048	-0.008	30.196	-0.330	-0.330	0.000	0.000	0.000	0.000
289	A	290	HIS	0	-0.059	-0.032	31.835	-0.451	-0.451	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.098	-0.050	34.040	-0.334	-0.334	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.881	0.946	34.034	-8.538	-8.538	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.028	0.012	32.386	0.502	0.502	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.037	-0.027	26.922	-0.105	-0.105	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.746	-0.888	30.212	9.774	9.774	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.047	-0.031	26.757	0.025	0.025	0.000	0.000	0.000	0.000
296	A	297	GLN	0	0.024	0.044	29.716	-0.243	-0.243	0.000	0.000	0.000	0.000
297	A	298	SER	0	-0.029	-0.022	28.354	0.291	0.291	0.000	0.000	0.000	0.000
298	A	299	MET	0	-0.007	0.009	29.481	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.060	0.009	30.087	0.044	0.044	0.000	0.000	0.000	0.000
300	A	301	TYR	0	0.053	0.041	27.932	0.014	0.014	0.000	0.000	0.000	0.000
301	A	302	THR	0	0.041	0.022	26.180	0.328	0.328	0.000	0.000	0.000	0.000
302	A	303	LEU	0	0.008	0.011	20.468	0.325	0.325	0.000	0.000	0.000	0.000
303	A	304	THR	0	0.021	0.011	23.108	0.537	0.537	0.000	0.000	0.000	0.000
304	A	305	GLN	0	-0.046	-0.030	25.380	0.234	0.234	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.024	-0.002	22.170	0.080	0.080	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.035	-0.013	20.514	0.428	0.428	0.000	0.000	0.000	0.000
307	A	308	ASN	0	0.009	-0.011	21.527	0.475	0.475	0.000	0.000	0.000	0.000
308	A	309	LEU	0	0.016	0.021	24.316	0.065	0.065	0.000	0.000	0.000	0.000
309	A	310	HIS	0	-0.005	-0.017	19.703	0.197	0.197	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.018	-0.012	20.073	0.230	0.230	0.000	0.000	0.000	0.000
311	A	312	ALA	0	0.018	0.003	22.053	-0.095	-0.095	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.027	-0.007	23.428	-0.320	-0.320	0.000	0.000	0.000	0.000
313	A	314	ALA	0	-0.015	0.001	20.431	0.035	0.035	0.000	0.000	0.000	0.000
314	A	315	HIS	1	0.822	0.911	21.634	-13.720	-13.720	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.824	-0.917	25.406	11.094	11.094	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.065	-0.019	28.437	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	318	CYS	0	-0.047	-0.014	29.555	0.232	0.232	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.005	0.014	31.577	0.255	0.255	0.000	0.000	0.000	0.000
319	A	320	PHE	0	-0.055	-0.034	33.552	-0.096	-0.096	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.004	-0.013	27.821	0.344	0.344	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.790	-0.892	31.664	8.889	8.889	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.037	-0.027	32.086	0.296	0.296	0.000	0.000	0.000	0.000
323	A	324	PHE	0	0.002	0.012	34.342	-0.271	-0.271	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.011	0.023	36.276	0.088	0.088	0.000	0.000	0.000	0.000
325	A	326	PRO	0	0.049	0.023	39.050	-0.192	-0.192	0.000	0.000	0.000	0.000
326	A	327	TYR	0	-0.012	-0.060	34.450	0.139	0.139	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.884	-0.955	35.080	8.374	8.374	0.000	0.000	0.000	0.000
328	A	329	ALA	0	0.029	0.035	35.229	0.179	0.179	0.000	0.000	0.000	0.000
329	A	330	PHE	0	-0.020	-0.023	31.674	0.227	0.227	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.812	-0.916	30.699	9.879	9.879	0.000	0.000	0.000	0.000
331	A	332	LEU	0	0.016	0.004	30.957	0.123	0.123	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.020	-0.008	28.642	0.351	0.351	0.000	0.000	0.000	0.000
333	A	334	SER	0	0.012	0.013	27.006	0.732	0.732	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.877	0.951	25.226	-12.528	-12.528	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.030	-0.008	24.691	0.232	0.232	0.000	0.000	0.000	0.000
336	A	337	GLN	0	0.004	-0.006	27.098	-0.170	-0.170	0.000	0.000	0.000	0.000
337	A	338	ILE	0	0.001	0.012	25.098	0.073	0.073	0.000	0.000	0.000	0.000
338	A	339	ARG	1	0.861	0.931	29.523	-9.209	-9.209	0.000	0.000	0.000	0.000
339	A	340	THR	0	0.004	0.006	32.759	0.321	0.321	0.000	0.000	0.000	0.000
340	A	341	ASP	-1	-0.807	-0.891	34.809	8.793	8.793	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.947	0.954	36.606	-7.429	-7.429	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-1.010	-1.007	37.791	8.090	8.090	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.030	0.033	38.256	-0.085	-0.085	0.000	0.000	0.000	0.000
344	A	345	TYR	0	-0.108	-0.063	33.120	0.195	0.195	0.000	0.000	0.000	0.000
345	A	346	VAL	0	0.026	0.032	29.497	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	347	HIS	0	-0.031	-0.040	28.272	0.457	0.457	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.006	-0.005	23.103	0.130	0.130	0.000	0.000	0.000	0.000
348	A	349	PRO	0	-0.023	-0.007	22.493	-0.168	-0.168	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.011	0.001	22.692	0.322	0.322	0.000	0.000	0.000	0.000
350	A	351	GLY	0	-0.011	0.003	19.558	0.411	0.411	0.000	0.000	0.000	0.000
351	A	352	ASN	0	0.026	0.019	13.972	-0.707	-0.707	0.000	0.000	0.000	0.000
352	A	353	GLY	0	0.013	0.017	14.363	-0.407	-0.407	0.000	0.000	0.000	0.000
353	A	354	LEU	0	0.005	-0.017	14.992	-0.816	-0.816	0.000	0.000	0.000	0.000
354	A	355	GLY	0	-0.030	-0.004	17.871	-0.929	-0.929	0.000	0.000	0.000	0.000
355	A	356	VAL	0	-0.028	-0.019	19.503	-0.828	-0.828	0.000	0.000	0.000	0.000
356	A	357	GLU	-1	-0.953	-0.969	20.212	14.607	14.607	0.000	0.000	0.000	0.000
357	A	358	MET	0	0.003	-0.005	22.339	-0.642	-0.642	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.872	-0.954	24.192	10.812	10.812	0.000	0.000	0.000	0.000
359	A	360	TRP	0	0.035	-0.023	20.349	-0.351	-0.351	0.000	0.000	0.000	0.000
360	A	361	ASP	-1	-0.903	-0.952	26.030	10.692	10.692	0.000	0.000	0.000	0.000
361	A	362	ALA	0	-0.038	-0.003	29.445	-0.322	-0.322	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.002	-0.005	25.726	-0.210	-0.210	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.874	0.948	27.335	-11.040	-11.040	0.000	0.000	0.000	0.000
364	A	365	GLU	-1	-0.930	-0.966	29.940	8.434	8.434	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.031	0.032	32.007	-0.220	-0.220	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.047	-0.026	29.667	0.087	0.087	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.005	0.010	31.646	-0.132	-0.132	0.000	0.000	0.000	0.000
368	A	369	ALA	0	-0.079	-0.061	31.310	-0.190	-0.190	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.021	-0.010	27.027	0.236	0.236	0.000	0.000	0.000	0.000
370	A	371	TYR	0	-0.101	-0.071	25.262	-0.330	-0.330	0.000	0.000	0.000	0.000
371	A	372	VAL	0	0.014	0.001	21.743	0.298	0.298	0.000	0.000	0.000	0.000
372	A	373	PHE	0	-0.043	-0.023	19.770	-0.541	-0.541	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.854	-0.937	18.186	15.298	15.298	0.000	0.000	0.000	0.000
374	A	375	GLU	-1	-0.891	-0.942	13.180	19.601	19.601	0.000	0.000	0.000	0.000
375	A	376	GLY	0	-0.071	-0.020	18.074	-0.813	-0.813	0.000	0.000	0.000	0.000

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