FMO DATABASE

FMODB ID: LZZ79

Calculation Name: 4KM9-A-Xray372

Preferred Name: Suppressor of fused homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4KM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6137969.62514
FMO2-HF: Nuclear repulsion	5985771.80464
FMO2-HF: Total energy	-152197.8205
FMO2-MP2: Total energy	-152643.576021

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:21:THR)

Summations of interaction energy for fragment #1(A:21:THR)

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.
0.753	2.459	-0.009	-0.692	-1.005	0.003

Interaction energy analysis for fragmet #1(A:21:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.007

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	23	PRO	0	0.024	0.015	3.757	0.959	2.577	-0.008	-0.687	-0.923	0.003
4	A	24	PRO	0	0.024	0.022	5.952	0.464	0.464	0.000	0.000	0.000	0.000
5	A	25	ALA	0	0.003	-0.008	8.552	-0.128	-0.128	0.000	0.000	0.000	0.000
6	A	26	PHE	0	-0.010	-0.022	12.091	0.017	0.017	0.000	0.000	0.000	0.000
7	A	27	ALA	0	0.072	0.033	10.567	0.033	0.033	0.000	0.000	0.000	0.000
8	A	28	SER	0	-0.042	-0.025	12.501	0.014	0.014	0.000	0.000	0.000	0.000
9	A	29	LEU	0	-0.028	-0.009	15.678	0.033	0.033	0.000	0.000	0.000	0.000
10	A	30	PHE	0	-0.025	0.004	12.095	0.033	0.033	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.012	0.020	15.298	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	32	PRO	0	0.035	-0.002	13.811	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	33	GLY	0	0.059	0.037	13.565	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	34	LEU	0	0.002	-0.003	13.885	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	35	HIS	0	-0.059	-0.037	7.454	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.003	0.004	9.743	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	37	ILE	0	0.053	0.040	10.217	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	38	TYR	0	0.002	-0.006	10.522	0.071	0.071	0.000	0.000	0.000	0.000
19	A	39	GLY	0	-0.024	-0.012	6.730	0.105	0.105	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.713	-0.828	6.875	-0.128	-0.128	0.000	0.000	0.000	0.000
21	A	41	CYS	0	-0.070	-0.028	9.451	0.107	0.107	0.000	0.000	0.000	0.000
22	A	42	ARG	1	0.855	0.918	4.301	-0.382	-0.294	-0.001	-0.005	-0.082	0.000
23	A	43	ARG	1	0.767	0.865	5.726	0.429	0.429	0.000	0.000	0.000	0.000
24	A	44	LEU	0	-0.033	-0.010	7.006	0.082	0.082	0.000	0.000	0.000	0.000
25	A	45	TYR	0	-0.033	-0.027	10.577	0.014	0.014	0.000	0.000	0.000	0.000
26	A	46	PRO	0	-0.019	-0.010	7.116	0.029	0.029	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.879	-0.928	9.014	0.267	0.267	0.000	0.000	0.000	0.000
28	A	48	GLN	0	-0.076	-0.053	12.443	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	49	PRO	0	0.015	-0.002	10.818	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	50	ASN	0	-0.064	-0.033	12.932	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	51	PRO	0	0.009	0.031	15.063	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.017	-0.002	18.078	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	53	GLN	0	-0.010	-0.023	17.540	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.001	0.004	21.852	0.001	0.001	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.043	-0.022	23.359	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.083	0.057	24.862	0.005	0.005	0.000	0.000	0.000	0.000
37	A	57	ILE	0	-0.038	-0.033	26.652	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	58	VAL	0	-0.027	-0.014	28.989	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.893	0.949	24.437	0.097	0.097	0.000	0.000	0.000	0.000
40	A	60	TYR	0	0.097	0.057	29.055	0.002	0.002	0.000	0.000	0.000	0.000
41	A	61	TRP	0	0.020	0.006	24.966	0.002	0.002	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.099	-0.051	31.105	0.000	0.000	0.000	0.000	0.000	0.000
43	A	63	GLY	0	-0.012	-0.004	33.783	0.004	0.004	0.000	0.000	0.000	0.000
44	A	64	GLY	0	-0.063	-0.013	32.783	0.004	0.004	0.000	0.000	0.000	0.000
45	A	65	PRO	0	0.002	-0.002	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.864	-0.926	29.242	-0.041	-0.041	0.000	0.000	0.000	0.000
47	A	67	PRO	0	-0.015	-0.012	28.297	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	68	LEU	0	-0.050	-0.005	23.777	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.775	-0.887	22.281	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	70	TYR	0	-0.061	-0.041	19.559	0.002	0.002	0.000	0.000	0.000	0.000
51	A	71	VAL	0	0.039	0.020	20.965	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.004	0.003	15.861	0.006	0.006	0.000	0.000	0.000	0.000
53	A	73	MET	0	-0.039	-0.005	18.826	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	74	TYR	0	0.012	0.016	12.518	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.830	0.896	18.275	-0.115	-0.115	0.000	0.000	0.000	0.000
56	A	76	ASN	0	0.026	0.010	17.338	0.035	0.035	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.019	-0.003	18.007	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	78	GLY	0	0.025	0.029	20.055	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.002	-0.027	20.721	0.017	0.017	0.000	0.000	0.000	0.000
60	A	80	PRO	0	0.030	0.034	22.953	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	81	SER	0	-0.041	-0.010	23.933	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	82	ALA	0	-0.048	-0.025	24.194	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.034	-0.015	26.160	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	84	ILE	0	-0.011	-0.006	22.612	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.041	0.010	25.081	0.009	0.009	0.000	0.000	0.000	0.000
66	A	86	GLU	-1	-0.753	-0.826	23.248	0.103	0.103	0.000	0.000	0.000	0.000
67	A	87	HIS	0	-0.050	-0.033	21.221	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	88	TRP	0	-0.042	-0.039	22.360	0.017	0.017	0.000	0.000	0.000	0.000
69	A	89	HIS	0	-0.011	0.017	16.424	0.011	0.011	0.000	0.000	0.000	0.000
70	A	90	TYR	0	-0.038	-0.041	20.355	0.005	0.005	0.000	0.000	0.000	0.000
71	A	91	ILE	0	0.037	0.001	15.217	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	92	SER	0	-0.030	-0.022	19.149	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	PHE	0	-0.062	-0.031	14.476	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.014	-0.016	19.975	0.009	0.009	0.000	0.000	0.000	0.000
75	A	95	LEU	0	0.017	0.031	22.665	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.032	-0.029	18.960	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	97	ASP	-1	-0.801	-0.927	21.112	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.060	-0.021	17.648	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	99	TYR	0	-0.079	-0.098	18.342	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	100	GLY	0	0.051	0.042	20.944	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.859	-0.905	22.515	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	102	ASN	0	-0.009	-0.008	25.687	0.012	0.012	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.751	0.863	24.440	0.155	0.155	0.000	0.000	0.000	0.000
84	A	104	VAL	0	-0.055	-0.039	25.764	0.008	0.008	0.000	0.000	0.000	0.000
85	A	105	HIS	0	0.000	0.011	24.178	0.008	0.008	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.946	-0.975	27.088	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	107	PHE	0	-0.025	-0.015	22.257	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	108	THR	0	0.026	0.021	23.303	0.007	0.007	0.000	0.000	0.000	0.000
89	A	109	GLY	0	-0.029	-0.010	23.031	0.006	0.006	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.055	-0.040	18.270	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.927	-0.949	20.582	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	112	GLY	0	0.018	0.019	23.196	0.005	0.005	0.000	0.000	0.000	0.000
93	A	113	PRO	0	0.021	0.004	22.154	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.026	0.030	19.624	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	115	GLY	0	0.007	-0.001	21.609	0.002	0.002	0.000	0.000	0.000	0.000
96	A	116	PHE	0	0.029	0.005	24.221	0.006	0.006	0.000	0.000	0.000	0.000
97	A	117	GLY	0	-0.031	-0.010	22.370	0.009	0.009	0.000	0.000	0.000	0.000
98	A	118	PHE	0	-0.032	-0.020	20.738	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.688	-0.803	18.151	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	120	LEU	0	0.007	0.004	20.794	0.007	0.007	0.000	0.000	0.000	0.000
101	A	121	THR	0	-0.029	-0.049	18.296	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	122	PHE	0	0.006	0.000	21.509	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	ARG	1	0.811	0.877	17.472	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	124	LEU	0	-0.001	0.032	24.147	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.840	0.909	26.284	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	126	ARG	1	0.782	0.889	25.729	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	127	GLU	-1	-0.859	-0.914	28.437	0.037	0.037	0.000	0.000	0.000	0.000
108	A	128	THR	0	-0.030	-0.028	30.937	0.004	0.004	0.000	0.000	0.000	0.000
109	A	129	GLY	0	-0.023	-0.019	32.967	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.768	-0.871	29.155	0.036	0.036	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.044	-0.025	28.034	0.006	0.006	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.012	-0.017	25.894	0.007	0.007	0.000	0.000	0.000	0.000
113	A	133	PRO	0	0.024	0.029	23.260	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	134	PRO	0	0.013	0.020	26.463	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	135	THR	0	0.054	0.005	27.330	0.000	0.000	0.000	0.000	0.000	0.000
116	A	136	TRP	0	0.068	0.034	28.896	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	137	PRO	0	0.020	0.019	26.871	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	138	ALA	0	0.017	0.004	25.785	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.855	-0.917	27.073	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.002	0.006	30.155	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	MET	0	-0.024	-0.019	22.405	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	142	GLN	0	0.026	0.020	27.011	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.006	-0.012	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	144	LEU	0	-0.011	-0.008	28.779	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	ALA	0	0.031	0.013	27.464	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	146	ARG	1	0.765	0.860	29.421	0.032	0.032	0.000	0.000	0.000	0.000
127	A	147	TYR	0	0.003	0.023	32.796	0.000	0.000	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.015	0.016	28.359	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	PHE	0	0.002	0.000	26.553	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	150	GLN	0	-0.101	-0.052	32.038	0.001	0.001	0.000	0.000	0.000	0.000
131	A	151	SER	0	-0.068	-0.044	34.871	0.003	0.003	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.970	-0.975	32.649	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	153	ASN	0	-0.042	-0.008	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	154	THR	0	0.006	-0.013	28.511	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	155	PHE	0	-0.038	-0.012	28.382	0.004	0.004	0.000	0.000	0.000	0.000
136	A	156	CYS	0	-0.078	-0.051	27.274	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.037	-0.052	25.695	0.007	0.007	0.000	0.000	0.000	0.000
138	A	158	GLY	0	-0.008	-0.014	27.765	0.002	0.002	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.788	-0.877	30.898	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	160	HIS	0	0.002	-0.013	31.896	0.002	0.002	0.000	0.000	0.000	0.000
141	A	161	VAL	0	-0.008	-0.014	32.556	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	162	SER	0	-0.024	-0.015	35.476	0.002	0.002	0.000	0.000	0.000	0.000
143	A	163	TRP	0	-0.033	-0.019	34.606	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	164	HIS	0	-0.011	-0.011	38.282	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	SER	0	0.036	0.020	39.436	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	PRO	0	-0.029	0.017	38.668	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	LEU	0	0.028	0.011	32.590	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	ASP	-1	-0.835	-0.913	34.281	0.007	0.007	0.000	0.000	0.000	0.000
149	A	169	ASN	0	-0.099	-0.058	35.395	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.063	-0.038	37.749	0.000	0.000	0.000	0.000	0.000	0.000
151	A	171	GLU	-1	-0.924	-0.965	40.210	0.002	0.002	0.000	0.000	0.000	0.000
152	A	172	SER	0	-0.095	-0.062	37.954	0.001	0.001	0.000	0.000	0.000	0.000
153	A	173	ARG	1	0.817	0.878	40.126	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.029	-0.010	34.121	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	175	GLN	0	0.003	-0.001	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	HIS	0	0.031	0.022	36.683	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	177	MET	0	-0.016	-0.001	31.523	0.002	0.002	0.000	0.000	0.000	0.000
158	A	178	LEU	0	-0.004	0.000	31.116	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	179	LEU	0	0.017	0.021	27.310	0.001	0.001	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.031	0.021	24.492	0.002	0.002	0.000	0.000	0.000	0.000
161	A	181	GLU	-1	-0.836	-0.882	21.388	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	182	ASP	-1	-0.761	-0.867	18.101	0.017	0.017	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.006	0.013	18.767	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.034	-0.011	14.600	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	MET	0	-0.061	-0.015	13.676	0.001	0.001	0.000	0.000	0.000	0.000
166	A	186	GLN	0	-0.039	-0.016	11.770	0.005	0.005	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.007	0.004	13.532	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	188	VAL	0	-0.033	-0.007	10.988	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	189	GLN	0	-0.048	-0.036	12.871	0.063	0.063	0.000	0.000	0.000	0.000
170	A	190	THR	0	0.011	0.011	13.441	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	191	PRO	0	-0.033	-0.034	14.163	0.023	0.023	0.000	0.000	0.000	0.000
172	A	192	PHE	0	-0.016	-0.016	17.100	0.017	0.017	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.080	0.057	18.483	0.026	0.026	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.076	-0.039	17.508	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	195	VAL	0	-0.018	-0.010	16.240	0.017	0.017	0.000	0.000	0.000	0.000
176	A	196	THR	0	-0.018	-0.006	16.806	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	197	PHE	0	0.046	-0.005	14.352	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	198	LEU	0	0.015	0.026	19.565	0.012	0.012	0.000	0.000	0.000	0.000
179	A	199	GLN	0	-0.020	-0.019	21.980	0.002	0.002	0.000	0.000	0.000	0.000
180	A	200	ILE	0	0.006	-0.010	23.593	0.002	0.002	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.033	-0.015	26.785	0.007	0.007	0.000	0.000	0.000	0.000
182	A	202	GLY	0	0.019	0.014	29.218	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	203	VAL	0	-0.052	-0.036	32.457	0.003	0.003	0.000	0.000	0.000	0.000
184	A	204	CYS	0	-0.032	-0.018	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	THR	0	0.050	0.013	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.777	-0.892	41.878	0.005	0.005	0.000	0.000	0.000	0.000
187	A	207	GLU	-1	-0.682	-0.818	37.280	0.013	0.013	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.020	-0.002	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	209	HIS	0	-0.017	-0.023	39.211	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.008	0.006	40.044	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.027	-0.014	36.528	0.000	0.000	0.000	0.000	0.000	0.000
192	A	212	GLN	0	-0.027	0.003	38.512	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.016	-0.010	40.992	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	214	TRP	0	-0.020	0.004	37.544	0.000	0.000	0.000	0.000	0.000	0.000
195	A	215	ASN	0	-0.015	0.001	35.437	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	216	GLY	0	0.077	0.034	33.988	0.002	0.002	0.000	0.000	0.000	0.000
197	A	217	GLN	0	-0.014	-0.030	27.864	0.006	0.006	0.000	0.000	0.000	0.000
198	A	218	GLY	0	0.005	0.013	32.102	0.004	0.004	0.000	0.000	0.000	0.000
199	A	219	ILE	0	0.028	0.009	34.830	0.003	0.003	0.000	0.000	0.000	0.000
200	A	220	LEU	0	-0.015	-0.005	28.774	0.003	0.003	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.867	-0.930	29.543	0.023	0.023	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.053	-0.020	31.875	0.005	0.005	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.021	0.013	31.891	0.004	0.004	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.823	0.916	26.547	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	225	THR	0	-0.135	-0.061	30.367	0.005	0.005	0.000	0.000	0.000	0.000
206	A	226	VAL	0	0.042	0.027	33.124	0.004	0.004	0.000	0.000	0.000	0.000
207	A	227	PRO	0	-0.015	-0.015	31.565	0.000	0.000	0.000	0.000	0.000	0.000
208	A	228	ILE	0	-0.026	-0.020	31.644	0.002	0.002	0.000	0.000	0.000	0.000
209	A	229	ALA	0	-0.006	0.006	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	230	GLY	0	0.056	0.023	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.007	0.011	28.589	0.003	0.003	0.000	0.000	0.000	0.000
212	A	232	PRO	0	0.041	0.001	25.171	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	233	TRP	0	-0.054	-0.042	17.819	0.001	0.001	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.006	0.016	23.992	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.016	-0.003	23.862	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	236	THR	0	0.042	0.015	26.904	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.820	-0.916	29.806	0.033	0.033	0.000	0.000	0.000	0.000
218	A	238	MET	0	-0.010	-0.006	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	239	ARG	1	0.785	0.891	34.866	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	240	ARG	1	0.808	0.914	34.760	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.029	0.012	37.996	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	242	GLU	-1	-0.958	-0.975	41.031	0.016	0.016	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.040	-0.064	40.136	0.001	0.001	0.000	0.000	0.000	0.000
224	A	244	ILE	0	-0.019	-0.034	36.310	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	PHE	0	0.014	0.009	39.575	0.001	0.001	0.000	0.000	0.000	0.000
226	A	246	GLU	-1	-0.769	-0.831	43.055	0.012	0.012	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.102	-0.040	38.409	0.002	0.002	0.000	0.000	0.000	0.000
228	A	248	ASP	-1	-0.906	-0.973	41.090	0.025	0.025	0.000	0.000	0.000	0.000
229	A	249	PRO	0	0.066	0.029	43.046	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	HIS	0	-0.013	-0.006	43.625	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	251	LEU	0	-0.059	-0.026	38.431	0.000	0.000	0.000	0.000	0.000	0.000
232	A	252	GLN	0	0.020	0.012	42.035	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	253	GLU	-1	-0.876	-0.935	44.701	0.012	0.012	0.000	0.000	0.000	0.000
234	A	254	ARG	1	0.849	0.922	35.374	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	255	VAL	0	0.008	0.011	40.586	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	256	ASP	-1	-0.801	-0.873	42.407	0.005	0.005	0.000	0.000	0.000	0.000
237	A	257	LYS	1	0.842	0.917	43.387	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	258	GLY	0	0.040	0.037	41.050	0.000	0.000	0.000	0.000	0.000	0.000
239	A	259	ILE	0	-0.006	-0.006	41.860	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	260	GLU	-1	-0.867	-0.926	44.094	0.007	0.007	0.000	0.000	0.000	0.000
241	A	261	THR	0	-0.079	-0.049	41.141	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	ASP	-1	-0.857	-0.925	38.711	0.002	0.002	0.000	0.000	0.000	0.000
243	A	263	GLY	0	0.034	0.044	41.278	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	264	SER	0	-0.044	-0.050	42.611	0.000	0.000	0.000	0.000	0.000	0.000
245	A	265	ASN	0	-0.040	-0.035	38.341	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	266	LEU	0	0.031	0.032	42.058	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	267	SER	0	0.021	-0.003	44.874	0.000	0.000	0.000	0.000	0.000	0.000
248	A	268	GLY	0	-0.031	-0.027	47.248	0.000	0.000	0.000	0.000	0.000	0.000
249	A	269	VAL	0	-0.010	0.005	48.666	0.000	0.000	0.000	0.000	0.000	0.000
250	A	270	SER	0	-0.027	-0.013	50.970	0.000	0.000	0.000	0.000	0.000	0.000
251	A	271	ALA	0	0.020	-0.007	53.270	0.001	0.001	0.000	0.000	0.000	0.000
252	A	272	LYS	1	0.880	0.932	55.784	0.002	0.002	0.000	0.000	0.000	0.000
253	A	273	CYS	0	-0.015	0.011	58.563	0.000	0.000	0.000	0.000	0.000	0.000
254	A	274	ALA	0	0.022	-0.004	61.014	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	275	TRP	0	-0.051	-0.038	63.298	0.001	0.001	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.792	-0.879	65.922	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	277	ASP	-1	-0.818	-0.909	69.676	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	278	LEU	0	0.005	0.002	71.697	0.000	0.000	0.000	0.000	0.000	0.000
259	A	279	SER	0	-0.080	-0.055	73.236	0.000	0.000	0.000	0.000	0.000	0.000
260	A	280	ARG	1	0.931	0.973	75.785	0.003	0.003	0.000	0.000	0.000	0.000
261	A	356	ILE	0	-0.027	-0.014	58.809	0.000	0.000	0.000	0.000	0.000	0.000
262	A	357	PRO	0	0.045	0.021	60.991	0.000	0.000	0.000	0.000	0.000	0.000
263	A	358	HIS	0	-0.022	0.011	64.272	0.000	0.000	0.000	0.000	0.000	0.000
264	A	359	GLU	-1	-0.934	-0.978	65.193	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	360	LEU	0	-0.020	-0.037	68.883	0.000	0.000	0.000	0.000	0.000	0.000
266	A	361	ILE	0	-0.020	-0.002	69.489	0.000	0.000	0.000	0.000	0.000	0.000
267	A	362	ARG	1	0.891	0.954	69.713	0.008	0.008	0.000	0.000	0.000	0.000
268	A	363	THR	0	0.020	0.008	65.939	0.000	0.000	0.000	0.000	0.000	0.000
269	A	364	ARG	1	0.887	0.957	68.503	0.007	0.007	0.000	0.000	0.000	0.000
270	A	365	GLN	0	0.016	-0.002	68.236	0.000	0.000	0.000	0.000	0.000	0.000
271	A	366	LEU	0	-0.045	-0.018	68.059	0.000	0.000	0.000	0.000	0.000	0.000
272	A	367	GLU	-1	-0.886	-0.911	70.264	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	368	SER	0	-0.058	-0.048	71.213	0.000	0.000	0.000	0.000	0.000	0.000
274	A	369	VAL	0	0.002	-0.002	66.183	0.000	0.000	0.000	0.000	0.000	0.000
275	A	370	HIS	0	0.004	0.001	68.318	0.000	0.000	0.000	0.000	0.000	0.000
276	A	371	LEU	0	-0.006	0.005	61.651	0.000	0.000	0.000	0.000	0.000	0.000
277	A	372	LYS	1	0.803	0.889	64.204	0.003	0.003	0.000	0.000	0.000	0.000
278	A	373	PHE	0	0.034	0.009	58.382	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	374	ASN	0	0.028	0.007	57.864	0.000	0.000	0.000	0.000	0.000	0.000
280	A	375	GLN	0	0.052	0.031	57.443	0.000	0.000	0.000	0.000	0.000	0.000
281	A	376	GLU	-1	-0.825	-0.925	53.878	0.001	0.001	0.000	0.000	0.000	0.000
282	A	377	SER	0	-0.051	-0.056	54.181	0.000	0.000	0.000	0.000	0.000	0.000
283	A	378	GLY	0	-0.001	-0.021	55.501	0.000	0.000	0.000	0.000	0.000	0.000
284	A	379	ALA	0	0.056	0.039	54.016	0.000	0.000	0.000	0.000	0.000	0.000
285	A	380	LEU	0	-0.019	-0.014	49.590	0.000	0.000	0.000	0.000	0.000	0.000
286	A	381	ILE	0	0.002	0.011	52.318	0.000	0.000	0.000	0.000	0.000	0.000
287	A	382	PRO	0	0.056	0.033	52.414	0.000	0.000	0.000	0.000	0.000	0.000
288	A	383	LEU	0	0.036	0.020	47.050	0.000	0.000	0.000	0.000	0.000	0.000
289	A	384	CYS	0	-0.062	-0.017	49.513	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	385	LEU	0	0.002	-0.014	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	386	ARG	1	0.866	0.907	48.893	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	387	GLY	0	0.038	0.023	47.371	0.000	0.000	0.000	0.000	0.000	0.000
293	A	388	ARG	1	0.764	0.861	44.477	0.008	0.008	0.000	0.000	0.000	0.000
294	A	389	LEU	0	-0.043	-0.016	49.099	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	390	LEU	0	0.037	0.022	50.859	0.000	0.000	0.000	0.000	0.000	0.000
296	A	391	HIS	0	-0.065	-0.022	44.449	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	392	GLY	0	-0.018	0.002	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	393	ARG	1	0.800	0.902	42.588	0.005	0.005	0.000	0.000	0.000	0.000
299	A	394	HIS	0	0.022	0.010	49.197	0.002	0.002	0.000	0.000	0.000	0.000
300	A	395	PHE	0	0.027	0.016	48.759	0.000	0.000	0.000	0.000	0.000	0.000
301	A	396	THR	0	-0.045	-0.008	51.716	0.000	0.000	0.000	0.000	0.000	0.000
302	A	397	TYR	0	0.048	0.023	52.880	0.000	0.000	0.000	0.000	0.000	0.000
303	A	398	LYS	1	0.943	0.967	52.348	0.012	0.012	0.000	0.000	0.000	0.000
304	A	399	SER	0	0.022	0.014	56.471	0.000	0.000	0.000	0.000	0.000	0.000
305	A	400	ILE	0	-0.028	-0.020	55.003	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	401	THR	0	-0.026	-0.006	57.627	0.000	0.000	0.000	0.000	0.000	0.000
307	A	402	GLY	0	0.003	0.006	60.645	0.000	0.000	0.000	0.000	0.000	0.000
308	A	403	ASP	-1	-0.946	-0.967	60.418	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	404	MET	0	-0.030	-0.017	60.964	0.001	0.001	0.000	0.000	0.000	0.000
310	A	405	ALA	0	-0.018	0.005	57.993	0.000	0.000	0.000	0.000	0.000	0.000
311	A	406	ILE	0	0.013	0.015	58.425	0.000	0.000	0.000	0.000	0.000	0.000
312	A	407	THR	0	-0.038	-0.020	54.511	0.000	0.000	0.000	0.000	0.000	0.000
313	A	408	PHE	0	0.031	0.022	55.162	0.000	0.000	0.000	0.000	0.000	0.000
314	A	409	VAL	0	0.007	-0.014	54.659	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	410	SER	0	0.076	0.035	52.498	0.001	0.001	0.000	0.000	0.000	0.000
316	A	411	THR	0	-0.007	-0.025	55.357	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	412	GLY	0	0.010	0.019	52.540	0.000	0.000	0.000	0.000	0.000	0.000
318	A	413	VAL	0	-0.072	-0.028	51.695	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	414	GLU	-1	-0.869	-0.937	52.346	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	415	GLY	0	-0.060	-0.030	54.023	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	416	ALA	0	-0.032	-0.010	56.545	0.000	0.000	0.000	0.000	0.000	0.000
322	A	417	PHE	0	-0.038	-0.033	58.187	0.000	0.000	0.000	0.000	0.000	0.000
323	A	418	ALA	0	-0.057	-0.023	61.068	0.000	0.000	0.000	0.000	0.000	0.000
324	A	419	THR	0	0.027	-0.017	61.170	0.000	0.000	0.000	0.000	0.000	0.000
325	A	420	GLU	-1	-0.874	-0.960	61.062	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	421	GLU	-1	-0.931	-0.932	64.123	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	422	HIS	0	-0.127	-0.068	65.763	0.000	0.000	0.000	0.000	0.000	0.000
328	A	423	PRO	0	0.033	0.030	64.250	0.000	0.000	0.000	0.000	0.000	0.000
329	A	424	TYR	0	-0.005	-0.022	63.812	0.000	0.000	0.000	0.000	0.000	0.000
330	A	425	ALA	0	0.036	0.030	64.323	0.000	0.000	0.000	0.000	0.000	0.000
331	A	426	ALA	0	0.038	0.017	64.105	0.000	0.000	0.000	0.000	0.000	0.000
332	A	427	HIS	0	-0.018	0.000	62.854	0.000	0.000	0.000	0.000	0.000	0.000
333	A	428	GLY	0	0.002	-0.004	64.184	0.000	0.000	0.000	0.000	0.000	0.000
334	A	429	PRO	0	0.055	0.015	63.438	0.001	0.001	0.000	0.000	0.000	0.000
335	A	430	TRP	0	0.000	-0.006	55.110	0.000	0.000	0.000	0.000	0.000	0.000
336	A	431	LEU	0	-0.032	-0.005	62.032	0.000	0.000	0.000	0.000	0.000	0.000
337	A	432	GLN	0	0.033	0.014	57.989	0.000	0.000	0.000	0.000	0.000	0.000
338	A	433	ILE	0	-0.018	-0.010	59.805	0.000	0.000	0.000	0.000	0.000	0.000
339	A	434	LEU	0	-0.023	0.005	58.487	0.000	0.000	0.000	0.000	0.000	0.000
340	A	435	LEU	0	-0.037	-0.028	58.565	0.001	0.001	0.000	0.000	0.000	0.000
341	A	436	THR	0	0.023	0.002	58.352	0.000	0.000	0.000	0.000	0.000	0.000
342	A	437	GLU	-1	-0.896	-0.960	53.778	0.000	0.000	0.000	0.000	0.000	0.000
343	A	438	GLU	-1	-0.940	-0.968	57.452	0.002	0.002	0.000	0.000	0.000	0.000
344	A	439	PHE	0	-0.068	-0.040	60.369	0.000	0.000	0.000	0.000	0.000	0.000
345	A	440	VAL	0	0.027	-0.003	55.751	0.000	0.000	0.000	0.000	0.000	0.000
346	A	441	GLU	-1	-0.866	-0.927	55.220	0.004	0.004	0.000	0.000	0.000	0.000
347	A	442	LYS	1	0.873	0.946	58.183	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	443	MET	0	-0.074	-0.044	59.848	0.000	0.000	0.000	0.000	0.000	0.000
349	A	444	LEU	0	0.002	-0.005	54.277	0.000	0.000	0.000	0.000	0.000	0.000
350	A	445	GLU	-1	-0.960	-0.963	58.255	0.006	0.006	0.000	0.000	0.000	0.000
351	A	446	ASP	-1	-0.952	-0.959	60.434	0.003	0.003	0.000	0.000	0.000	0.000
352	A	447	LEU	0	-0.076	-0.063	58.707	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	448	GLU	-1	-0.912	-0.945	58.338	0.008	0.008	0.000	0.000	0.000	0.000
354	A	449	ASP	-1	-0.893	-0.944	57.443	0.002	0.002	0.000	0.000	0.000	0.000
355	A	450	LEU	0	-0.090	-0.032	52.956	0.000	0.000	0.000	0.000	0.000	0.000
356	A	451	THR	0	-0.071	-0.030	56.736	0.001	0.001	0.000	0.000	0.000	0.000
357	A	452	SER	0	0.010	0.030	54.021	0.001	0.001	0.000	0.000	0.000	0.000
358	A	453	PRO	0	-0.051	-0.023	51.822	0.000	0.000	0.000	0.000	0.000	0.000
359	A	454	GLU	-1	-0.411	-0.580	52.340	0.010	0.010	0.000	0.000	0.000	0.000
360	A	455	GLU	-1	-0.582	-0.394	54.486	0.005	0.005	0.000	0.000	0.000	0.000
361	A	456	DPN	1	-0.531	-0.717	58.095	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	457	LYS	0	0.647	0.768	64.863	0.000	0.000	0.000	0.000	0.000	0.000
363	A	458	LEU	0	0.014	-0.010	62.575	0.000	0.000	0.000	0.000	0.000	0.000
364	A	459	PRO	0	-0.095	-0.065	66.921	0.000	0.000	0.000	0.000	0.000	0.000
365	A	460	LYS	1	0.882	0.954	64.557	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	461	GLU	-1	-0.829	-0.908	66.004	0.000	0.000	0.000	0.000	0.000	0.000
367	A	462	TYR	0	-0.039	-0.031	61.800	0.001	0.001	0.000	0.000	0.000	0.000
368	A	463	SER	0	-0.006	-0.018	67.173	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	464	TRP	0	0.039	0.016	63.021	0.000	0.000	0.000	0.000	0.000	0.000
370	A	465	PRO	0	-0.029	-0.012	69.378	0.000	0.000	0.000	0.000	0.000	0.000
371	A	466	GLU	-1	-0.869	-0.938	69.352	0.001	0.001	0.000	0.000	0.000	0.000
372	A	467	LYS	1	0.943	0.966	66.129	0.001	0.001	0.000	0.000	0.000	0.000
373	A	468	LYS	1	0.800	0.912	69.209	0.002	0.002	0.000	0.000	0.000	0.000
374	A	469	LEU	0	0.058	0.044	63.597	0.000	0.000	0.000	0.000	0.000	0.000
375	A	470	LYS	1	0.836	0.907	68.025	0.000	0.000	0.000	0.000	0.000	0.000
376	A	471	VAL	0	0.038	0.039	61.800	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	472	SER	0	-0.044	-0.033	65.218	0.000	0.000	0.000	0.000	0.000	0.000
378	A	473	ILE	0	0.060	0.039	60.533	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	474	LEU	0	-0.024	-0.021	63.719	0.000	0.000	0.000	0.000	0.000	0.000
380	A	475	PRO	0	0.061	0.021	63.797	0.000	0.000	0.000	0.000	0.000	0.000
381	A	476	ASP	-1	-0.730	-0.851	60.215	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	477	VAL	0	-0.058	-0.040	63.647	0.000	0.000	0.000	0.000	0.000	0.000
383	A	478	VAL	0	-0.010	0.003	66.628	0.000	0.000	0.000	0.000	0.000	0.000
384	A	479	PHE	0	-0.043	-0.025	63.491	0.000	0.000	0.000	0.000	0.000	0.000
385	A	480	ASP	-1	-0.978	-0.967	65.209	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	481	SER	0	-0.061	-0.016	66.137	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:THR)