FMO DATABASE

FMODB ID: 1776Z

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6105410.329285
FMO2-HF: Nuclear repulsion	5952728.402583
FMO2-HF: Total energy	-152681.926702
FMO2-MP2: Total energy	-153127.63355

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.
-169.53	-166.367	14.911	-8.621	-9.454	-0.09

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 : 0.904 / q_NPA : 0.946

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	0.036	0.007	1.895	-26.268	-26.183	12.030	-6.115	-6.000	-0.062
4	A	0	HIS	0	-0.036	-0.027	2.326	-17.976	-15.184	2.862	-2.408	-3.247	-0.028
5	A	1	MET	0	-0.001	0.007	3.680	4.742	5.028	0.019	-0.098	-0.207	0.000
6	A	2	ALA	0	0.017	0.017	7.346	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	3	GLU	-1	-0.955	-0.971	10.065	-18.951	-18.951	0.000	0.000	0.000	0.000
8	A	20	PRO	0	0.062	0.012	31.753	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	21	THR	0	-0.045	-0.008	29.424	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	22	ALA	0	0.001	0.011	32.520	0.159	0.159	0.000	0.000	0.000	0.000
11	A	23	PRO	0	0.030	0.005	35.508	0.034	0.034	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.022	0.024	39.162	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	25	ALA	0	-0.001	-0.010	41.142	0.084	0.084	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.006	-0.019	43.689	0.099	0.099	0.000	0.000	0.000	0.000
15	A	27	ALA	0	0.053	0.025	43.745	0.102	0.102	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.016	-0.019	45.856	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	29	LEU	0	-0.024	-0.008	49.117	0.103	0.103	0.000	0.000	0.000	0.000
18	A	30	PHE	0	-0.046	0.003	45.868	0.084	0.084	0.000	0.000	0.000	0.000
19	A	31	PRO	0	0.015	0.024	49.273	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	32	PRO	0	0.019	-0.016	47.484	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.031	0.023	46.564	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	34	LEU	0	0.003	0.004	46.803	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	35	HIS	0	-0.046	-0.027	41.749	-0.240	-0.240	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.032	0.013	41.717	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	37	ILE	0	0.053	0.041	41.022	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	38	TYR	0	0.009	0.000	41.407	-0.218	-0.218	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.030	-0.019	38.749	-0.184	-0.184	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.703	-0.811	35.834	-9.163	-9.163	0.000	0.000	0.000	0.000
29	A	41	CYS	0	-0.082	-0.031	36.836	-0.112	-0.112	0.000	0.000	0.000	0.000
30	A	42	ARG	1	0.870	0.924	36.232	8.267	8.267	0.000	0.000	0.000	0.000
31	A	43	ARG	1	0.755	0.854	30.827	9.198	9.198	0.000	0.000	0.000	0.000
32	A	44	LEU	0	-0.041	-0.012	32.323	-0.335	-0.335	0.000	0.000	0.000	0.000
33	A	45	TYR	0	-0.022	-0.021	33.633	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	46	PRO	0	-0.011	0.005	31.121	0.206	0.206	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.892	-0.944	33.451	-8.853	-8.853	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.070	-0.042	35.172	0.448	0.448	0.000	0.000	0.000	0.000
37	A	49	PRO	0	0.005	0.007	38.032	0.119	0.119	0.000	0.000	0.000	0.000
38	A	50	ASN	0	-0.046	-0.034	40.109	0.197	0.197	0.000	0.000	0.000	0.000
39	A	51	PRO	0	0.004	0.028	42.453	0.051	0.051	0.000	0.000	0.000	0.000
40	A	52	LEU	0	0.014	0.000	44.325	0.134	0.134	0.000	0.000	0.000	0.000
41	A	53	GLN	0	-0.015	-0.030	47.226	0.012	0.012	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.001	0.013	49.915	0.108	0.108	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.024	-0.020	52.572	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.045	0.041	54.949	0.092	0.092	0.000	0.000	0.000	0.000
45	A	57	ILE	0	-0.030	-0.021	58.169	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	VAL	0	-0.019	-0.013	60.500	0.045	0.045	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.835	0.905	56.309	5.559	5.559	0.000	0.000	0.000	0.000
48	A	60	TYR	0	0.096	0.061	60.387	0.088	0.088	0.000	0.000	0.000	0.000
49	A	61	TRP	0	0.013	0.001	57.902	0.061	0.061	0.000	0.000	0.000	0.000
50	A	62	LEU	0	-0.091	-0.052	63.600	0.068	0.068	0.000	0.000	0.000	0.000
51	A	63	GLY	0	-0.010	0.000	65.961	0.078	0.078	0.000	0.000	0.000	0.000
52	A	64	GLY	0	-0.052	-0.014	63.815	0.033	0.033	0.000	0.000	0.000	0.000
53	A	65	PRO	0	-0.006	-0.009	63.526	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	ASP	-1	-0.848	-0.917	58.861	-5.350	-5.350	0.000	0.000	0.000	0.000
55	A	67	PRO	0	-0.016	-0.011	57.640	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.037	0.001	52.571	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.739	-0.849	53.785	-5.620	-5.620	0.000	0.000	0.000	0.000
58	A	70	TYR	0	-0.060	-0.047	50.321	0.056	0.056	0.000	0.000	0.000	0.000
59	A	71	VAL	0	0.023	0.019	49.244	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	72	SER	0	-0.008	0.002	44.647	0.088	0.088	0.000	0.000	0.000	0.000
61	A	73	MET	0	-0.045	-0.002	45.470	0.001	0.001	0.000	0.000	0.000	0.000
62	A	74	TYR	0	0.020	0.006	39.899	0.006	0.006	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.828	0.875	39.158	8.032	8.032	0.000	0.000	0.000	0.000
64	A	76	ASN	0	0.019	0.010	35.529	-0.416	-0.416	0.000	0.000	0.000	0.000
65	A	77	VAL	0	0.017	-0.006	32.452	0.129	0.129	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.010	0.024	34.730	0.041	0.041	0.000	0.000	0.000	0.000
67	A	79	SER	0	-0.010	-0.034	29.608	-0.374	-0.374	0.000	0.000	0.000	0.000
68	A	80	PRO	0	0.044	0.036	32.427	0.001	0.001	0.000	0.000	0.000	0.000
69	A	81	SER	0	-0.044	-0.017	28.262	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	82	ALA	0	-0.053	-0.022	29.320	-0.159	-0.159	0.000	0.000	0.000	0.000
71	A	83	ASN	0	-0.029	-0.017	31.373	0.261	0.261	0.000	0.000	0.000	0.000
72	A	84	ILE	0	-0.003	0.004	32.955	0.206	0.206	0.000	0.000	0.000	0.000
73	A	85	PRO	0	0.051	0.027	35.783	-0.167	-0.167	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.739	-0.827	38.006	-8.164	-8.164	0.000	0.000	0.000	0.000
75	A	87	HIS	0	-0.021	-0.020	37.169	0.203	0.203	0.000	0.000	0.000	0.000
76	A	88	TRP	0	-0.049	-0.035	40.890	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	89	HIS	0	-0.009	0.014	39.730	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	90	TYR	0	-0.048	-0.053	42.827	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.043	0.005	41.087	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	92	SER	0	-0.026	-0.017	45.790	0.058	0.058	0.000	0.000	0.000	0.000
81	A	93	PHE	0	-0.045	-0.025	44.700	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	94	GLY	0	0.020	-0.019	50.129	0.126	0.126	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.007	0.030	51.498	0.114	0.114	0.000	0.000	0.000	0.000
84	A	96	SER	0	-0.042	-0.027	49.378	0.021	0.021	0.000	0.000	0.000	0.000
85	A	97	ASP	-1	-0.808	-0.933	51.445	-5.771	-5.771	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.033	-0.007	49.686	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	99	TYR	0	-0.078	-0.103	51.456	-0.099	-0.099	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.019	0.025	54.041	0.013	0.013	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.860	-0.919	54.868	-5.434	-5.434	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.023	-0.013	58.416	0.082	0.082	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.781	0.887	57.959	5.563	5.563	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.042	-0.027	58.280	0.074	0.074	0.000	0.000	0.000	0.000
93	A	105	HIS	0	0.007	0.014	55.109	0.084	0.084	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.956	-0.973	58.505	-5.145	-5.145	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.017	-0.018	53.268	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	108	THR	0	0.032	0.018	53.320	0.087	0.087	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.065	-0.022	53.233	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.034	-0.028	47.729	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.929	-0.963	48.384	-6.541	-6.541	0.000	0.000	0.000	0.000
100	A	112	GLY	0	0.008	0.013	49.120	0.111	0.111	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.009	0.005	49.214	-0.138	-0.138	0.000	0.000	0.000	0.000
102	A	114	SER	0	0.033	0.034	48.994	0.095	0.095	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.000	-0.007	50.802	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	116	PHE	0	0.037	0.007	53.521	0.021	0.021	0.000	0.000	0.000	0.000
105	A	117	GLY	0	-0.017	-0.008	49.760	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	118	PHE	0	-0.055	-0.034	47.565	-0.167	-0.167	0.000	0.000	0.000	0.000
107	A	119	GLU	-1	-0.689	-0.796	46.537	-6.212	-6.212	0.000	0.000	0.000	0.000
108	A	120	LEU	0	0.018	0.006	47.118	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.036	-0.058	42.838	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	122	PHE	0	0.001	0.003	45.291	0.091	0.091	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.814	0.886	37.477	8.000	8.000	0.000	0.000	0.000	0.000
112	A	124	LEU	0	-0.003	0.025	43.973	0.061	0.061	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.830	0.903	43.138	6.668	6.668	0.000	0.000	0.000	0.000
114	A	126	ARG	1	0.754	0.876	41.611	7.511	7.511	0.000	0.000	0.000	0.000
115	A	127	GLU	-1	-0.805	-0.885	44.511	-6.570	-6.570	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.028	-0.033	45.834	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	129	GLY	0	-0.033	-0.019	47.152	0.142	0.142	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.770	-0.875	47.070	-6.562	-6.562	0.000	0.000	0.000	0.000
119	A	131	SER	0	-0.057	-0.029	45.733	-0.178	-0.178	0.000	0.000	0.000	0.000
120	A	132	ALA	0	0.003	-0.012	46.341	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	133	PRO	0	0.024	0.028	45.810	0.050	0.050	0.000	0.000	0.000	0.000
122	A	134	PRO	0	0.020	0.021	47.762	0.140	0.140	0.000	0.000	0.000	0.000
123	A	135	THR	0	0.048	0.007	50.745	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	136	TRP	0	0.052	0.021	51.424	0.035	0.035	0.000	0.000	0.000	0.000
125	A	137	PRO	0	0.032	0.025	49.987	0.076	0.076	0.000	0.000	0.000	0.000
126	A	138	ALA	0	0.017	0.011	52.281	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	139	GLU	-1	-0.786	-0.878	53.234	-5.315	-5.315	0.000	0.000	0.000	0.000
128	A	140	LEU	0	0.003	0.017	52.773	0.067	0.067	0.000	0.000	0.000	0.000
129	A	141	MET	0	-0.051	-0.027	48.062	0.011	0.011	0.000	0.000	0.000	0.000
130	A	142	GLN	0	0.010	0.008	53.923	0.020	0.020	0.000	0.000	0.000	0.000
131	A	143	GLY	0	-0.012	-0.014	56.995	0.076	0.076	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.006	-0.005	53.196	0.074	0.074	0.000	0.000	0.000	0.000
133	A	145	ALA	0	0.028	0.014	55.400	0.027	0.027	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.741	0.828	57.015	5.307	5.307	0.000	0.000	0.000	0.000
135	A	147	TYR	0	-0.017	-0.001	59.079	0.092	0.092	0.000	0.000	0.000	0.000
136	A	148	VAL	0	-0.025	-0.015	55.411	0.044	0.044	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.004	-0.002	56.654	0.008	0.008	0.000	0.000	0.000	0.000
138	A	150	GLN	0	-0.077	-0.025	60.910	0.059	0.059	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.054	-0.008	62.144	0.082	0.082	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.887	-0.933	60.474	-5.181	-5.181	0.000	0.000	0.000	0.000
141	A	153	ASN	0	-0.099	-0.061	59.191	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.012	-0.017	53.442	-0.060	-0.060	0.000	0.000	0.000	0.000
143	A	155	PHE	0	-0.008	-0.001	52.471	0.036	0.036	0.000	0.000	0.000	0.000
144	A	156	CYS	0	-0.043	-0.021	49.937	-0.116	-0.116	0.000	0.000	0.000	0.000
145	A	157	SER	0	-0.076	-0.070	44.545	0.037	0.037	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.002	-0.007	47.572	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.838	-0.902	49.482	-5.891	-5.891	0.000	0.000	0.000	0.000
148	A	160	HIS	0	-0.007	-0.023	52.120	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	161	VAL	0	-0.010	-0.013	54.460	0.086	0.086	0.000	0.000	0.000	0.000
150	A	162	SER	0	-0.038	-0.024	56.916	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	163	TRP	0	-0.018	-0.009	58.148	0.075	0.075	0.000	0.000	0.000	0.000
152	A	164	HIS	0	-0.026	-0.019	60.223	0.068	0.068	0.000	0.000	0.000	0.000
153	A	165	SER	0	0.023	0.010	60.645	0.129	0.129	0.000	0.000	0.000	0.000
154	A	166	PRO	0	-0.015	0.013	58.476	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	167	LEU	0	-0.013	0.000	52.919	0.023	0.023	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.825	-0.913	54.528	-5.770	-5.770	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.071	-0.044	56.593	0.002	0.002	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.039	-0.002	56.996	0.081	0.081	0.000	0.000	0.000	0.000
159	A	171	GLU	-1	-0.913	-0.964	59.636	-4.970	-4.970	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.091	-0.076	54.751	0.007	0.007	0.000	0.000	0.000	0.000
161	A	173	ARG	1	0.773	0.834	56.297	5.646	5.646	0.000	0.000	0.000	0.000
162	A	174	ILE	0	-0.024	-0.011	51.889	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	GLN	0	0.009	-0.005	55.245	0.026	0.026	0.000	0.000	0.000	0.000
164	A	176	HIS	0	0.030	0.007	55.824	0.057	0.057	0.000	0.000	0.000	0.000
165	A	177	MET	0	-0.011	-0.001	52.484	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.003	0.014	49.561	0.099	0.099	0.000	0.000	0.000	0.000
167	A	179	LEU	0	0.013	0.011	48.466	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	180	THR	0	0.037	0.023	42.787	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.805	-0.874	40.747	-7.331	-7.331	0.000	0.000	0.000	0.000
170	A	182	ASP	-1	-0.740	-0.847	39.080	-8.021	-8.021	0.000	0.000	0.000	0.000
171	A	183	PRO	0	-0.026	0.002	35.974	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.023	-0.011	32.933	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	185	MET	0	-0.072	-0.021	35.139	-0.252	-0.252	0.000	0.000	0.000	0.000
174	A	186	GLN	0	-0.032	-0.017	33.828	0.031	0.031	0.000	0.000	0.000	0.000
175	A	187	PRO	0	0.013	-0.008	37.226	0.112	0.112	0.000	0.000	0.000	0.000
176	A	188	VAL	0	-0.028	0.004	38.909	-0.187	-0.187	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.047	-0.024	40.968	0.104	0.104	0.000	0.000	0.000	0.000
178	A	190	THR	0	-0.010	-0.006	42.882	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.024	-0.029	45.639	0.023	0.023	0.000	0.000	0.000	0.000
180	A	192	PHE	0	-0.026	-0.020	48.112	0.113	0.113	0.000	0.000	0.000	0.000
181	A	193	GLY	0	0.070	0.060	48.472	0.119	0.119	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.063	-0.034	43.796	-0.167	-0.167	0.000	0.000	0.000	0.000
183	A	195	VAL	0	0.003	-0.001	44.656	0.156	0.156	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.034	-0.017	43.296	-0.220	-0.220	0.000	0.000	0.000	0.000
185	A	197	PHE	0	0.037	-0.005	41.034	0.111	0.111	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.017	0.024	43.493	-0.143	-0.143	0.000	0.000	0.000	0.000
187	A	199	GLN	0	-0.018	-0.022	41.712	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	200	ILE	0	0.018	-0.005	45.527	0.057	0.057	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.033	-0.015	45.477	-0.137	-0.137	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.012	0.006	48.208	0.141	0.141	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.040	-0.027	50.248	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	204	CYS	0	0.003	0.001	52.665	0.100	0.100	0.000	0.000	0.000	0.000
193	A	205	THR	0	0.041	0.019	55.774	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.795	-0.893	56.619	-5.459	-5.459	0.000	0.000	0.000	0.000
195	A	207	GLU	-1	-0.686	-0.818	52.115	-6.190	-6.190	0.000	0.000	0.000	0.000
196	A	208	LEU	0	-0.020	-0.004	54.274	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	209	HIS	0	-0.031	-0.030	56.156	0.075	0.075	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.022	0.005	54.203	0.024	0.024	0.000	0.000	0.000	0.000
199	A	211	ALA	0	0.003	0.001	52.891	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	212	GLN	0	-0.023	-0.005	54.259	0.005	0.005	0.000	0.000	0.000	0.000
201	A	213	GLN	0	-0.021	-0.014	57.572	0.089	0.089	0.000	0.000	0.000	0.000
202	A	214	TRP	0	-0.026	0.017	47.770	0.009	0.009	0.000	0.000	0.000	0.000
203	A	215	ASN	0	0.016	0.005	49.761	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	216	GLY	0	0.065	0.030	50.787	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	217	GLN	0	-0.015	-0.027	44.955	-0.168	-0.168	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.008	0.020	45.895	-0.171	-0.171	0.000	0.000	0.000	0.000
207	A	219	ILE	0	0.009	-0.004	46.928	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	220	LEU	0	-0.014	-0.008	44.881	-0.087	-0.087	0.000	0.000	0.000	0.000
209	A	221	GLU	-1	-0.876	-0.928	39.872	-8.030	-8.030	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.032	-0.015	42.661	-0.150	-0.150	0.000	0.000	0.000	0.000
211	A	223	LEU	0	0.008	0.008	44.592	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	224	ARG	1	0.861	0.925	38.954	7.620	7.620	0.000	0.000	0.000	0.000
213	A	225	THR	0	-0.108	-0.053	39.616	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	226	VAL	0	0.024	0.019	41.146	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	227	PRO	0	-0.004	-0.019	39.483	0.054	0.054	0.000	0.000	0.000	0.000
216	A	228	ILE	0	-0.022	-0.011	41.546	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	229	ALA	0	-0.018	0.010	44.777	0.133	0.133	0.000	0.000	0.000	0.000
218	A	230	GLY	0	0.053	0.021	43.996	0.159	0.159	0.000	0.000	0.000	0.000
219	A	231	GLY	0	0.001	0.012	39.732	-0.091	-0.091	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.046	0.003	35.245	0.109	0.109	0.000	0.000	0.000	0.000
221	A	233	TRP	0	-0.056	-0.042	32.488	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	234	LEU	0	-0.012	0.014	38.650	0.103	0.103	0.000	0.000	0.000	0.000
223	A	235	ILE	0	-0.016	-0.008	38.749	0.082	0.082	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.055	0.028	43.155	0.114	0.114	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.809	-0.906	46.284	-6.683	-6.683	0.000	0.000	0.000	0.000
226	A	238	MET	0	-0.001	0.001	47.907	0.043	0.043	0.000	0.000	0.000	0.000
227	A	239	ARG	1	0.737	0.875	50.567	6.185	6.185	0.000	0.000	0.000	0.000
228	A	240	ARG	1	0.758	0.881	48.642	6.380	6.380	0.000	0.000	0.000	0.000
229	A	241	GLY	0	-0.002	0.003	51.417	0.101	0.101	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.936	-0.962	52.362	-5.887	-5.887	0.000	0.000	0.000	0.000
231	A	243	THR	0	-0.019	-0.047	52.013	-0.158	-0.158	0.000	0.000	0.000	0.000
232	A	244	ILE	0	0.010	-0.018	47.987	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	245	PHE	0	-0.023	-0.011	50.155	-0.068	-0.068	0.000	0.000	0.000	0.000
234	A	246	GLU	-1	-0.783	-0.834	52.860	-5.641	-5.641	0.000	0.000	0.000	0.000
235	A	247	ILE	0	-0.055	-0.019	47.214	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	248	ASP	-1	-0.891	-0.964	46.760	-6.821	-6.821	0.000	0.000	0.000	0.000
237	A	249	PRO	0	0.022	0.007	49.725	0.038	0.038	0.000	0.000	0.000	0.000
238	A	250	HIS	0	-0.047	-0.028	48.796	0.042	0.042	0.000	0.000	0.000	0.000
239	A	251	LEU	0	-0.047	-0.015	46.019	-0.031	-0.031	0.000	0.000	0.000	0.000
240	A	252	GLN	0	-0.036	-0.024	50.001	0.050	0.050	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.820	-0.902	51.637	-6.044	-6.044	0.000	0.000	0.000	0.000
242	A	254	ARG	1	0.874	0.945	42.406	7.149	7.149	0.000	0.000	0.000	0.000
243	A	255	VAL	0	-0.016	-0.004	50.081	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.872	-0.938	52.214	-5.765	-5.765	0.000	0.000	0.000	0.000
245	A	257	LYS	1	0.911	0.954	50.384	6.191	6.191	0.000	0.000	0.000	0.000
246	A	258	GLY	0	0.027	0.022	50.835	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	259	ILE	0	-0.030	-0.019	51.480	0.047	0.047	0.000	0.000	0.000	0.000
248	A	260	GLU	-1	-0.895	-0.930	54.416	-5.744	-5.744	0.000	0.000	0.000	0.000
249	A	261	THR	0	-0.084	-0.040	49.321	0.015	0.015	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.867	-0.930	49.909	-6.409	-6.409	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.013	0.005	52.729	0.079	0.079	0.000	0.000	0.000	0.000
252	A	264	SER	0	-0.006	-0.032	55.779	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	265	ASN	0	-0.089	-0.041	54.946	0.011	0.011	0.000	0.000	0.000	0.000
254	A	266	LEU	0	0.031	0.027	58.376	0.068	0.068	0.000	0.000	0.000	0.000
255	A	267	SER	0	-0.016	-0.016	61.607	0.032	0.032	0.000	0.000	0.000	0.000
256	A	268	GLY	0	0.007	-0.008	64.613	0.088	0.088	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.012	0.007	66.269	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	270	SER	0	-0.033	-0.015	68.501	0.065	0.065	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.012	-0.012	70.797	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.821	0.924	72.794	4.248	4.248	0.000	0.000	0.000	0.000
261	A	273	CYS	0	-0.015	-0.015	74.796	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	274	ALA	0	-0.004	-0.003	76.901	0.047	0.047	0.000	0.000	0.000	0.000
263	A	275	TRP	0	-0.051	-0.056	79.521	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.799	-0.872	81.430	-3.750	-3.750	0.000	0.000	0.000	0.000
265	A	277	ASP	-1	-0.846	-0.927	84.199	-3.722	-3.722	0.000	0.000	0.000	0.000
266	A	278	LEU	0	-0.014	0.002	84.240	0.041	0.041	0.000	0.000	0.000	0.000
267	A	279	SER	0	-0.007	0.017	88.124	0.027	0.027	0.000	0.000	0.000	0.000
268	A	362	ARG	1	0.918	0.948	85.785	3.685	3.685	0.000	0.000	0.000	0.000
269	A	363	THR	0	0.053	0.027	82.623	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	364	ARG	1	0.825	0.920	85.881	3.721	3.721	0.000	0.000	0.000	0.000
271	A	365	GLN	0	0.002	-0.012	83.875	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	366	LEU	0	-0.027	-0.020	83.003	0.055	0.055	0.000	0.000	0.000	0.000
273	A	367	GLU	-1	-0.822	-0.894	83.957	-3.724	-3.724	0.000	0.000	0.000	0.000
274	A	368	SER	0	-0.042	-0.036	83.716	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	369	VAL	0	0.007	0.002	79.568	0.019	0.019	0.000	0.000	0.000	0.000
276	A	370	HIS	0	0.008	-0.009	80.870	0.005	0.005	0.000	0.000	0.000	0.000
277	A	371	LEU	0	-0.018	-0.010	75.183	0.018	0.018	0.000	0.000	0.000	0.000
278	A	372	LYS	1	0.773	0.873	78.134	3.847	3.847	0.000	0.000	0.000	0.000
279	A	373	PHE	0	0.066	0.026	73.206	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	374	ASN	0	0.033	0.021	72.465	0.012	0.012	0.000	0.000	0.000	0.000
281	A	375	GLN	0	0.036	0.010	69.872	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	376	GLU	-1	-0.857	-0.932	68.471	-4.613	-4.613	0.000	0.000	0.000	0.000
283	A	377	SER	0	-0.023	-0.034	68.025	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	378	GLY	0	0.005	-0.019	69.087	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	379	ALA	0	0.003	0.007	65.401	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	380	LEU	0	-0.014	-0.001	63.768	-0.071	-0.071	0.000	0.000	0.000	0.000
287	A	381	ILE	0	-0.023	0.009	65.032	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	382	PRO	0	0.067	0.033	62.670	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	383	LEU	0	0.044	0.027	60.092	-0.047	-0.047	0.000	0.000	0.000	0.000
290	A	384	CYS	0	-0.076	-0.024	62.137	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	385	LEU	0	0.027	-0.005	65.020	0.013	0.013	0.000	0.000	0.000	0.000
292	A	386	ARG	1	0.999	0.991	58.346	5.317	5.317	0.000	0.000	0.000	0.000
293	A	387	GLY	0	0.064	0.035	58.950	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	388	ARG	1	0.728	0.850	59.803	5.119	5.119	0.000	0.000	0.000	0.000
295	A	389	LEU	0	-0.015	0.003	62.439	0.007	0.007	0.000	0.000	0.000	0.000
296	A	390	LEU	0	-0.011	-0.003	60.839	0.031	0.031	0.000	0.000	0.000	0.000
297	A	391	HIS	0	-0.062	-0.022	55.204	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	392	GLY	0	-0.009	0.002	60.501	-0.032	-0.032	0.000	0.000	0.000	0.000
299	A	393	ARG	1	0.831	0.926	56.318	5.573	5.573	0.000	0.000	0.000	0.000
300	A	394	HIS	0	0.042	0.014	64.061	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	395	PHE	0	0.017	0.007	64.571	-0.074	-0.074	0.000	0.000	0.000	0.000
302	A	396	THR	0	-0.070	-0.040	67.690	0.068	0.068	0.000	0.000	0.000	0.000
303	A	397	TYR	0	0.028	0.002	68.859	-0.047	-0.047	0.000	0.000	0.000	0.000
304	A	398	LYS	1	0.942	0.967	72.253	4.482	4.482	0.000	0.000	0.000	0.000
305	A	399	SER	0	0.049	0.011	74.398	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	400	ILE	0	-0.037	-0.009	73.150	0.006	0.006	0.000	0.000	0.000	0.000
307	A	401	THR	0	-0.026	-0.009	76.663	0.020	0.020	0.000	0.000	0.000	0.000
308	A	402	GLY	0	0.003	-0.003	80.469	0.020	0.020	0.000	0.000	0.000	0.000
309	A	403	ASP	-1	-0.919	-0.969	80.555	-3.879	-3.879	0.000	0.000	0.000	0.000
310	A	404	MET	0	-0.084	0.011	80.123	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	405	ALA	0	0.026	0.018	76.064	-0.050	-0.050	0.000	0.000	0.000	0.000
312	A	406	ILE	0	0.010	0.010	74.229	0.055	0.055	0.000	0.000	0.000	0.000
313	A	407	THR	0	-0.052	-0.009	71.169	-0.074	-0.074	0.000	0.000	0.000	0.000
314	A	408	PHE	0	0.054	0.026	69.624	0.063	0.063	0.000	0.000	0.000	0.000
315	A	409	VAL	0	0.020	-0.010	69.608	-0.060	-0.060	0.000	0.000	0.000	0.000
316	A	410	SER	0	0.067	0.039	66.253	0.022	0.022	0.000	0.000	0.000	0.000
317	A	411	THR	0	0.023	-0.013	67.965	0.016	0.016	0.000	0.000	0.000	0.000
318	A	412	GLY	0	-0.023	0.014	66.227	0.035	0.035	0.000	0.000	0.000	0.000
319	A	413	VAL	0	-0.033	-0.017	66.423	-0.055	-0.055	0.000	0.000	0.000	0.000
320	A	414	GLU	-1	-0.888	-0.937	68.940	-4.488	-4.488	0.000	0.000	0.000	0.000
321	A	415	GLY	0	-0.065	-0.040	71.266	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	416	ALA	0	-0.016	0.006	73.242	0.048	0.048	0.000	0.000	0.000	0.000
323	A	417	PHE	0	-0.024	-0.036	75.061	0.042	0.042	0.000	0.000	0.000	0.000
324	A	418	ALA	0	-0.073	-0.025	76.326	0.067	0.067	0.000	0.000	0.000	0.000
325	A	419	THR	0	-0.022	-0.047	75.989	-0.039	-0.039	0.000	0.000	0.000	0.000
326	A	420	GLU	-1	-0.839	-0.935	72.661	-4.407	-4.407	0.000	0.000	0.000	0.000
327	A	421	GLU	-1	-0.907	-0.932	76.776	-4.085	-4.085	0.000	0.000	0.000	0.000
328	A	422	HIS	1	0.815	0.915	80.062	4.042	4.042	0.000	0.000	0.000	0.000
329	A	423	PRO	0	0.061	0.048	77.241	0.002	0.002	0.000	0.000	0.000	0.000
330	A	424	TYR	0	-0.003	-0.018	77.189	-0.072	-0.072	0.000	0.000	0.000	0.000
331	A	425	ALA	0	0.000	0.009	79.939	0.073	0.073	0.000	0.000	0.000	0.000
332	A	426	ALA	0	0.039	0.025	80.396	-0.051	-0.051	0.000	0.000	0.000	0.000
333	A	427	HIS	0	-0.017	-0.005	81.571	0.068	0.068	0.000	0.000	0.000	0.000
334	A	428	GLY	0	-0.010	-0.010	82.961	-0.019	-0.019	0.000	0.000	0.000	0.000
335	A	429	PRO	0	0.029	0.006	82.575	0.006	0.006	0.000	0.000	0.000	0.000
336	A	430	TRP	0	0.012	0.009	73.938	-0.034	-0.034	0.000	0.000	0.000	0.000
337	A	431	LEU	0	-0.023	-0.010	77.701	0.024	0.024	0.000	0.000	0.000	0.000
338	A	432	GLN	0	0.028	0.010	75.707	-0.063	-0.063	0.000	0.000	0.000	0.000
339	A	433	ILE	0	0.004	-0.001	74.275	0.061	0.061	0.000	0.000	0.000	0.000
340	A	434	LEU	0	-0.043	-0.007	72.129	-0.065	-0.065	0.000	0.000	0.000	0.000
341	A	435	LEU	0	-0.040	-0.028	70.453	0.052	0.052	0.000	0.000	0.000	0.000
342	A	436	THR	0	0.034	0.005	69.822	-0.056	-0.056	0.000	0.000	0.000	0.000
343	A	437	GLU	-1	-0.910	-0.958	63.384	-5.066	-5.066	0.000	0.000	0.000	0.000
344	A	438	GLU	-1	-0.933	-0.973	66.415	-4.576	-4.576	0.000	0.000	0.000	0.000
345	A	439	PHE	0	-0.051	-0.026	68.092	0.026	0.026	0.000	0.000	0.000	0.000
346	A	440	VAL	0	0.031	-0.004	65.488	0.027	0.027	0.000	0.000	0.000	0.000
347	A	441	GLU	-1	-0.864	-0.927	61.786	-5.205	-5.205	0.000	0.000	0.000	0.000
348	A	442	LYS	1	0.899	0.956	65.777	4.359	4.359	0.000	0.000	0.000	0.000
349	A	443	MET	0	-0.094	-0.046	68.930	0.035	0.035	0.000	0.000	0.000	0.000
350	A	444	LEU	0	-0.021	-0.025	62.699	0.007	0.007	0.000	0.000	0.000	0.000
351	A	445	GLU	-1	-0.952	-0.956	65.365	-4.849	-4.849	0.000	0.000	0.000	0.000
352	A	446	ASP	-1	-0.923	-0.945	66.828	-4.441	-4.441	0.000	0.000	0.000	0.000
353	A	447	LEU	0	-0.170	-0.094	67.751	0.057	0.057	0.000	0.000	0.000	0.000
354	A	448	GLU	-1	-0.876	-0.938	64.707	-5.057	-5.057	0.000	0.000	0.000	0.000
355	A	449	ASP	-1	-0.820	-0.950	63.185	-5.172	-5.172	0.000	0.000	0.000	0.000
356	A	450	LEU	0	-0.164	-0.121	65.992	0.096	0.096	0.000	0.000	0.000	0.000
357	A	451	THR	0	0.100	0.148	62.627	0.011	0.011	0.000	0.000	0.000	0.000
358	A	452	SER	0	-0.009	-0.068	65.623	0.011	0.011	0.000	0.000	0.000	0.000
359	A	453	PRO	0	-0.027	-0.017	64.531	0.070	0.070	0.000	0.000	0.000	0.000
360	A	454	GLH	0	0.025	0.009	64.823	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	455	GLU	-1	-1.047	-0.954	67.155	-4.662	-4.662	0.000	0.000	0.000	0.000
362	A	456	PHE	0	0.073	0.015	69.860	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	457	LYS	1	0.855	0.927	72.844	4.183	4.183	0.000	0.000	0.000	0.000
364	A	458	LEU	0	-0.027	0.015	73.457	0.041	0.041	0.000	0.000	0.000	0.000
365	A	459	PRO	0	-0.063	-0.031	77.198	0.036	0.036	0.000	0.000	0.000	0.000
366	A	460	LYS	1	0.928	0.971	72.345	4.479	4.479	0.000	0.000	0.000	0.000
367	A	461	GLU	-1	-0.871	-0.940	76.614	-3.941	-3.941	0.000	0.000	0.000	0.000
368	A	462	TYR	0	0.001	0.027	71.066	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	463	SER	0	-0.004	-0.018	76.666	0.060	0.060	0.000	0.000	0.000	0.000
370	A	464	TRP	0	0.017	0.010	72.397	0.021	0.021	0.000	0.000	0.000	0.000
371	A	465	PRO	0	0.006	-0.010	78.433	0.028	0.028	0.000	0.000	0.000	0.000
372	A	466	GLU	-1	-0.873	-0.936	77.078	-4.125	-4.125	0.000	0.000	0.000	0.000
373	A	467	LYS	1	0.911	0.954	76.017	4.162	4.162	0.000	0.000	0.000	0.000
374	A	468	LYS	1	0.776	0.907	79.646	3.741	3.741	0.000	0.000	0.000	0.000
375	A	469	LEU	0	0.038	0.025	75.618	0.021	0.021	0.000	0.000	0.000	0.000
376	A	470	LYS	1	0.879	0.936	79.245	3.882	3.882	0.000	0.000	0.000	0.000
377	A	471	VAL	0	0.042	0.028	73.657	0.006	0.006	0.000	0.000	0.000	0.000
378	A	472	SER	0	-0.023	-0.008	76.883	0.017	0.017	0.000	0.000	0.000	0.000
379	A	473	ILE	0	0.029	0.014	72.543	0.004	0.004	0.000	0.000	0.000	0.000
380	A	474	LEU	0	-0.029	-0.034	75.725	0.038	0.038	0.000	0.000	0.000	0.000
381	A	475	PRO	0	0.042	0.007	76.791	-0.050	-0.050	0.000	0.000	0.000	0.000
382	A	476	ASP	-1	-0.728	-0.858	75.237	-4.273	-4.273	0.000	0.000	0.000	0.000
383	A	477	VAL	0	-0.005	-0.005	78.092	0.021	0.021	0.000	0.000	0.000	0.000
384	A	478	VAL	0	-0.022	-0.001	81.267	0.049	0.049	0.000	0.000	0.000	0.000
385	A	479	PHE	0	-0.004	0.020	77.904	0.046	0.046	0.000	0.000	0.000	0.000
386	A	480	ASP	-1	-0.886	-0.931	79.942	-4.060	-4.060	0.000	0.000	0.000	0.000
387	A	481	SER	0	-0.127	-0.083	82.557	0.094	0.094	0.000	0.000	0.000	0.000

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