FMO DATABASE

FMODB ID: M375Z

Calculation Name: 5GHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GHE

Chain ID: A

ChEMBL ID:

UniProt ID: Q45757

Base Structure: X-ray

Registration Date: 2023-06-20

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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6219976.068305
FMO2-HF: Nuclear repulsion	6068975.853967
FMO2-HF: Total energy	-151000.214338
FMO2-MP2: Total energy	-151448.180445

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.
-16.36	-9.795	21.462	-7.851	-20.178	-0.029

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 : -0.043 / q_NPA : -0.022

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	ILE	0	-0.037	-0.010	3.854	1.526	2.999	-0.019	-0.656	-0.798	0.001
4	A	4	ASP	-1	-0.839	-0.910	6.946	0.303	0.303	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.039	0.003	9.495	0.082	0.082	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.810	0.889	12.007	-0.436	-0.436	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.011	0.004	16.065	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.014	0.003	16.837	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.023	0.022	13.061	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.036	0.002	17.086	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.850	0.892	11.954	0.441	0.441	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.012	-0.011	11.921	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.019	0.011	16.016	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	0.032	17.475	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.023	0.004	12.750	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.008	-0.006	16.056	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.009	-0.006	18.438	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.006	0.011	16.186	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.855	0.918	13.104	0.166	0.166	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.054	-0.014	19.173	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.011	-0.010	22.104	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.097	-0.047	19.890	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.034	-0.028	21.832	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.829	0.924	25.193	0.105	0.105	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.926	0.975	27.141	0.071	0.071	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.028	-0.046	29.149	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.056	0.035	25.977	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.059	-0.033	20.785	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.066	0.037	20.662	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.755	-0.856	15.654	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.053	-0.009	15.579	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.067	-0.058	12.609	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.009	0.005	5.709	0.360	0.360	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.047	0.032	8.564	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.054	-0.034	9.344	-0.089	-0.089	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.001	0.010	6.767	-0.202	-0.202	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.084	0.028	9.961	0.059	0.059	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.063	-0.024	10.014	-0.158	-0.158	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.008	0.000	9.911	-0.111	-0.111	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.005	-0.008	6.410	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.906	0.930	7.556	0.177	0.177	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.049	0.014	5.341	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.863	-0.911	2.319	-4.813	-3.745	1.083	-0.530	-1.620	-0.004
44	A	44	TRP	0	0.051	0.012	3.728	-0.542	-0.101	0.005	-0.064	-0.382	-0.001
45	A	45	ALA	0	0.006	0.023	6.398	0.344	0.344	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.015	-0.011	2.729	-0.444	0.489	0.352	-0.253	-1.033	-0.001
47	A	47	ILE	0	-0.024	-0.016	2.215	0.118	0.460	2.894	-0.639	-2.597	-0.003
48	A	48	GLY	0	0.030	0.012	4.739	0.209	0.263	-0.001	-0.013	-0.040	0.000
49	A	49	ALA	0	-0.012	0.001	7.766	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.049	-0.052	3.183	-0.385	0.313	0.735	-0.281	-1.152	0.002
51	A	51	ILE	0	0.013	0.010	8.325	-0.157	-0.157	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.006	0.003	10.448	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.031	-0.018	11.295	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.050	0.029	12.607	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.058	-0.043	14.294	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.015	0.001	16.503	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.006	15.192	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.036	-0.004	19.257	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.024	-0.010	22.267	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.002	-0.005	24.545	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.757	-0.871	27.262	0.058	0.058	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.003	0.006	29.274	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.031	0.014	25.723	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.027	0.014	22.914	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.794	0.871	25.761	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.030	-0.020	27.487	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.026	-0.014	18.788	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.012	-0.007	22.144	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.032	-0.001	24.434	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.019	0.026	27.885	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.016	-0.014	29.854	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.037	-0.031	33.678	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.878	-0.923	35.858	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.051	0.002	31.640	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.021	0.012	34.147	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.029	0.007	29.044	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.015	0.006	30.138	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.059	0.023	30.514	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.844	-0.895	28.300	0.063	0.063	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.050	0.013	24.716	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.074	-0.049	25.684	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.021	-0.024	23.712	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.006	0.012	20.350	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.005	0.004	21.479	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.846	-0.926	22.764	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.050	-0.014	17.227	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.042	-0.001	17.151	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	CYS	0	0.030	0.016	18.628	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.022	-0.003	18.107	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.873	-0.950	12.728	0.080	0.080	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.808	0.908	15.037	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.037	-0.033	17.359	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.011	-0.004	12.908	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.011	12.936	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.811	-0.902	13.930	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	96	TRP	0	-0.061	-0.023	14.785	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.043	0.011	7.852	0.048	0.048	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.001	-0.004	13.735	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.889	0.956	14.857	0.147	0.147	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.060	-0.048	16.906	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.006	0.021	10.291	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.006	-0.019	10.778	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.017	-0.005	13.220	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.060	-0.026	15.464	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.025	0.025	10.588	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.004	0.006	13.871	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.908	0.956	16.166	0.273	0.273	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.054	0.030	15.618	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.010	0.010	15.012	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.031	0.011	16.928	0.034	0.034	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.893	-0.926	20.188	-0.257	-0.257	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.010	-0.010	16.668	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.007	-0.001	20.734	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.072	-0.048	22.405	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.010	0.006	24.615	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.042	0.024	24.667	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.010	-0.013	23.540	0.013	0.013	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.766	0.887	28.061	0.147	0.147	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.043	-0.013	28.231	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.096	0.048	29.283	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.006	0.008	31.146	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.898	-0.942	31.209	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.106	0.063	32.837	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.069	-0.052	33.929	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.038	-0.036	33.367	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.850	0.923	37.267	0.071	0.071	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.867	0.963	32.144	0.112	0.112	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.779	-0.886	35.757	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.045	0.028	34.022	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.080	-0.062	33.251	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.023	0.003	29.605	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.875	0.923	34.882	0.072	0.072	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.842	0.900	37.624	0.086	0.086	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.081	-0.041	35.481	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.006	-0.011	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.799	-0.875	40.637	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.946	-0.974	42.638	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.012	-0.012	40.049	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.828	-0.897	44.169	-0.053	-0.053	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.097	-0.065	46.855	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.096	-0.048	45.734	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.068	0.042	47.546	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.836	-0.890	50.138	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.100	-0.061	52.391	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.185	-0.105	55.609	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.058	-0.024	52.237	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.873	-0.927	55.493	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.876	-0.958	55.503	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.949	-0.966	54.799	-0.042	-0.042	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.064	-0.034	53.278	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.069	0.040	50.599	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.014	-0.007	49.941	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.785	0.881	47.445	0.056	0.056	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.051	0.037	46.923	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.042	0.023	45.398	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.824	0.904	44.735	0.057	0.057	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.830	-0.922	44.148	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.071	0.043	38.856	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.922	0.957	39.800	0.060	0.060	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.044	-0.013	39.630	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.880	0.946	37.043	0.076	0.076	0.000	0.000	0.000	0.000
162	A	162	CYS	0	0.034	0.026	35.337	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.019	0.000	34.555	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.095	-0.041	33.301	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.036	0.027	30.512	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.002	0.021	29.918	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.923	0.964	30.235	0.112	0.112	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.844	-0.910	28.155	-0.150	-0.150	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.049	0.029	25.732	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.810	0.892	25.315	0.155	0.155	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.035	-0.036	26.366	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.027	0.014	21.933	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.810	-0.873	21.338	-0.223	-0.223	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.812	-0.889	21.895	-0.218	-0.218	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.009	0.004	20.657	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.014	0.005	17.503	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.830	0.891	17.329	0.173	0.173	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.019	-0.002	19.085	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.000	0.019	13.327	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.002	0.006	14.398	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.028	-0.027	15.400	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.048	-0.034	15.497	0.029	0.029	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.010	-0.010	9.457	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.832	-0.905	12.401	-0.365	-0.365	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.016	-0.011	14.499	0.040	0.040	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.004	0.003	8.129	0.033	0.033	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.002	0.012	8.131	0.046	0.046	0.000	0.000	0.000	0.000
188	A	188	HIS	1	0.773	0.855	12.054	0.418	0.418	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.086	0.066	15.653	0.036	0.036	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.757	-0.874	18.061	-0.154	-0.154	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.049	-0.030	19.705	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.765	0.881	23.433	0.154	0.154	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.907	0.937	23.732	0.112	0.112	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.039	0.003	16.665	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.734	-0.828	17.556	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.042	0.017	15.184	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.017	-0.007	8.738	0.037	0.037	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.009	0.008	12.217	0.041	0.041	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.084	-0.058	13.149	0.041	0.041	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.016	0.013	13.523	0.028	0.028	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.028	-0.032	8.816	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.870	0.950	12.687	0.059	0.059	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.834	0.886	15.900	0.042	0.042	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.008	0.001	12.853	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.879	0.944	10.293	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.898	-0.944	16.065	0.015	0.015	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.032	0.009	19.535	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.039	-0.020	14.062	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.038	-0.025	18.738	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.001	0.003	20.850	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.023	0.008	22.010	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.039	-0.043	18.735	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.036	-0.013	22.766	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.038	-0.011	25.640	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.037	-0.045	26.195	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.003	-0.007	23.958	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.812	-0.892	24.968	0.134	0.134	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.001	-0.002	27.388	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.018	0.021	29.741	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.022	0.001	29.400	0.008	0.008	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.061	0.036	28.574	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	HIS	1	0.816	0.891	26.506	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.834	0.899	24.560	-0.113	-0.113	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.860	-0.929	23.690	0.166	0.166	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.000	0.001	23.715	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.022	0.023	20.554	0.023	0.023	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.890	-0.915	18.985	0.314	0.314	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.883	0.940	18.910	-0.142	-0.142	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.013	0.015	16.693	0.027	0.027	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.916	0.957	14.796	-0.207	-0.207	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.070	-0.036	14.384	0.056	0.056	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.018	0.017	15.721	0.048	0.048	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.851	0.929	9.040	-1.115	-1.115	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.005	-0.022	10.919	0.172	0.172	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.051	-0.032	11.690	0.075	0.075	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.032	0.035	11.002	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.767	-0.853	5.910	3.065	3.065	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.883	0.922	7.248	-0.547	-0.547	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.053	-0.029	9.139	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.014	-0.011	5.610	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.840	0.908	2.551	-7.319	-9.427	7.319	-1.795	-3.417	0.014
242	A	242	ALA	0	-0.017	0.009	5.824	-0.258	-0.258	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.809	-0.873	8.479	-0.302	-0.302	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.055	-0.042	9.285	0.160	0.160	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.940	-0.973	10.837	-0.318	-0.318	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.051	-0.018	9.159	0.034	0.034	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.888	-0.928	13.405	-0.127	-0.127	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.763	0.870	16.204	0.050	0.050	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.848	0.909	15.775	0.144	0.144	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.032	-0.014	10.995	0.024	0.024	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.885	-0.935	13.858	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.050	-0.050	9.229	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.006	-0.005	14.743	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.059	0.022	15.342	0.043	0.043	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.007	0.015	17.763	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.012	-0.002	14.360	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.024	0.026	18.324	0.007	0.007	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.024	-0.012	17.141	0.050	0.050	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.007	0.006	16.925	0.029	0.029	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.041	0.007	13.830	0.040	0.040	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.049	0.028	12.328	0.141	0.141	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.042	-0.024	12.800	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.007	-0.005	10.592	0.155	0.155	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.036	0.012	8.715	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.055	-0.029	11.507	0.045	0.045	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.753	-0.888	13.630	-0.157	-0.157	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.011	-0.008	10.041	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.027	-0.023	13.525	0.050	0.050	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.803	-0.873	16.646	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.000	0.014	13.853	0.015	0.015	0.000	0.000	0.000	0.000
271	A	271	THR	0	0.053	0.007	17.057	0.022	0.022	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.001	0.005	15.876	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.014	0.005	13.540	0.034	0.034	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.009	-0.012	16.467	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	HIS	0	-0.050	-0.013	20.112	-0.018	-0.018	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.009	-0.012	14.914	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.824	0.906	19.040	-0.162	-0.162	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.026	0.010	20.603	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.010	-0.012	21.368	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.020	0.001	18.424	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.798	-0.884	22.045	0.139	0.139	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.854	-0.910	25.361	0.106	0.106	0.000	0.000	0.000	0.000
283	A	283	ILE	0	-0.030	-0.016	22.069	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.776	0.867	25.292	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.829	0.891	26.782	-0.120	-0.120	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.087	-0.044	28.390	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.060	-0.016	25.209	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.796	-0.878	29.814	0.094	0.094	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.051	-0.038	32.335	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.007	0.000	33.007	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.069	-0.037	33.302	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.084	0.018	32.838	0.009	0.009	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.855	-0.919	31.589	0.087	0.087	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.014	0.014	28.335	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.751	-0.866	27.853	0.116	0.116	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.829	0.884	27.160	-0.076	-0.076	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.765	-0.852	25.775	0.108	0.108	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.002	-0.011	23.092	0.014	0.014	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.774	0.879	22.189	-0.088	-0.088	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.022	-0.010	21.674	0.016	0.016	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.012	-0.009	20.197	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.009	0.002	18.634	0.021	0.021	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.021	0.012	16.775	0.030	0.030	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.005	0.020	15.540	0.046	0.046	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.015	0.007	14.759	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	SER	0	0.002	-0.018	12.037	0.075	0.075	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.003	-0.005	10.842	0.123	0.123	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.038	-0.043	10.810	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.040	-0.006	6.938	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.792	-0.898	6.325	1.165	1.165	0.000	0.000	0.000	0.000
311	A	311	ILE	0	0.006	0.009	6.653	0.074	0.074	0.000	0.000	0.000	0.000
312	A	312	ASP	-1	-0.761	-0.854	6.065	-0.168	-0.168	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.031	-0.005	2.309	-5.086	-3.471	3.883	-2.161	-3.337	-0.016
314	A	314	LEU	0	0.009	0.002	2.599	-3.025	-2.336	0.846	-0.035	-1.500	-0.018
315	A	315	TYR	0	-0.010	-0.016	5.371	-0.408	-0.378	-0.001	-0.002	-0.028	0.000
316	A	316	SER	0	-0.037	-0.041	2.643	-0.291	0.099	0.405	-0.161	-0.634	0.000
317	A	317	GLN	0	-0.033	-0.040	2.194	-0.925	-0.214	3.941	-1.208	-3.444	-0.003
318	A	318	GLY	0	0.058	0.036	3.721	0.386	0.615	0.020	-0.053	-0.196	0.000
319	A	319	GLN	0	0.022	0.008	6.948	0.359	0.359	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.815	-0.882	4.960	-0.278	-0.278	0.000	0.000	0.000	0.000
321	A	321	ALA	0	0.034	0.012	6.950	0.270	0.270	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.003	-0.001	8.456	0.223	0.223	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.808	0.886	9.283	0.576	0.576	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.013	0.007	7.605	0.131	0.131	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.027	0.000	10.517	0.108	0.108	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.006	0.006	13.842	0.061	0.061	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.780	0.876	13.265	0.385	0.385	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.024	0.012	14.985	0.045	0.045	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.029	-0.015	16.693	0.026	0.026	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.011	0.004	19.036	0.032	0.032	0.000	0.000	0.000	0.000
331	A	331	ILE	0	-0.006	0.011	16.973	0.028	0.028	0.000	0.000	0.000	0.000
332	A	332	TRP	0	0.041	0.010	19.513	0.036	0.036	0.000	0.000	0.000	0.000
333	A	333	ALA	0	0.005	0.000	22.861	0.020	0.020	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.053	-0.032	23.563	0.023	0.023	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.008	0.006	22.780	0.013	0.013	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.011	0.001	26.567	0.012	0.012	0.000	0.000	0.000	0.000
337	A	337	ALA	0	-0.012	-0.012	28.752	0.011	0.011	0.000	0.000	0.000	0.000
338	A	338	GLN	0	0.037	0.015	27.025	0.012	0.012	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.031	0.024	30.272	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.789	-0.869	32.756	-0.087	-0.087	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.023	0.001	33.951	0.005	0.005	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.034	0.033	34.823	0.005	0.005	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.773	0.846	36.656	0.096	0.096	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.100	-0.063	38.200	0.005	0.005	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.007	-0.012	38.919	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.008	-0.025	38.256	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.014	0.003	40.211	0.002	0.002	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.095	-0.052	42.481	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.860	-0.918	40.258	-0.059	-0.059	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.013	0.037	42.607	0.002	0.002	0.000	0.000	0.000	0.000
351	A	351	GLN	0	-0.052	-0.039	45.368	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.916	-0.942	48.083	-0.044	-0.044	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.120	-0.092	46.768	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.873	-0.924	49.485	-0.039	-0.039	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.932	-0.950	45.531	-0.045	-0.045	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.026	-0.006	43.449	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.869	-0.922	41.871	-0.051	-0.051	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.964	-0.982	38.504	-0.056	-0.056	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.025	0.007	37.519	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	360	GLN	0	-0.084	-0.067	37.154	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	361	ILE	0	0.043	0.019	36.020	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.857	-0.913	33.552	-0.085	-0.085	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.040	-0.021	32.517	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.863	-0.897	32.875	-0.077	-0.077	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.821	-0.906	30.612	-0.096	-0.096	0.000	0.000	0.000	0.000
366	A	366	ALA	0	-0.011	-0.007	28.375	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.060	-0.054	27.882	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.874	-0.940	28.166	-0.112	-0.112	0.000	0.000	0.000	0.000
369	A	369	ALA	0	-0.044	-0.018	24.784	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	370	TRP	0	-0.044	-0.047	22.390	-0.032	-0.032	0.000	0.000	0.000	0.000
371	A	371	LEU	0	-0.014	-0.008	23.849	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	372	VAL	0	-0.025	0.010	20.160	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.014	-0.003	18.624	-0.023	-0.023	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.017	0.014	19.189	-0.034	-0.034	0.000	0.000	0.000	0.000
375	A	375	GLN	0	-0.069	-0.046	21.269	0.002	0.002	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.752	-0.841	14.942	-0.403	-0.403	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.028	-0.005	16.161	-0.046	-0.046	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.913	0.965	17.248	0.169	0.169	0.000	0.000	0.000	0.000
379	A	379	ASP	-1	-0.858	-0.938	17.431	-0.234	-0.234	0.000	0.000	0.000	0.000
380	A	380	PHE	0	-0.001	0.017	9.801	-0.024	-0.024	0.000	0.000	0.000	0.000
381	A	381	THR	0	0.006	-0.029	14.632	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.063	-0.031	17.132	0.019	0.019	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.083	-0.044	15.609	0.071	0.071	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.033	0.038	13.411	-0.016	-0.016	0.000	0.000	0.000	0.000
385	A	385	TYR	0	-0.003	0.004	13.300	0.057	0.057	0.000	0.000	0.000	0.000
386	A	386	SER	0	-0.001	0.010	15.126	-0.021	-0.021	0.000	0.000	0.000	0.000

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