FMO DATABASE

FMODB ID: 39M7L

Calculation Name: 4TNM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TNM

Chain ID: A

ChEMBL ID:

UniProt ID: O04294

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	421
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6607052.272585
FMO2-HF: Nuclear repulsion	6444491.246762
FMO2-HF: Total energy	-162561.025823
FMO2-MP2: Total energy	-163032.309725

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:78:PRO)

Summations of interaction energy for fragment #1(A:78:PRO)

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.
-4.009	-0.362	0.012	-1.632	-2.026	0.003

Interaction energy analysis for fragmet #1(A:78:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.020

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	80	MET	0	-0.024	0.008	3.389	-3.432	-0.226	0.006	-1.558	-1.654	0.003
4	A	81	VAL	0	0.059	0.027	4.903	-0.400	-0.364	-0.001	-0.007	-0.027	0.000
5	A	82	ALA	0	0.023	0.016	8.739	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	83	GLY	0	0.002	0.010	10.913	-0.133	-0.133	0.000	0.000	0.000	0.000
7	A	84	ILE	0	-0.018	-0.032	12.402	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	85	TRP	0	-0.015	-0.022	15.587	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	86	SER	0	0.014	-0.015	18.394	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	87	GLU	-1	-0.869	-0.938	15.502	0.291	0.291	0.000	0.000	0.000	0.000
11	A	88	ASP	-1	-0.921	-0.937	15.629	0.192	0.192	0.000	0.000	0.000	0.000
12	A	89	SER	0	0.045	0.026	14.699	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	90	ASN	0	-0.075	-0.058	16.732	0.009	0.009	0.000	0.000	0.000	0.000
14	A	91	SER	0	-0.037	-0.032	19.623	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	92	GLN	0	0.015	0.015	16.709	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	93	LEU	0	0.004	0.002	16.078	0.049	0.049	0.000	0.000	0.000	0.000
17	A	94	GLU	-1	-0.881	-0.914	14.392	0.215	0.215	0.000	0.000	0.000	0.000
18	A	95	ALA	0	0.020	0.012	11.628	0.036	0.036	0.000	0.000	0.000	0.000
19	A	96	THR	0	-0.007	-0.005	11.725	0.131	0.131	0.000	0.000	0.000	0.000
20	A	97	ASN	0	-0.019	-0.017	13.237	0.006	0.006	0.000	0.000	0.000	0.000
21	A	98	LEU	0	-0.019	-0.012	8.472	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	99	LEU	0	0.021	0.013	8.515	0.087	0.087	0.000	0.000	0.000	0.000
23	A	100	ARG	1	0.846	0.929	9.354	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	101	LYS	1	0.861	0.935	9.504	-0.218	-0.218	0.000	0.000	0.000	0.000
25	A	102	LEU	0	0.006	-0.011	3.528	-0.397	-0.054	0.008	-0.061	-0.290	0.000
26	A	103	LEU	0	-0.016	-0.006	6.800	-0.136	-0.136	0.000	0.000	0.000	0.000
27	A	104	SER	0	-0.016	0.001	9.705	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	105	ILE	0	-0.062	-0.022	5.078	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	106	GLU	-1	-0.869	-0.928	9.302	-0.113	-0.113	0.000	0.000	0.000	0.000
30	A	107	GLN	0	-0.048	-0.033	10.135	0.032	0.032	0.000	0.000	0.000	0.000
31	A	108	ASN	0	-0.058	-0.035	8.591	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	109	PRO	0	0.068	0.043	7.818	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	110	PRO	0	-0.020	0.011	4.729	0.009	0.071	-0.001	-0.006	-0.055	0.000
34	A	111	ILE	0	0.032	-0.001	7.218	0.320	0.320	0.000	0.000	0.000	0.000
35	A	112	ASN	0	0.030	0.022	10.419	0.034	0.034	0.000	0.000	0.000	0.000
36	A	113	GLU	-1	-0.868	-0.943	5.994	0.595	0.595	0.000	0.000	0.000	0.000
37	A	114	VAL	0	-0.003	0.001	8.328	0.098	0.098	0.000	0.000	0.000	0.000
38	A	115	VAL	0	0.001	0.009	10.478	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	116	GLN	0	-0.057	-0.023	11.582	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	117	SER	0	-0.079	-0.045	10.789	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	118	GLY	0	0.029	0.018	12.914	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	119	VAL	0	-0.042	-0.032	12.811	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	120	VAL	0	0.068	0.037	15.496	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	121	PRO	0	0.074	0.022	17.406	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	122	ARG	1	0.765	0.910	18.115	-0.342	-0.342	0.000	0.000	0.000	0.000
46	A	123	VAL	0	0.021	0.011	15.372	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	124	VAL	0	0.050	0.027	18.781	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	125	LYS	1	0.909	0.948	22.049	-0.216	-0.216	0.000	0.000	0.000	0.000
49	A	126	PHE	0	-0.029	-0.023	17.149	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	127	LEU	0	0.043	0.038	21.873	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	128	SER	0	-0.034	-0.005	24.270	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	129	ARG	1	0.783	0.840	24.571	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	130	ASP	-1	-0.812	-0.894	27.126	0.112	0.112	0.000	0.000	0.000	0.000
54	A	131	ASP	-1	-0.843	-0.873	28.981	0.121	0.121	0.000	0.000	0.000	0.000
55	A	132	PHE	0	-0.042	-0.026	22.279	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	133	PRO	0	0.084	0.029	24.862	0.015	0.015	0.000	0.000	0.000	0.000
57	A	134	LYS	1	0.866	0.931	19.981	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	135	LEU	0	-0.037	-0.007	19.155	0.016	0.016	0.000	0.000	0.000	0.000
59	A	136	GLN	0	-0.008	-0.012	20.342	0.017	0.017	0.000	0.000	0.000	0.000
60	A	137	PHE	0	0.030	0.019	19.567	0.012	0.012	0.000	0.000	0.000	0.000
61	A	138	GLU	-1	-0.765	-0.883	16.224	0.186	0.186	0.000	0.000	0.000	0.000
62	A	139	ALA	0	-0.008	-0.009	16.669	0.039	0.039	0.000	0.000	0.000	0.000
63	A	140	ALA	0	0.046	0.018	18.339	0.013	0.013	0.000	0.000	0.000	0.000
64	A	141	TRP	0	-0.010	0.010	16.749	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	142	ALA	0	-0.028	-0.023	14.151	0.004	0.004	0.000	0.000	0.000	0.000
66	A	143	LEU	0	0.023	0.001	15.145	0.013	0.013	0.000	0.000	0.000	0.000
67	A	144	THR	0	0.009	-0.002	17.743	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	145	ASN	0	-0.023	-0.013	13.156	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	146	ILE	0	-0.024	-0.012	13.656	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	147	ALA	0	-0.010	0.000	15.634	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	148	SER	0	-0.060	-0.025	16.363	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	149	GLY	0	0.014	-0.007	16.854	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	150	THR	0	-0.047	-0.033	18.544	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	151	SER	0	0.013	-0.030	20.378	0.017	0.017	0.000	0.000	0.000	0.000
75	A	152	GLU	-1	-0.874	-0.928	20.187	0.208	0.208	0.000	0.000	0.000	0.000
76	A	153	ASN	0	-0.045	-0.003	14.427	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	154	THR	0	0.025	0.003	18.196	0.020	0.020	0.000	0.000	0.000	0.000
78	A	155	ASN	0	-0.031	-0.031	20.526	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	156	VAL	0	0.019	0.012	17.877	0.000	0.000	0.000	0.000	0.000	0.000
80	A	157	ILE	0	-0.019	-0.012	18.700	0.007	0.007	0.000	0.000	0.000	0.000
81	A	158	ILE	0	-0.033	-0.008	22.081	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	159	GLU	-1	-0.886	-0.935	24.434	0.148	0.148	0.000	0.000	0.000	0.000
83	A	160	SER	0	-0.123	-0.056	22.232	0.003	0.003	0.000	0.000	0.000	0.000
84	A	161	GLY	0	0.018	0.001	24.374	0.001	0.001	0.000	0.000	0.000	0.000
85	A	162	ALA	0	-0.007	-0.010	23.320	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	163	VAL	0	0.006	0.007	25.376	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	164	PRO	0	0.039	0.005	27.581	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	165	ILE	0	-0.020	0.003	26.076	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	166	PHE	0	0.038	-0.006	21.675	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	167	ILE	0	0.012	0.015	27.867	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	168	GLN	0	-0.003	0.003	31.115	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	169	LEU	0	-0.014	-0.001	25.828	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	170	LEU	0	0.009	0.027	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	171	SER	0	-0.032	-0.016	31.935	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	172	SER	0	-0.017	-0.009	30.121	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	173	ALA	0	0.025	-0.001	32.349	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	174	SER	0	-0.022	-0.010	27.132	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	175	GLU	-1	-0.821	-0.920	29.648	0.051	0.051	0.000	0.000	0.000	0.000
99	A	176	ASP	-1	-0.891	-0.941	24.658	0.077	0.077	0.000	0.000	0.000	0.000
100	A	177	VAL	0	-0.053	-0.033	24.805	0.007	0.007	0.000	0.000	0.000	0.000
101	A	178	ARG	1	0.854	0.956	26.282	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	179	GLU	-1	-0.748	-0.862	26.728	0.053	0.053	0.000	0.000	0.000	0.000
103	A	180	GLN	0	-0.055	-0.029	20.332	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	181	ALA	0	-0.011	-0.006	23.864	0.009	0.009	0.000	0.000	0.000	0.000
105	A	182	VAL	0	0.017	0.006	26.253	0.000	0.000	0.000	0.000	0.000	0.000
106	A	183	TRP	0	0.002	0.015	19.103	0.002	0.002	0.000	0.000	0.000	0.000
107	A	184	ALA	0	-0.021	-0.004	22.532	0.000	0.000	0.000	0.000	0.000	0.000
108	A	185	LEU	0	0.005	-0.009	23.502	0.001	0.001	0.000	0.000	0.000	0.000
109	A	186	GLY	0	0.020	0.018	26.673	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	187	ASN	0	-0.035	-0.027	19.998	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	188	VAL	0	-0.026	-0.012	23.553	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	189	ALA	0	-0.033	-0.024	25.307	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	190	GLY	0	0.034	0.017	26.822	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	191	ASP	-1	-0.750	-0.807	24.347	0.085	0.085	0.000	0.000	0.000	0.000
115	A	192	SER	0	-0.048	-0.055	26.173	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	193	PRO	0	0.044	0.017	29.568	0.004	0.004	0.000	0.000	0.000	0.000
117	A	194	LYS	1	0.854	0.919	27.266	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	195	CYS	0	-0.034	-0.013	26.603	0.004	0.004	0.000	0.000	0.000	0.000
119	A	196	ARG	1	0.777	0.864	29.672	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	197	ASP	-1	-0.769	-0.870	31.878	0.054	0.054	0.000	0.000	0.000	0.000
121	A	198	LEU	0	-0.026	0.008	29.594	0.000	0.000	0.000	0.000	0.000	0.000
122	A	199	VAL	0	0.010	0.009	29.049	0.002	0.002	0.000	0.000	0.000	0.000
123	A	200	LEU	0	-0.019	-0.011	32.141	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	201	SER	0	-0.106	-0.060	35.016	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	202	TYR	0	-0.026	-0.019	31.430	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	203	GLY	0	0.016	0.008	35.459	0.001	0.001	0.000	0.000	0.000	0.000
127	A	204	ALA	0	-0.005	-0.006	32.790	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	205	MET	0	0.029	0.014	34.757	0.000	0.000	0.000	0.000	0.000	0.000
129	A	206	THR	0	-0.012	0.004	37.311	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	207	PRO	0	-0.001	0.002	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	208	LEU	0	-0.004	0.015	32.430	0.000	0.000	0.000	0.000	0.000	0.000
132	A	209	LEU	0	0.027	0.002	35.413	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	210	SER	0	-0.058	-0.034	38.455	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	211	GLN	0	-0.016	-0.009	33.533	0.001	0.001	0.000	0.000	0.000	0.000
135	A	212	PHE	0	-0.019	0.019	35.763	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	213	ASN	0	-0.031	-0.032	39.203	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	214	GLU	-1	-0.879	-0.927	40.686	0.025	0.025	0.000	0.000	0.000	0.000
138	A	215	ASN	0	-0.032	-0.024	39.561	0.001	0.001	0.000	0.000	0.000	0.000
139	A	216	THR	0	-0.060	-0.037	35.523	0.001	0.001	0.000	0.000	0.000	0.000
140	A	217	LYS	1	0.918	0.964	33.349	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	218	LEU	0	0.027	0.008	33.118	0.002	0.002	0.000	0.000	0.000	0.000
142	A	219	SER	0	-0.037	-0.036	28.708	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	220	MET	0	0.015	0.031	30.429	0.002	0.002	0.000	0.000	0.000	0.000
144	A	221	LEU	0	-0.003	-0.001	31.703	0.001	0.001	0.000	0.000	0.000	0.000
145	A	222	ARG	1	0.752	0.855	30.218	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	223	ASN	0	-0.011	-0.015	26.411	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	224	ALA	0	0.019	0.006	29.547	0.003	0.003	0.000	0.000	0.000	0.000
148	A	225	THR	0	-0.015	-0.029	32.369	0.000	0.000	0.000	0.000	0.000	0.000
149	A	226	TRP	0	0.007	0.016	24.528	0.002	0.002	0.000	0.000	0.000	0.000
150	A	227	THR	0	-0.028	-0.023	28.355	0.000	0.000	0.000	0.000	0.000	0.000
151	A	228	LEU	0	0.004	0.007	30.495	0.002	0.002	0.000	0.000	0.000	0.000
152	A	229	SER	0	-0.028	-0.025	32.751	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	230	ASN	0	-0.025	-0.039	28.230	0.000	0.000	0.000	0.000	0.000	0.000
154	A	231	PHE	0	-0.028	-0.033	30.130	0.002	0.002	0.000	0.000	0.000	0.000
155	A	232	CYS	0	-0.027	-0.011	33.567	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	233	ARG	1	0.842	0.954	27.756	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	234	GLY	0	0.011	0.014	33.865	0.004	0.004	0.000	0.000	0.000	0.000
158	A	235	LYS	1	0.814	0.881	34.595	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	236	PRO	0	0.043	0.010	36.197	0.000	0.000	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.020	0.021	37.447	0.003	0.003	0.000	0.000	0.000	0.000
161	A	238	PRO	0	0.027	0.024	37.310	0.001	0.001	0.000	0.000	0.000	0.000
162	A	239	ALA	0	-0.004	0.005	39.049	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	240	PHE	0	0.069	0.033	42.033	0.001	0.001	0.000	0.000	0.000	0.000
164	A	241	GLU	-1	-0.873	-0.949	44.312	0.036	0.036	0.000	0.000	0.000	0.000
165	A	242	GLN	0	-0.050	-0.026	38.769	0.000	0.000	0.000	0.000	0.000	0.000
166	A	243	THR	0	-0.005	-0.023	38.707	0.001	0.001	0.000	0.000	0.000	0.000
167	A	244	GLN	0	0.011	0.022	41.417	0.000	0.000	0.000	0.000	0.000	0.000
168	A	245	PRO	0	0.022	0.000	42.546	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	246	ALA	0	0.010	0.001	40.213	0.000	0.000	0.000	0.000	0.000	0.000
170	A	247	LEU	0	0.020	0.026	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	248	PRO	0	0.000	-0.007	44.871	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	249	VAL	0	-0.073	-0.033	40.372	0.000	0.000	0.000	0.000	0.000	0.000
173	A	250	LEU	0	0.018	-0.006	38.619	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	251	GLU	-1	-0.831	-0.911	42.162	0.019	0.019	0.000	0.000	0.000	0.000
175	A	252	ARG	1	0.877	0.937	42.945	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	253	LEU	0	-0.046	-0.009	38.097	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	254	VAL	0	0.036	0.013	41.596	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	255	GLN	0	-0.047	-0.021	43.568	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	256	SER	0	-0.029	0.001	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	257	MET	0	-0.006	-0.030	41.535	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	258	ASP	-1	-0.789	-0.861	35.037	0.013	0.013	0.000	0.000	0.000	0.000
182	A	259	GLU	-1	-0.768	-0.876	36.158	0.002	0.002	0.000	0.000	0.000	0.000
183	A	260	GLU	-1	-0.865	-0.908	30.111	0.012	0.012	0.000	0.000	0.000	0.000
184	A	261	VAL	0	-0.010	-0.006	33.991	0.002	0.002	0.000	0.000	0.000	0.000
185	A	262	LEU	0	-0.021	-0.006	36.007	0.001	0.001	0.000	0.000	0.000	0.000
186	A	263	THR	0	-0.011	-0.016	34.218	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	264	ASP	-1	-0.843	-0.920	31.914	0.029	0.029	0.000	0.000	0.000	0.000
188	A	265	ALA	0	0.010	0.010	35.111	0.002	0.002	0.000	0.000	0.000	0.000
189	A	266	CYS	0	-0.015	-0.011	38.429	0.000	0.000	0.000	0.000	0.000	0.000
190	A	267	TRP	0	-0.014	0.001	34.774	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	268	ALA	0	0.019	0.022	36.936	0.001	0.001	0.000	0.000	0.000	0.000
192	A	269	LEU	0	0.020	0.004	38.265	0.000	0.000	0.000	0.000	0.000	0.000
193	A	270	SER	0	-0.041	-0.009	39.216	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	271	TYR	0	0.035	-0.003	34.009	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	272	LEU	0	-0.036	-0.024	40.214	0.000	0.000	0.000	0.000	0.000	0.000
196	A	273	SER	0	0.032	0.001	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	274	ASP	-1	-0.852	-0.881	42.020	0.020	0.020	0.000	0.000	0.000	0.000
198	A	275	ASN	0	-0.031	-0.037	44.527	0.001	0.001	0.000	0.000	0.000	0.000
199	A	276	SER	0	-0.015	-0.034	47.276	0.002	0.002	0.000	0.000	0.000	0.000
200	A	277	ASN	0	0.067	0.032	49.546	0.001	0.001	0.000	0.000	0.000	0.000
201	A	278	ASP	-1	-0.850	-0.893	50.741	0.022	0.022	0.000	0.000	0.000	0.000
202	A	279	LYS	1	0.773	0.883	43.254	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	280	ILE	0	0.000	0.007	48.703	0.000	0.000	0.000	0.000	0.000	0.000
204	A	281	GLN	0	-0.017	-0.006	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	282	ALA	0	0.008	0.008	49.053	0.000	0.000	0.000	0.000	0.000	0.000
206	A	283	VAL	0	-0.035	-0.021	46.252	0.000	0.000	0.000	0.000	0.000	0.000
207	A	284	ILE	0	-0.010	-0.006	48.961	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	285	GLU	-1	-0.914	-0.946	52.486	0.019	0.019	0.000	0.000	0.000	0.000
209	A	286	ALA	0	-0.067	-0.024	48.321	0.000	0.000	0.000	0.000	0.000	0.000
210	A	287	GLY	0	0.002	-0.002	49.948	0.000	0.000	0.000	0.000	0.000	0.000
211	A	288	VAL	0	-0.005	-0.010	46.076	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	289	VAL	0	0.027	0.024	48.941	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	290	PRO	0	0.055	0.017	51.043	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	291	ARG	1	0.808	0.902	45.214	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	292	LEU	0	0.038	0.001	44.633	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	293	ILE	0	0.005	0.010	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	294	GLN	0	-0.018	-0.005	49.362	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	295	LEU	0	-0.001	-0.001	43.028	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	296	LEU	0	-0.039	-0.012	45.888	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	297	GLY	0	-0.025	-0.009	48.228	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	298	HIS	0	-0.031	-0.012	40.867	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	299	SER	0	-0.020	-0.011	42.654	0.000	0.000	0.000	0.000	0.000	0.000
223	A	300	SER	0	-0.037	-0.040	37.775	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	301	PRO	0	-0.026	-0.031	38.322	0.002	0.002	0.000	0.000	0.000	0.000
225	A	302	SER	0	-0.007	-0.002	35.274	0.001	0.001	0.000	0.000	0.000	0.000
226	A	303	VAL	0	0.040	0.031	37.020	0.002	0.002	0.000	0.000	0.000	0.000
227	A	304	LEU	0	-0.004	0.008	39.777	0.001	0.001	0.000	0.000	0.000	0.000
228	A	305	ILE	0	-0.026	-0.015	38.605	0.000	0.000	0.000	0.000	0.000	0.000
229	A	306	PRO	0	0.023	0.020	37.872	0.001	0.001	0.000	0.000	0.000	0.000
230	A	307	ALA	0	0.054	0.034	40.551	0.001	0.001	0.000	0.000	0.000	0.000
231	A	308	LEU	0	-0.019	-0.013	43.784	0.000	0.000	0.000	0.000	0.000	0.000
232	A	309	ARG	1	0.828	0.906	39.791	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	310	THR	0	-0.015	-0.019	42.930	0.001	0.001	0.000	0.000	0.000	0.000
234	A	311	ILE	0	-0.005	-0.008	45.114	0.000	0.000	0.000	0.000	0.000	0.000
235	A	312	GLY	0	0.017	0.003	47.656	0.000	0.000	0.000	0.000	0.000	0.000
236	A	313	ASN	0	-0.034	-0.036	43.241	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	314	ILE	0	-0.001	0.012	47.735	0.000	0.000	0.000	0.000	0.000	0.000
238	A	315	VAL	0	-0.023	-0.009	50.489	0.000	0.000	0.000	0.000	0.000	0.000
239	A	316	THR	0	-0.097	-0.054	49.394	0.000	0.000	0.000	0.000	0.000	0.000
240	A	317	GLY	0	0.008	0.013	52.294	0.000	0.000	0.000	0.000	0.000	0.000
241	A	318	ASP	-1	-0.834	-0.914	54.078	0.013	0.013	0.000	0.000	0.000	0.000
242	A	319	ASP	-1	-0.827	-0.914	57.838	0.010	0.010	0.000	0.000	0.000	0.000
243	A	320	LEU	0	-0.060	-0.017	59.562	0.000	0.000	0.000	0.000	0.000	0.000
244	A	321	GLN	0	-0.039	-0.061	54.147	0.000	0.000	0.000	0.000	0.000	0.000
245	A	322	THR	0	0.024	0.011	56.005	0.000	0.000	0.000	0.000	0.000	0.000
246	A	323	GLN	0	0.037	0.010	57.026	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	324	MET	0	-0.022	0.007	56.378	0.000	0.000	0.000	0.000	0.000	0.000
248	A	325	VAL	0	-0.016	-0.004	53.174	0.000	0.000	0.000	0.000	0.000	0.000
249	A	326	LEU	0	-0.051	-0.032	55.830	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	327	ASP	-1	-0.871	-0.942	59.072	0.008	0.008	0.000	0.000	0.000	0.000
251	A	328	GLN	0	-0.066	-0.035	54.831	0.000	0.000	0.000	0.000	0.000	0.000
252	A	329	GLN	0	-0.091	-0.045	56.630	0.000	0.000	0.000	0.000	0.000	0.000
253	A	330	ALA	0	0.067	0.030	53.475	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	331	LEU	0	0.001	0.014	54.589	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	332	PRO	0	0.030	0.003	56.593	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	333	CYS	0	-0.030	-0.004	51.725	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	334	LEU	0	0.038	0.016	50.955	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	335	LEU	0	0.043	0.023	53.225	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	336	ASN	0	-0.010	0.007	51.915	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	337	LEU	0	0.028	0.012	47.688	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	338	LEU	0	0.000	0.011	50.633	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	339	LYS	1	0.932	0.968	53.204	0.004	0.004	0.000	0.000	0.000	0.000
263	A	340	ASN	0	-0.010	0.001	51.454	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	341	ASN	0	-0.014	0.001	48.172	0.001	0.001	0.000	0.000	0.000	0.000
265	A	342	TYR	0	-0.003	-0.006	45.571	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	343	LYS	1	0.936	0.955	38.590	0.008	0.008	0.000	0.000	0.000	0.000
267	A	344	LYS	1	0.803	0.880	43.222	0.010	0.010	0.000	0.000	0.000	0.000
268	A	345	SER	0	0.053	0.023	41.061	0.000	0.000	0.000	0.000	0.000	0.000
269	A	346	ILE	0	0.027	0.017	42.088	0.001	0.001	0.000	0.000	0.000	0.000
270	A	347	LYS	1	0.815	0.904	44.883	0.006	0.006	0.000	0.000	0.000	0.000
271	A	348	LYS	1	0.857	0.920	44.311	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	349	GLU	-1	-0.802	-0.875	43.333	0.007	0.007	0.000	0.000	0.000	0.000
273	A	350	ALA	0	0.016	0.019	46.760	0.001	0.001	0.000	0.000	0.000	0.000
274	A	351	CYS	0	-0.039	-0.021	49.898	0.000	0.000	0.000	0.000	0.000	0.000
275	A	352	TRP	0	0.000	0.029	46.927	0.000	0.000	0.000	0.000	0.000	0.000
276	A	353	THR	0	0.020	0.003	48.993	0.001	0.001	0.000	0.000	0.000	0.000
277	A	354	ILE	0	-0.025	-0.023	51.391	0.000	0.000	0.000	0.000	0.000	0.000
278	A	355	SER	0	-0.036	-0.028	53.026	0.000	0.000	0.000	0.000	0.000	0.000
279	A	356	ASN	0	-0.021	0.003	50.389	0.000	0.000	0.000	0.000	0.000	0.000
280	A	357	ILE	0	0.021	0.019	54.798	0.000	0.000	0.000	0.000	0.000	0.000
281	A	358	THR	0	-0.112	-0.050	57.395	0.000	0.000	0.000	0.000	0.000	0.000
282	A	359	ALA	0	0.044	0.020	58.813	0.000	0.000	0.000	0.000	0.000	0.000
283	A	360	GLY	0	-0.002	-0.018	60.814	0.000	0.000	0.000	0.000	0.000	0.000
284	A	361	ASN	0	-0.084	-0.054	64.099	0.000	0.000	0.000	0.000	0.000	0.000
285	A	362	ALA	0	0.007	-0.025	67.342	0.000	0.000	0.000	0.000	0.000	0.000
286	A	363	ASP	-1	-0.872	-0.902	65.107	0.007	0.007	0.000	0.000	0.000	0.000
287	A	364	GLN	0	0.020	-0.010	60.678	0.000	0.000	0.000	0.000	0.000	0.000
288	A	365	ILE	0	-0.012	0.007	62.924	0.000	0.000	0.000	0.000	0.000	0.000
289	A	366	GLN	0	-0.024	-0.012	64.022	0.000	0.000	0.000	0.000	0.000	0.000
290	A	367	ALA	0	0.108	0.057	62.510	0.000	0.000	0.000	0.000	0.000	0.000
291	A	368	VAL	0	-0.023	-0.018	59.560	0.000	0.000	0.000	0.000	0.000	0.000
292	A	369	ILE	0	-0.045	-0.025	61.879	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	370	ASP	-1	-0.890	-0.938	65.071	0.003	0.003	0.000	0.000	0.000	0.000
294	A	371	ALA	0	-0.070	-0.032	60.643	0.000	0.000	0.000	0.000	0.000	0.000
295	A	372	GLY	0	-0.002	-0.005	61.804	0.000	0.000	0.000	0.000	0.000	0.000
296	A	373	ILE	0	-0.048	-0.016	56.993	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	374	ILE	0	0.059	0.031	59.942	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	375	GLN	0	0.008	0.022	61.811	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	376	SER	0	-0.060	-0.043	57.256	0.000	0.000	0.000	0.000	0.000	0.000
300	A	377	LEU	0	0.033	0.014	55.885	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	378	VAL	0	0.045	0.024	57.906	0.000	0.000	0.000	0.000	0.000	0.000
302	A	379	TRP	0	0.005	0.005	56.784	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	380	VAL	0	-0.055	-0.017	53.163	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	381	LEU	0	0.028	0.020	55.250	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	382	GLN	0	-0.033	-0.003	57.139	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	383	SER	0	-0.068	-0.057	55.530	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	384	ALA	0	-0.046	-0.010	51.177	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	385	GLU	-1	-0.752	-0.893	46.634	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	386	PHE	0	0.031	0.010	48.128	0.001	0.001	0.000	0.000	0.000	0.000
310	A	387	GLU	-1	-0.841	-0.910	43.408	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	388	VAL	0	-0.035	-0.035	47.740	0.001	0.001	0.000	0.000	0.000	0.000
312	A	389	LYS	1	0.830	0.918	49.887	0.007	0.007	0.000	0.000	0.000	0.000
313	A	390	LYS	1	0.849	0.923	47.887	0.000	0.000	0.000	0.000	0.000	0.000
314	A	391	GLU	-1	-0.819	-0.911	47.865	0.004	0.004	0.000	0.000	0.000	0.000
315	A	392	ALA	0	-0.012	-0.019	51.898	0.001	0.001	0.000	0.000	0.000	0.000
316	A	393	ALA	0	0.008	0.008	54.948	0.000	0.000	0.000	0.000	0.000	0.000
317	A	394	TRP	0	0.009	0.009	53.758	0.001	0.001	0.000	0.000	0.000	0.000
318	A	395	GLY	0	-0.002	-0.002	55.918	0.001	0.001	0.000	0.000	0.000	0.000
319	A	396	ILE	0	-0.035	-0.014	57.397	0.000	0.000	0.000	0.000	0.000	0.000
320	A	397	SER	0	0.047	-0.010	59.495	0.000	0.000	0.000	0.000	0.000	0.000
321	A	398	ASN	0	-0.047	-0.009	56.424	0.000	0.000	0.000	0.000	0.000	0.000
322	A	399	ALA	0	0.045	0.024	60.713	0.000	0.000	0.000	0.000	0.000	0.000
323	A	400	THR	0	-0.092	-0.043	63.150	0.000	0.000	0.000	0.000	0.000	0.000
324	A	401	SER	0	0.053	0.015	63.243	0.000	0.000	0.000	0.000	0.000	0.000
325	A	402	GLY	0	0.002	0.024	65.040	0.000	0.000	0.000	0.000	0.000	0.000
326	A	403	GLY	0	0.029	0.016	66.076	0.000	0.000	0.000	0.000	0.000	0.000
327	A	404	THR	0	-0.068	-0.070	66.786	0.000	0.000	0.000	0.000	0.000	0.000
328	A	405	HIS	0	-0.019	-0.017	69.999	0.000	0.000	0.000	0.000	0.000	0.000
329	A	406	ASP	-1	-0.817	-0.910	73.494	0.002	0.002	0.000	0.000	0.000	0.000
330	A	407	GLN	0	-0.026	-0.018	68.140	0.000	0.000	0.000	0.000	0.000	0.000
331	A	408	ILE	0	0.060	0.019	68.384	0.000	0.000	0.000	0.000	0.000	0.000
332	A	409	LYS	1	0.832	0.924	69.928	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	410	PHE	0	-0.013	0.006	66.187	0.000	0.000	0.000	0.000	0.000	0.000
334	A	411	MET	0	-0.010	0.008	63.714	0.000	0.000	0.000	0.000	0.000	0.000
335	A	412	VAL	0	0.049	0.013	67.382	0.000	0.000	0.000	0.000	0.000	0.000
336	A	413	SER	0	-0.093	-0.052	69.850	0.000	0.000	0.000	0.000	0.000	0.000
337	A	414	GLN	0	-0.062	-0.031	65.559	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	415	GLY	0	0.021	0.008	66.014	0.000	0.000	0.000	0.000	0.000	0.000
339	A	416	CYS	0	-0.049	-0.028	64.238	0.000	0.000	0.000	0.000	0.000	0.000
340	A	417	ILE	0	0.063	0.039	64.762	0.000	0.000	0.000	0.000	0.000	0.000
341	A	418	LYS	1	0.824	0.888	66.076	0.003	0.003	0.000	0.000	0.000	0.000
342	A	419	PRO	0	-0.010	-0.015	60.936	0.000	0.000	0.000	0.000	0.000	0.000
343	A	420	LEU	0	-0.020	-0.004	61.168	0.000	0.000	0.000	0.000	0.000	0.000
344	A	421	CYS	0	-0.012	-0.001	62.710	0.000	0.000	0.000	0.000	0.000	0.000
345	A	422	ASP	-1	-0.867	-0.926	59.627	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	423	LEU	0	0.013	0.001	56.200	0.000	0.000	0.000	0.000	0.000	0.000
347	A	424	LEU	0	0.005	0.010	58.708	0.000	0.000	0.000	0.000	0.000	0.000
348	A	425	THR	0	-0.021	-0.021	59.582	0.000	0.000	0.000	0.000	0.000	0.000
349	A	426	CYS	0	-0.124	-0.015	54.046	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	427	PRO	0	0.030	-0.007	51.940	0.000	0.000	0.000	0.000	0.000	0.000
351	A	428	ASP	-1	-0.820	-0.911	50.651	0.000	0.000	0.000	0.000	0.000	0.000
352	A	429	LEU	0	0.088	0.028	52.805	0.000	0.000	0.000	0.000	0.000	0.000
353	A	430	LYS	1	0.921	0.986	50.453	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	431	VAL	0	0.012	-0.011	53.076	0.000	0.000	0.000	0.000	0.000	0.000
355	A	432	VAL	0	0.016	0.034	55.803	0.000	0.000	0.000	0.000	0.000	0.000
356	A	433	THR	0	0.016	-0.013	57.552	0.000	0.000	0.000	0.000	0.000	0.000
357	A	434	VAL	0	0.001	0.009	56.258	0.000	0.000	0.000	0.000	0.000	0.000
358	A	435	CYS	0	-0.041	-0.012	58.662	0.000	0.000	0.000	0.000	0.000	0.000
359	A	436	LEU	0	0.017	0.005	61.419	0.000	0.000	0.000	0.000	0.000	0.000
360	A	437	GLU	-1	-0.879	-0.944	61.859	0.004	0.004	0.000	0.000	0.000	0.000
361	A	438	ALA	0	-0.021	0.001	62.883	0.000	0.000	0.000	0.000	0.000	0.000
362	A	439	LEU	0	-0.020	-0.024	64.821	0.000	0.000	0.000	0.000	0.000	0.000
363	A	440	GLU	-1	-0.787	-0.864	67.374	0.002	0.002	0.000	0.000	0.000	0.000
364	A	441	ASN	0	-0.006	-0.009	65.690	0.000	0.000	0.000	0.000	0.000	0.000
365	A	442	ILE	0	-0.039	-0.031	66.979	0.000	0.000	0.000	0.000	0.000	0.000
366	A	443	LEU	0	-0.013	0.006	70.699	0.000	0.000	0.000	0.000	0.000	0.000
367	A	444	VAL	0	0.022	0.012	72.603	0.000	0.000	0.000	0.000	0.000	0.000
368	A	445	VAL	0	-0.026	-0.015	72.561	0.000	0.000	0.000	0.000	0.000	0.000
369	A	446	GLY	0	0.002	0.001	74.967	0.000	0.000	0.000	0.000	0.000	0.000
370	A	447	GLU	-1	-0.797	-0.881	76.859	0.001	0.001	0.000	0.000	0.000	0.000
371	A	448	ALA	0	-0.051	-0.019	77.781	0.000	0.000	0.000	0.000	0.000	0.000
372	A	449	GLU	-1	-0.785	-0.889	77.654	0.001	0.001	0.000	0.000	0.000	0.000
373	A	450	LYS	1	0.833	0.928	80.940	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	451	ASN	0	-0.106	-0.042	82.319	0.000	0.000	0.000	0.000	0.000	0.000
375	A	452	LEU	0	-0.033	-0.011	82.511	0.000	0.000	0.000	0.000	0.000	0.000
376	A	453	GLY	0	-0.044	-0.014	86.583	0.000	0.000	0.000	0.000	0.000	0.000
377	A	454	HIS	0	-0.048	-0.047	89.660	0.000	0.000	0.000	0.000	0.000	0.000
378	A	455	THR	0	-0.066	-0.056	87.585	0.000	0.000	0.000	0.000	0.000	0.000
379	A	456	GLY	0	-0.020	0.003	89.658	0.000	0.000	0.000	0.000	0.000	0.000
380	A	457	GLU	-1	-0.892	-0.921	84.561	0.000	0.000	0.000	0.000	0.000	0.000
381	A	458	ASP	-1	-0.871	-0.940	82.237	0.000	0.000	0.000	0.000	0.000	0.000
382	A	459	ASN	0	-0.038	-0.025	76.778	0.000	0.000	0.000	0.000	0.000	0.000
383	A	460	LEU	0	0.039	0.010	78.003	0.000	0.000	0.000	0.000	0.000	0.000
384	A	461	TYR	0	-0.050	-0.051	73.081	0.000	0.000	0.000	0.000	0.000	0.000
385	A	462	ALA	0	0.051	0.025	73.635	0.000	0.000	0.000	0.000	0.000	0.000
386	A	463	GLN	0	-0.024	-0.013	75.095	0.000	0.000	0.000	0.000	0.000	0.000
387	A	464	MET	0	-0.033	-0.022	72.117	0.000	0.000	0.000	0.000	0.000	0.000
388	A	465	ILE	0	0.008	-0.004	69.734	0.000	0.000	0.000	0.000	0.000	0.000
389	A	466	ASP	-1	-0.935	-0.965	71.263	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	467	GLU	-1	-0.845	-0.901	73.067	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	468	ALA	0	-0.064	-0.031	68.241	0.000	0.000	0.000	0.000	0.000	0.000
392	A	469	GLU	-1	-0.927	-0.954	68.126	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	470	GLY	0	0.017	0.004	67.850	0.000	0.000	0.000	0.000	0.000	0.000
394	A	471	LEU	0	0.022	0.025	68.886	0.000	0.000	0.000	0.000	0.000	0.000
395	A	472	GLU	-1	-0.823	-0.893	67.848	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	473	LYS	1	0.787	0.883	64.308	0.004	0.004	0.000	0.000	0.000	0.000
397	A	474	ILE	0	0.021	0.000	66.442	0.000	0.000	0.000	0.000	0.000	0.000
398	A	475	GLU	-1	-0.915	-0.964	68.166	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	476	ASN	0	-0.075	-0.055	65.752	0.000	0.000	0.000	0.000	0.000	0.000
400	A	477	LEU	0	-0.034	-0.007	62.431	0.000	0.000	0.000	0.000	0.000	0.000
401	A	478	GLN	0	-0.041	-0.020	65.648	0.001	0.001	0.000	0.000	0.000	0.000
402	A	479	SER	0	-0.077	-0.045	65.713	0.000	0.000	0.000	0.000	0.000	0.000
403	A	480	HIS	0	0.021	0.022	58.042	0.000	0.000	0.000	0.000	0.000	0.000
404	A	481	ASP	-1	-0.913	-0.953	58.818	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	482	ASN	0	-0.067	-0.040	56.926	0.001	0.001	0.000	0.000	0.000	0.000
406	A	483	ASN	0	0.011	-0.018	60.213	0.000	0.000	0.000	0.000	0.000	0.000
407	A	484	ASP	-1	-0.857	-0.897	60.563	0.004	0.004	0.000	0.000	0.000	0.000
408	A	485	ILE	0	0.012	-0.001	58.578	0.000	0.000	0.000	0.000	0.000	0.000
409	A	486	TYR	0	-0.026	0.006	62.784	0.000	0.000	0.000	0.000	0.000	0.000
410	A	487	ASP	-1	-0.925	-0.969	65.808	0.003	0.003	0.000	0.000	0.000	0.000
411	A	488	LYS	1	0.821	0.895	62.164	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	489	ALA	0	0.048	0.015	66.497	0.000	0.000	0.000	0.000	0.000	0.000
413	A	490	VAL	0	-0.004	-0.002	68.135	0.000	0.000	0.000	0.000	0.000	0.000
414	A	491	LYS	1	0.809	0.907	67.515	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	492	ILE	0	-0.010	0.021	67.806	0.000	0.000	0.000	0.000	0.000	0.000
416	A	493	LEU	0	-0.005	-0.002	71.517	0.000	0.000	0.000	0.000	0.000	0.000
417	A	494	GLU	-1	-0.938	-0.986	74.345	0.001	0.001	0.000	0.000	0.000	0.000
418	A	495	THR	0	-0.087	-0.063	74.432	0.000	0.000	0.000	0.000	0.000	0.000
419	A	496	PHE	0	-0.030	-0.018	72.947	0.000	0.000	0.000	0.000	0.000	0.000
420	A	497	TRP	0	-0.021	-0.007	72.493	0.000	0.000	0.000	0.000	0.000	0.000
421	A	498	THR	0	-0.084	-0.021	78.314	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:78:PRO)