FMO DATABASE

FMODB ID: V55K1

Calculation Name: 4KMH-A-Xray372

Preferred Name: Suppressor of fused homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KMH

Chain ID: A

ChEMBL ID: CHEMBL5390

UniProt ID: Q9UMX1

Base Structure: X-ray

Registration Date: 2023-06-21

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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6103253.233882
FMO2-HF: Nuclear repulsion	5950573.341237
FMO2-HF: Total energy	-152679.892646
FMO2-MP2: Total energy	-153125.481913

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:-3:ARG)

Summations of interaction energy for fragment #1(A:-3:ARG)

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.
-168.187	-165.701	15.711	-8.514	-9.684	-0.088

Interaction energy analysis for fragmet #1(A:-3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.951

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	-1	SER	0	0.030	0.007	1.905	-23.938	-24.126	12.003	-5.808	-6.007	-0.056
4	A	0	HIS	0	-0.037	-0.031	2.273	-18.302	-15.944	3.679	-2.605	-3.433	-0.032
5	A	1	MET	0	0.002	0.005	3.562	4.811	5.127	0.029	-0.101	-0.244	0.000
6	A	2	ALA	0	-0.004	0.008	7.238	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	3	GLU	-1	-0.933	-0.956	9.950	-19.855	-19.855	0.000	0.000	0.000	0.000
8	A	20	PRO	0	0.063	0.013	31.725	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	21	THR	0	-0.046	-0.007	29.550	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.007	0.010	32.511	0.157	0.157	0.000	0.000	0.000	0.000
11	A	23	PRO	0	0.013	0.006	35.507	0.037	0.037	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.024	0.022	39.156	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.003	-0.006	41.132	0.082	0.082	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.004	-0.016	43.687	0.098	0.098	0.000	0.000	0.000	0.000
15	A	27	ALA	0	0.053	0.016	43.739	0.103	0.103	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.017	-0.018	45.849	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.024	-0.008	49.112	0.107	0.107	0.000	0.000	0.000	0.000
18	A	30	PHE	0	-0.055	0.002	46.100	0.084	0.084	0.000	0.000	0.000	0.000
19	A	31	PRO	0	0.012	0.022	49.253	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	32	PRO	0	0.019	-0.011	47.461	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.032	0.021	46.532	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	34	LEU	0	0.005	0.009	46.762	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	35	HIS	0	-0.048	-0.027	41.539	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.031	0.011	41.680	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.050	0.042	40.979	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	38	TYR	0	-0.005	-0.009	41.359	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.039	-0.025	38.715	-0.186	-0.186	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.760	-0.875	35.612	-9.136	-9.136	0.000	0.000	0.000	0.000
29	A	41	CYS	0	-0.073	-0.026	36.783	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	42	ARG	1	0.877	0.919	36.369	8.225	8.225	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.805	0.909	30.724	9.241	9.241	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.049	-0.017	32.274	-0.329	-0.329	0.000	0.000	0.000	0.000
33	A	45	TYR	0	-0.024	-0.018	33.577	-0.192	-0.192	0.000	0.000	0.000	0.000
34	A	46	PRO	0	-0.006	0.009	31.112	0.218	0.218	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.941	-0.978	33.369	-8.964	-8.964	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.038	-0.016	35.138	0.456	0.456	0.000	0.000	0.000	0.000
37	A	49	PRO	0	0.012	0.011	38.304	0.107	0.107	0.000	0.000	0.000	0.000
38	A	50	ASN	0	-0.032	-0.027	40.080	0.145	0.145	0.000	0.000	0.000	0.000
39	A	51	PRO	0	0.005	0.027	42.437	0.053	0.053	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.007	0.001	44.282	0.133	0.133	0.000	0.000	0.000	0.000
41	A	53	GLN	0	-0.022	-0.040	46.958	0.014	0.014	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.010	0.019	49.867	0.109	0.109	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.052	-0.034	52.555	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.065	0.047	54.902	0.090	0.090	0.000	0.000	0.000	0.000
45	A	57	ILE	0	-0.046	-0.030	58.121	0.001	0.001	0.000	0.000	0.000	0.000
46	A	58	VAL	0	-0.024	-0.018	60.459	0.047	0.047	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.947	0.977	56.556	5.556	5.556	0.000	0.000	0.000	0.000
48	A	60	TYR	0	0.107	0.068	60.409	0.094	0.094	0.000	0.000	0.000	0.000
49	A	61	TRP	0	-0.005	-0.008	57.681	0.068	0.068	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.093	-0.057	63.553	0.067	0.067	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.012	0.001	65.916	0.078	0.078	0.000	0.000	0.000	0.000
52	A	64	GLY	0	-0.051	-0.013	63.763	0.034	0.034	0.000	0.000	0.000	0.000
53	A	65	PRO	0	0.009	-0.001	63.453	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.856	-0.923	58.690	-5.329	-5.329	0.000	0.000	0.000	0.000
55	A	67	PRO	0	-0.017	-0.012	57.541	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.034	0.002	52.505	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.784	-0.886	53.763	-5.633	-5.633	0.000	0.000	0.000	0.000
58	A	70	TYR	0	-0.058	-0.047	50.247	0.051	0.051	0.000	0.000	0.000	0.000
59	A	71	VAL	0	0.028	0.020	49.159	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.013	0.000	44.601	0.077	0.077	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.040	0.000	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	TYR	0	0.018	0.010	39.823	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.813	0.876	38.643	8.017	8.017	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.021	0.010	35.206	-0.444	-0.444	0.000	0.000	0.000	0.000
65	A	77	VAL	0	0.008	-0.009	32.340	0.149	0.149	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.016	0.025	34.645	0.047	0.047	0.000	0.000	0.000	0.000
67	A	79	SER	0	-0.008	-0.035	29.534	-0.368	-0.368	0.000	0.000	0.000	0.000
68	A	80	PRO	0	0.046	0.038	32.333	0.010	0.010	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.036	-0.017	28.234	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	82	ALA	0	-0.060	-0.023	29.250	-0.163	-0.163	0.000	0.000	0.000	0.000
71	A	83	ASN	0	-0.030	-0.013	31.262	0.262	0.262	0.000	0.000	0.000	0.000
72	A	84	ILE	0	0.004	0.006	33.018	0.206	0.206	0.000	0.000	0.000	0.000
73	A	85	PRO	0	0.038	0.024	35.687	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.799	-0.875	37.916	-8.282	-8.282	0.000	0.000	0.000	0.000
75	A	87	HIS	0	-0.028	-0.017	37.240	0.199	0.199	0.000	0.000	0.000	0.000
76	A	88	TRP	0	-0.040	-0.020	40.815	-0.221	-0.221	0.000	0.000	0.000	0.000
77	A	89	HIS	0	-0.005	0.012	39.755	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	90	TYR	0	-0.056	-0.049	42.754	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.031	0.002	41.146	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	92	SER	0	-0.017	-0.013	45.726	0.049	0.049	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.063	-0.026	44.688	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.022	-0.023	50.075	0.123	0.123	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.019	0.026	51.540	0.113	0.113	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.053	-0.027	49.284	0.015	0.015	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.801	-0.927	51.389	-5.775	-5.775	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.042	-0.017	49.577	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	99	TYR	0	-0.082	-0.105	51.421	-0.100	-0.100	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.033	0.036	54.006	0.013	0.013	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.856	-0.915	54.832	-5.439	-5.439	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.013	-0.010	58.384	0.086	0.086	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.768	0.883	57.882	5.570	5.570	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.043	-0.027	58.133	0.071	0.071	0.000	0.000	0.000	0.000
93	A	105	HIS	0	0.015	0.018	55.345	0.076	0.076	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.942	-0.970	58.454	-5.152	-5.152	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.032	-0.020	53.061	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	108	THR	0	0.009	0.005	53.836	0.057	0.057	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.041	-0.008	53.199	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.023	-0.024	47.581	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.933	-0.962	48.337	-6.574	-6.574	0.000	0.000	0.000	0.000
100	A	112	GLY	0	-0.004	0.009	49.067	0.110	0.110	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.018	0.007	49.158	-0.138	-0.138	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.030	0.034	48.809	0.147	0.147	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.007	-0.002	50.747	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	116	PHE	0	0.025	0.002	53.466	0.025	0.025	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.017	-0.009	49.697	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	118	PHE	0	-0.059	-0.029	47.502	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.692	-0.800	46.527	-6.218	-6.218	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.021	0.005	47.045	-0.103	-0.103	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.037	-0.059	42.775	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	122	PHE	0	0.015	0.006	45.237	0.078	0.078	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.845	0.916	37.471	7.985	7.985	0.000	0.000	0.000	0.000
112	A	124	LEU	0	0.009	0.028	43.888	0.058	0.058	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.941	0.967	42.772	6.858	6.858	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.858	0.944	41.968	7.490	7.490	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.884	-0.939	44.425	-6.572	-6.572	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.037	-0.040	45.462	-0.173	-0.173	0.000	0.000	0.000	0.000
117	A	129	GLY	0	-0.032	-0.015	47.073	0.140	0.140	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.795	-0.894	47.060	-6.521	-6.521	0.000	0.000	0.000	0.000
119	A	131	SER	0	-0.077	-0.049	45.672	-0.170	-0.170	0.000	0.000	0.000	0.000
120	A	132	ALA	0	0.007	-0.010	46.286	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	133	PRO	0	0.019	0.026	45.687	0.048	0.048	0.000	0.000	0.000	0.000
122	A	134	PRO	0	0.030	0.025	47.697	0.141	0.141	0.000	0.000	0.000	0.000
123	A	135	THR	0	0.047	0.002	50.676	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	136	TRP	0	0.052	0.028	51.511	0.035	0.035	0.000	0.000	0.000	0.000
125	A	137	PRO	0	0.032	0.024	49.936	0.075	0.075	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.012	0.006	52.307	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	139	GLU	-1	-0.872	-0.948	53.166	-5.344	-5.344	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.008	0.013	52.402	0.070	0.070	0.000	0.000	0.000	0.000
129	A	141	MET	0	-0.048	-0.030	48.499	0.008	0.008	0.000	0.000	0.000	0.000
130	A	142	GLN	0	0.013	0.009	53.849	0.041	0.041	0.000	0.000	0.000	0.000
131	A	143	GLY	0	-0.026	-0.025	56.926	0.080	0.080	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.015	0.000	53.114	0.073	0.073	0.000	0.000	0.000	0.000
133	A	145	ALA	0	0.023	0.014	55.413	0.027	0.027	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.834	0.910	56.942	5.290	5.290	0.000	0.000	0.000	0.000
135	A	147	TYR	0	-0.036	-0.010	58.967	0.091	0.091	0.000	0.000	0.000	0.000
136	A	148	VAL	0	-0.026	-0.015	55.460	0.045	0.045	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.012	-0.005	56.363	0.008	0.008	0.000	0.000	0.000	0.000
138	A	150	GLN	0	-0.076	-0.024	60.840	0.085	0.085	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.053	-0.026	61.785	0.084	0.084	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.898	-0.928	60.400	-5.173	-5.173	0.000	0.000	0.000	0.000
141	A	153	ASN	0	-0.070	-0.039	59.068	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.014	-0.018	53.248	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.001	0.004	52.409	0.031	0.031	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.013	0.002	49.853	-0.113	-0.113	0.000	0.000	0.000	0.000
145	A	157	SER	0	-0.071	-0.058	44.435	0.040	0.040	0.000	0.000	0.000	0.000
146	A	158	GLY	0	-0.007	-0.011	47.478	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.869	-0.932	49.381	-5.858	-5.858	0.000	0.000	0.000	0.000
148	A	160	HIS	0	-0.010	-0.026	52.020	-0.074	-0.074	0.000	0.000	0.000	0.000
149	A	161	VAL	0	-0.011	-0.012	54.314	0.085	0.085	0.000	0.000	0.000	0.000
150	A	162	SER	0	-0.041	-0.027	56.819	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	163	TRP	0	-0.006	-0.002	57.991	0.074	0.074	0.000	0.000	0.000	0.000
152	A	164	HIS	0	-0.029	-0.024	60.127	0.067	0.067	0.000	0.000	0.000	0.000
153	A	165	SER	0	0.019	0.006	60.549	0.131	0.131	0.000	0.000	0.000	0.000
154	A	166	PRO	0	-0.009	0.017	58.382	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	167	LEU	0	-0.011	-0.002	52.850	0.022	0.022	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.845	-0.917	54.491	-5.778	-5.778	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.072	-0.047	56.507	0.020	0.020	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.068	-0.040	56.720	0.072	0.072	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.885	-0.946	59.545	-4.998	-4.998	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.102	-0.077	54.661	0.007	0.007	0.000	0.000	0.000	0.000
161	A	173	ARG	1	0.862	0.927	56.197	5.622	5.622	0.000	0.000	0.000	0.000
162	A	174	ILE	0	-0.020	0.000	51.365	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	175	GLN	0	-0.001	-0.011	55.143	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	176	HIS	0	0.031	0.020	55.731	0.059	0.059	0.000	0.000	0.000	0.000
165	A	177	MET	0	-0.014	-0.001	52.396	-0.133	-0.133	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.002	0.012	49.522	0.100	0.100	0.000	0.000	0.000	0.000
167	A	179	LEU	0	0.011	0.011	48.366	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	180	THR	0	0.047	0.031	42.614	0.005	0.005	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.851	-0.908	40.717	-7.424	-7.424	0.000	0.000	0.000	0.000
170	A	182	ASP	-1	-0.737	-0.859	39.124	-7.986	-7.986	0.000	0.000	0.000	0.000
171	A	183	PRO	0	-0.021	0.006	35.924	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.044	-0.029	32.503	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	185	MET	0	-0.068	-0.027	35.065	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	186	GLN	0	-0.008	0.004	33.778	0.061	0.061	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.018	-0.003	37.157	0.115	0.115	0.000	0.000	0.000	0.000
176	A	188	VAL	0	-0.015	0.013	38.829	-0.180	-0.180	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.038	-0.020	40.920	0.101	0.101	0.000	0.000	0.000	0.000
178	A	190	THR	0	-0.044	-0.021	42.836	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.027	-0.040	45.600	0.022	0.022	0.000	0.000	0.000	0.000
180	A	192	PHE	0	-0.023	-0.018	48.079	0.106	0.106	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.082	0.069	48.456	0.108	0.108	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.061	-0.037	43.720	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	195	VAL	0	0.008	0.002	44.596	0.156	0.156	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.027	-0.018	43.225	-0.210	-0.210	0.000	0.000	0.000	0.000
185	A	197	PHE	0	0.023	-0.012	40.609	0.114	0.114	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.015	0.022	43.412	-0.141	-0.141	0.000	0.000	0.000	0.000
187	A	199	GLN	0	-0.022	-0.021	41.715	-0.081	-0.081	0.000	0.000	0.000	0.000
188	A	200	ILE	0	0.011	-0.007	45.440	0.058	0.058	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.038	-0.018	45.428	-0.136	-0.136	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.011	0.005	48.111	0.142	0.142	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.025	-0.016	50.144	-0.089	-0.089	0.000	0.000	0.000	0.000
192	A	204	CYS	0	0.013	0.007	52.560	0.109	0.109	0.000	0.000	0.000	0.000
193	A	205	THR	0	0.037	0.008	55.665	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.860	-0.936	56.554	-5.432	-5.432	0.000	0.000	0.000	0.000
195	A	207	GLU	-1	-0.729	-0.878	51.812	-6.154	-6.154	0.000	0.000	0.000	0.000
196	A	208	LEU	0	-0.025	-0.010	54.161	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	209	HIS	0	-0.026	-0.020	56.046	0.085	0.085	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.017	0.005	54.077	0.025	0.025	0.000	0.000	0.000	0.000
199	A	211	ALA	0	0.002	0.000	52.746	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.035	-0.013	54.146	0.007	0.007	0.000	0.000	0.000	0.000
201	A	213	GLN	0	-0.032	-0.022	57.545	0.118	0.118	0.000	0.000	0.000	0.000
202	A	214	TRP	0	-0.024	0.009	47.809	0.014	0.014	0.000	0.000	0.000	0.000
203	A	215	ASN	0	0.007	-0.005	49.818	-0.086	-0.086	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.053	0.027	50.678	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	217	GLN	0	0.019	-0.005	45.141	-0.140	-0.140	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.017	0.033	45.782	-0.176	-0.176	0.000	0.000	0.000	0.000
207	A	219	ILE	0	0.006	-0.005	46.809	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	220	LEU	0	-0.022	-0.014	44.711	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.888	-0.949	39.666	-8.056	-8.056	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.024	-0.009	42.542	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.015	0.020	44.472	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	224	ARG	1	0.865	0.939	38.758	7.636	7.636	0.000	0.000	0.000	0.000
213	A	225	THR	0	-0.138	-0.067	39.498	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	226	VAL	0	0.033	0.022	41.024	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	227	PRO	0	-0.010	-0.020	39.595	0.041	0.041	0.000	0.000	0.000	0.000
216	A	228	ILE	0	-0.021	-0.014	41.431	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.012	0.016	44.663	0.137	0.137	0.000	0.000	0.000	0.000
218	A	230	GLY	0	0.046	0.011	43.886	0.159	0.159	0.000	0.000	0.000	0.000
219	A	231	GLY	0	-0.005	0.010	39.623	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.039	0.001	35.182	0.110	0.110	0.000	0.000	0.000	0.000
221	A	233	TRP	0	-0.055	-0.042	32.430	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	234	LEU	0	0.002	0.016	38.550	0.103	0.103	0.000	0.000	0.000	0.000
223	A	235	ILE	0	-0.027	-0.012	38.720	0.076	0.076	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.049	0.023	43.057	0.107	0.107	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.858	-0.935	46.177	-6.700	-6.700	0.000	0.000	0.000	0.000
226	A	238	MET	0	-0.008	-0.001	47.809	0.036	0.036	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.819	0.934	50.379	6.157	6.157	0.000	0.000	0.000	0.000
228	A	240	ARG	1	0.803	0.931	48.467	6.394	6.394	0.000	0.000	0.000	0.000
229	A	241	GLY	0	-0.009	0.000	51.311	0.102	0.102	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.923	-0.958	52.288	-5.863	-5.863	0.000	0.000	0.000	0.000
231	A	243	THR	0	-0.013	-0.010	51.898	-0.153	-0.153	0.000	0.000	0.000	0.000
232	A	244	ILE	0	0.006	-0.016	47.787	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	245	PHE	0	-0.017	-0.011	50.031	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	246	GLU	-1	-0.835	-0.921	52.736	-5.614	-5.614	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.059	-0.019	47.154	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.907	-0.972	46.459	-6.852	-6.852	0.000	0.000	0.000	0.000
237	A	249	PRO	0	0.028	0.012	49.597	0.041	0.041	0.000	0.000	0.000	0.000
238	A	250	HIS	0	-0.001	0.001	48.672	0.088	0.088	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.049	-0.018	45.957	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	252	GLN	0	-0.032	-0.023	49.872	0.043	0.043	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.862	-0.925	51.616	-6.020	-6.020	0.000	0.000	0.000	0.000
242	A	254	ARG	1	0.893	0.948	41.936	7.166	7.166	0.000	0.000	0.000	0.000
243	A	255	VAL	0	-0.026	-0.006	49.952	-0.066	-0.066	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.831	-0.926	52.089	-5.806	-5.806	0.000	0.000	0.000	0.000
245	A	257	LYS	1	0.950	0.989	49.630	6.292	6.292	0.000	0.000	0.000	0.000
246	A	258	GLY	0	0.030	0.027	50.707	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	259	ILE	0	-0.035	-0.018	51.356	0.049	0.049	0.000	0.000	0.000	0.000
248	A	260	GLU	-1	-0.994	-0.992	54.314	-5.732	-5.732	0.000	0.000	0.000	0.000
249	A	261	THR	0	-0.078	-0.050	49.348	0.010	0.010	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.862	-0.935	49.846	-6.423	-6.423	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.022	0.009	52.610	0.080	0.080	0.000	0.000	0.000	0.000
252	A	264	SER	0	-0.001	-0.015	55.660	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	265	ASN	0	-0.082	-0.040	54.900	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	266	LEU	0	0.036	0.026	58.265	0.068	0.068	0.000	0.000	0.000	0.000
255	A	267	SER	0	-0.030	-0.021	61.494	0.041	0.041	0.000	0.000	0.000	0.000
256	A	268	GLY	0	0.003	-0.012	64.502	0.088	0.088	0.000	0.000	0.000	0.000
257	A	269	VAL	0	0.000	0.014	66.156	-0.062	-0.062	0.000	0.000	0.000	0.000
258	A	270	SER	0	-0.033	-0.016	68.387	0.069	0.069	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.018	-0.005	70.736	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.938	0.980	72.677	4.301	4.301	0.000	0.000	0.000	0.000
261	A	273	CYS	0	-0.025	-0.007	74.708	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	274	ALA	0	0.013	0.002	76.781	0.046	0.046	0.000	0.000	0.000	0.000
263	A	275	TRP	0	-0.063	-0.041	79.399	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.860	-0.923	81.308	-3.744	-3.744	0.000	0.000	0.000	0.000
265	A	277	ASP	-1	-0.896	-0.967	84.075	-3.730	-3.730	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.102	-0.035	84.482	0.033	0.033	0.000	0.000	0.000	0.000
267	A	279	SER	0	-0.002	0.000	88.009	0.024	0.024	0.000	0.000	0.000	0.000
268	A	362	ARG	1	0.930	0.957	85.621	3.685	3.685	0.000	0.000	0.000	0.000
269	A	363	THR	0	0.042	0.004	82.729	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	364	ARG	1	0.913	0.985	85.770	3.728	3.728	0.000	0.000	0.000	0.000
271	A	365	GLN	0	-0.006	-0.011	83.838	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	366	LEU	0	-0.026	-0.015	82.957	0.053	0.053	0.000	0.000	0.000	0.000
273	A	367	GLU	-1	-0.907	-0.958	83.852	-3.703	-3.703	0.000	0.000	0.000	0.000
274	A	368	SER	0	-0.018	-0.017	83.630	-0.045	-0.045	0.000	0.000	0.000	0.000
275	A	369	VAL	0	0.018	0.010	79.436	0.018	0.018	0.000	0.000	0.000	0.000
276	A	370	HIS	0	-0.013	-0.018	80.374	0.015	0.015	0.000	0.000	0.000	0.000
277	A	371	LEU	0	-0.030	-0.013	75.092	0.019	0.019	0.000	0.000	0.000	0.000
278	A	372	LYS	1	0.873	0.946	78.008	3.854	3.854	0.000	0.000	0.000	0.000
279	A	373	PHE	0	0.063	0.029	73.062	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	374	ASN	0	0.057	0.044	72.173	0.017	0.017	0.000	0.000	0.000	0.000
281	A	375	GLN	0	0.030	0.008	69.685	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	376	GLU	-1	-0.882	-0.949	68.491	-4.586	-4.586	0.000	0.000	0.000	0.000
283	A	377	SER	0	-0.025	-0.027	67.902	-0.061	-0.061	0.000	0.000	0.000	0.000
284	A	378	GLY	0	0.031	-0.011	68.963	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	379	ALA	0	0.032	0.012	65.190	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	380	LEU	0	-0.022	-0.001	63.425	-0.071	-0.071	0.000	0.000	0.000	0.000
287	A	381	ILE	0	-0.022	0.009	64.908	-0.040	-0.040	0.000	0.000	0.000	0.000
288	A	382	PRO	0	0.059	0.029	62.613	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	383	LEU	0	0.051	0.035	60.382	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	384	CYS	0	-0.075	-0.027	62.013	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	385	LEU	0	0.023	-0.011	64.899	0.012	0.012	0.000	0.000	0.000	0.000
292	A	386	ARG	1	1.017	0.992	58.911	5.275	5.275	0.000	0.000	0.000	0.000
293	A	387	GLY	0	0.057	0.037	58.818	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	388	ARG	1	0.715	0.837	59.681	5.120	5.120	0.000	0.000	0.000	0.000
295	A	389	LEU	0	-0.015	-0.002	62.320	0.006	0.006	0.000	0.000	0.000	0.000
296	A	390	LEU	0	0.011	0.006	60.697	0.039	0.039	0.000	0.000	0.000	0.000
297	A	391	HIS	0	-0.062	-0.014	55.396	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	392	GLY	0	-0.029	-0.006	60.402	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	393	ARG	1	0.891	0.957	56.131	5.566	5.566	0.000	0.000	0.000	0.000
300	A	394	HIS	0	0.037	0.013	63.948	0.002	0.002	0.000	0.000	0.000	0.000
301	A	395	PHE	0	0.011	0.012	64.488	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	396	THR	0	-0.065	-0.024	67.574	0.106	0.106	0.000	0.000	0.000	0.000
303	A	397	TYR	0	0.035	0.016	68.487	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	398	LYS	1	0.962	0.973	71.669	4.506	4.506	0.000	0.000	0.000	0.000
305	A	399	SER	0	0.047	0.027	74.284	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	400	ILE	0	-0.041	-0.012	73.551	0.003	0.003	0.000	0.000	0.000	0.000
307	A	401	THR	0	-0.024	-0.013	76.550	0.024	0.024	0.000	0.000	0.000	0.000
308	A	402	GLY	0	-0.001	0.000	80.356	0.020	0.020	0.000	0.000	0.000	0.000
309	A	403	ASP	-1	-0.903	-0.963	80.444	-3.894	-3.894	0.000	0.000	0.000	0.000
310	A	404	MET	0	-0.103	-0.021	80.242	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	405	ALA	0	0.020	0.001	75.897	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	406	ILE	0	0.007	0.008	73.961	0.054	0.054	0.000	0.000	0.000	0.000
313	A	407	THR	0	-0.026	0.002	71.054	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	408	PHE	0	0.034	0.015	69.457	0.060	0.060	0.000	0.000	0.000	0.000
315	A	409	VAL	0	0.005	-0.013	69.501	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	410	SER	0	0.079	0.041	66.213	0.022	0.022	0.000	0.000	0.000	0.000
317	A	411	THR	0	0.026	-0.017	67.824	0.016	0.016	0.000	0.000	0.000	0.000
318	A	412	GLY	0	-0.017	0.017	66.137	0.036	0.036	0.000	0.000	0.000	0.000
319	A	413	VAL	0	-0.033	-0.007	66.313	-0.057	-0.057	0.000	0.000	0.000	0.000
320	A	414	GLU	-1	-0.895	-0.950	68.721	-4.522	-4.522	0.000	0.000	0.000	0.000
321	A	415	GLY	0	-0.062	-0.036	71.161	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	416	ALA	0	-0.017	0.005	73.136	0.047	0.047	0.000	0.000	0.000	0.000
323	A	417	PHE	0	-0.040	-0.041	74.952	0.041	0.041	0.000	0.000	0.000	0.000
324	A	418	ALA	0	-0.063	-0.017	76.203	0.064	0.064	0.000	0.000	0.000	0.000
325	A	419	THR	0	-0.020	-0.024	75.892	-0.037	-0.037	0.000	0.000	0.000	0.000
326	A	420	GLU	-1	-0.862	-0.941	72.867	-4.388	-4.388	0.000	0.000	0.000	0.000
327	A	421	GLU	-1	-0.931	-0.965	76.677	-4.098	-4.098	0.000	0.000	0.000	0.000
328	A	422	HIS	1	0.833	0.920	79.949	4.042	4.042	0.000	0.000	0.000	0.000
329	A	423	PRO	0	0.061	0.049	77.231	0.000	0.000	0.000	0.000	0.000	0.000
330	A	424	TYR	0	-0.005	-0.008	77.096	-0.074	-0.074	0.000	0.000	0.000	0.000
331	A	425	ALA	0	0.013	0.015	79.819	0.073	0.073	0.000	0.000	0.000	0.000
332	A	426	ALA	0	0.060	0.029	80.280	-0.050	-0.050	0.000	0.000	0.000	0.000
333	A	427	HIS	0	-0.032	-0.010	81.460	0.075	0.075	0.000	0.000	0.000	0.000
334	A	428	GLY	0	-0.011	-0.011	82.851	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	429	PRO	0	0.034	0.006	82.544	0.006	0.006	0.000	0.000	0.000	0.000
336	A	430	TRP	0	-0.004	-0.011	73.943	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	431	LEU	0	-0.024	-0.008	77.744	0.025	0.025	0.000	0.000	0.000	0.000
338	A	432	GLN	0	0.035	0.012	75.405	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	433	ILE	0	0.013	0.001	74.302	0.061	0.061	0.000	0.000	0.000	0.000
340	A	434	LEU	0	-0.042	-0.006	71.944	-0.067	-0.067	0.000	0.000	0.000	0.000
341	A	435	LEU	0	-0.046	-0.034	70.323	0.050	0.050	0.000	0.000	0.000	0.000
342	A	436	THR	0	0.031	0.002	69.718	-0.053	-0.053	0.000	0.000	0.000	0.000
343	A	437	GLU	-1	-0.901	-0.954	63.102	-5.087	-5.087	0.000	0.000	0.000	0.000
344	A	438	GLU	-1	-0.918	-0.962	66.304	-4.604	-4.604	0.000	0.000	0.000	0.000
345	A	439	PHE	0	-0.055	-0.034	67.981	0.030	0.030	0.000	0.000	0.000	0.000
346	A	440	VAL	0	0.025	-0.008	65.265	0.030	0.030	0.000	0.000	0.000	0.000
347	A	441	GLU	-1	-0.886	-0.934	61.763	-5.210	-5.210	0.000	0.000	0.000	0.000
348	A	442	LYS	1	0.934	0.977	65.659	4.365	4.365	0.000	0.000	0.000	0.000
349	A	443	MET	0	-0.082	-0.039	68.809	0.039	0.039	0.000	0.000	0.000	0.000
350	A	444	LEU	0	-0.016	-0.028	62.580	0.005	0.005	0.000	0.000	0.000	0.000
351	A	445	GLU	-1	-0.973	-0.963	65.195	-4.871	-4.871	0.000	0.000	0.000	0.000
352	A	446	ASP	-1	-0.924	-0.953	66.700	-4.446	-4.446	0.000	0.000	0.000	0.000
353	A	447	LEU	0	-0.165	-0.091	67.707	0.054	0.054	0.000	0.000	0.000	0.000
354	A	448	GLU	-1	-0.874	-0.932	64.344	-5.031	-5.031	0.000	0.000	0.000	0.000
355	A	449	ASP	-1	-0.807	-0.928	63.892	-5.061	-5.061	0.000	0.000	0.000	0.000
356	A	450	LEU	0	-0.296	-0.190	65.860	0.102	0.102	0.000	0.000	0.000	0.000
357	A	451	THR	0	0.162	0.145	63.424	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	452	SER	0	-0.054	-0.074	66.394	0.003	0.003	0.000	0.000	0.000	0.000
359	A	453	PRO	0	0.020	0.016	64.870	0.063	0.063	0.000	0.000	0.000	0.000
360	A	454	GLH	0	0.038	0.024	64.304	-0.023	-0.023	0.000	0.000	0.000	0.000
361	A	455	GLU	-1	-1.036	-0.955	66.921	-4.671	-4.671	0.000	0.000	0.000	0.000
362	A	456	PHE	0	0.057	0.003	69.721	0.000	0.000	0.000	0.000	0.000	0.000
363	A	457	LYS	1	0.856	0.931	72.711	4.187	4.187	0.000	0.000	0.000	0.000
364	A	458	LEU	0	-0.038	0.007	73.397	0.039	0.039	0.000	0.000	0.000	0.000
365	A	459	PRO	0	-0.045	-0.020	77.067	0.034	0.034	0.000	0.000	0.000	0.000
366	A	460	LYS	1	0.918	0.965	72.361	4.472	4.472	0.000	0.000	0.000	0.000
367	A	461	GLU	-1	-0.961	-0.992	76.483	-3.955	-3.955	0.000	0.000	0.000	0.000
368	A	462	TYR	0	0.042	0.035	71.244	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	463	SER	0	-0.009	-0.021	76.539	0.061	0.061	0.000	0.000	0.000	0.000
370	A	464	TRP	0	0.024	0.023	72.318	0.022	0.022	0.000	0.000	0.000	0.000
371	A	465	PRO	0	0.000	-0.011	78.311	0.030	0.030	0.000	0.000	0.000	0.000
372	A	466	GLU	-1	-0.914	-0.966	77.984	-4.091	-4.091	0.000	0.000	0.000	0.000
373	A	467	LYS	1	0.914	0.961	75.248	4.212	4.212	0.000	0.000	0.000	0.000
374	A	468	LYS	1	0.863	0.965	79.532	3.760	3.760	0.000	0.000	0.000	0.000
375	A	469	LEU	0	0.040	0.031	75.224	0.020	0.020	0.000	0.000	0.000	0.000
376	A	470	LYS	1	0.942	0.977	79.125	3.825	3.825	0.000	0.000	0.000	0.000
377	A	471	VAL	0	0.060	0.034	73.520	0.008	0.008	0.000	0.000	0.000	0.000
378	A	472	SER	0	-0.019	-0.002	76.759	0.016	0.016	0.000	0.000	0.000	0.000
379	A	473	ILE	0	0.025	0.014	72.392	0.001	0.001	0.000	0.000	0.000	0.000
380	A	474	LEU	0	-0.024	-0.036	75.597	0.037	0.037	0.000	0.000	0.000	0.000
381	A	475	PRO	0	0.036	0.005	76.664	-0.050	-0.050	0.000	0.000	0.000	0.000
382	A	476	ASP	-1	-0.796	-0.923	74.786	-4.286	-4.286	0.000	0.000	0.000	0.000
383	A	477	VAL	0	-0.010	-0.005	77.969	0.020	0.020	0.000	0.000	0.000	0.000
384	A	478	VAL	0	-0.057	-0.024	81.129	0.051	0.051	0.000	0.000	0.000	0.000
385	A	479	PHE	0	-0.015	-0.021	77.559	0.035	0.035	0.000	0.000	0.000	0.000
386	A	480	ASP	-1	-0.914	-0.934	79.867	-4.046	-4.046	0.000	0.000	0.000	0.000
387	A	481	SER	0	-0.096	-0.031	82.438	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:ARG)