FMO DATABASE

FMODB ID: N21YQ

Calculation Name: 3UE3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UE3

Chain ID: A

ChEMBL ID:

UniProt ID: C0VN42

Base Structure: X-ray

Registration Date: 2023-09-26

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	436
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7448372.141066
FMO2-HF: Nuclear repulsion	7282423.894992
FMO2-HF: Total energy	-165948.246074
FMO2-MP2: Total energy	-166430.085765

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:69:THR)

Summations of interaction energy for fragment #1(A:69: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.
-49.511	-45.846	25.635	-13.371	-15.928	0.003

Interaction energy analysis for fragmet #1(A:69:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.015

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	71	ARG	1	0.805	0.870	3.701	1.250	3.213	-0.007	-0.966	-0.988	0.002
4	A	72	LEU	0	-0.033	-0.016	5.867	0.357	0.357	0.000	0.000	0.000	0.000
5	A	73	GLU	-1	-0.799	-0.893	8.875	-1.090	-1.090	0.000	0.000	0.000	0.000
6	A	74	ALA	0	0.056	0.024	11.951	0.142	0.142	0.000	0.000	0.000	0.000
7	A	75	MET	0	-0.076	-0.035	14.616	0.040	0.040	0.000	0.000	0.000	0.000
8	A	76	ARG	1	0.807	0.885	17.978	0.629	0.629	0.000	0.000	0.000	0.000
9	A	77	GLY	0	0.054	0.066	20.345	0.028	0.028	0.000	0.000	0.000	0.000
10	A	78	VAL	0	-0.045	-0.030	23.340	0.002	0.002	0.000	0.000	0.000	0.000
11	A	79	ILE	0	0.010	0.017	26.763	0.015	0.015	0.000	0.000	0.000	0.000
12	A	80	SER	0	-0.008	-0.025	29.835	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	81	ASP	-1	-0.733	-0.844	33.103	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	82	ARG	1	0.808	0.881	36.232	0.148	0.148	0.000	0.000	0.000	0.000
15	A	83	HIS	0	-0.084	-0.055	38.754	0.007	0.007	0.000	0.000	0.000	0.000
16	A	84	GLY	0	0.032	0.023	35.087	0.003	0.003	0.000	0.000	0.000	0.000
17	A	85	VAL	0	-0.059	-0.020	34.610	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	86	PRO	0	0.008	0.005	31.473	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	87	LEU	0	-0.058	-0.043	32.249	0.009	0.009	0.000	0.000	0.000	0.000
20	A	88	ALA	0	-0.015	-0.016	28.276	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	89	ILE	0	-0.005	0.005	26.498	0.003	0.003	0.000	0.000	0.000	0.000
22	A	90	SER	0	0.011	-0.027	21.390	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	91	THR	0	0.001	0.015	22.559	0.003	0.003	0.000	0.000	0.000	0.000
24	A	92	PRO	0	0.004	-0.004	19.265	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	93	ILE	0	-0.030	-0.021	18.904	0.086	0.086	0.000	0.000	0.000	0.000
26	A	94	MET	0	0.011	0.004	13.901	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	95	LYS	1	0.835	0.914	12.965	1.730	1.730	0.000	0.000	0.000	0.000
28	A	96	ILE	0	-0.009	-0.018	14.039	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	186	VAL	0	0.025	0.012	13.670	0.016	0.016	0.000	0.000	0.000	0.000
30	A	187	TYR	0	-0.051	-0.052	8.977	0.117	0.117	0.000	0.000	0.000	0.000
31	A	188	THR	0	-0.025	0.000	10.988	0.181	0.181	0.000	0.000	0.000	0.000
32	A	189	GLU	-1	-0.775	-0.842	9.864	-2.334	-2.334	0.000	0.000	0.000	0.000
33	A	190	LYS	1	0.930	0.951	11.919	1.301	1.301	0.000	0.000	0.000	0.000
34	A	191	SER	0	0.001	0.015	13.235	-0.180	-0.180	0.000	0.000	0.000	0.000
35	A	192	TYR	0	0.009	-0.003	15.032	0.183	0.183	0.000	0.000	0.000	0.000
36	A	193	LYS	1	0.882	0.966	19.145	0.503	0.503	0.000	0.000	0.000	0.000
37	A	194	ARG	1	0.807	0.855	22.529	0.523	0.523	0.000	0.000	0.000	0.000
38	A	195	TYR	0	-0.023	-0.014	24.718	0.018	0.018	0.000	0.000	0.000	0.000
39	A	196	TYR	0	0.009	-0.025	27.221	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	197	PRO	0	0.010	0.003	30.938	0.016	0.016	0.000	0.000	0.000	0.000
41	A	198	GLN	0	0.007	0.014	34.045	0.023	0.023	0.000	0.000	0.000	0.000
42	A	199	PRO	0	0.037	0.034	35.238	0.006	0.006	0.000	0.000	0.000	0.000
43	A	200	GLN	0	0.042	0.034	36.531	0.009	0.009	0.000	0.000	0.000	0.000
44	A	201	PRO	0	-0.008	0.005	39.638	0.003	0.003	0.000	0.000	0.000	0.000
45	A	202	ASN	0	0.054	0.015	36.140	0.013	0.013	0.000	0.000	0.000	0.000
46	A	203	ALA	0	0.003	0.022	34.905	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	204	GLN	0	-0.052	-0.024	35.091	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	205	ILE	0	-0.003	0.005	35.875	0.001	0.001	0.000	0.000	0.000	0.000
49	A	206	ILE	0	0.043	0.010	30.875	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	207	GLY	0	-0.024	0.004	31.197	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	208	LEU	0	-0.026	-0.023	28.271	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	209	THR	0	0.000	-0.004	23.603	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	210	ASN	0	-0.060	-0.054	22.028	0.064	0.064	0.000	0.000	0.000	0.000
54	A	211	SER	0	-0.023	-0.032	20.435	0.008	0.008	0.000	0.000	0.000	0.000
55	A	212	GLU	-1	-0.844	-0.896	17.131	-0.751	-0.751	0.000	0.000	0.000	0.000
56	A	213	GLY	0	0.035	0.031	17.752	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	214	ARG	1	0.945	0.975	19.593	0.629	0.629	0.000	0.000	0.000	0.000
58	A	215	GLY	0	0.010	0.002	21.242	0.022	0.022	0.000	0.000	0.000	0.000
59	A	216	ILE	0	-0.085	-0.045	25.013	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	217	GLU	-1	-0.842	-0.925	27.445	-0.257	-0.257	0.000	0.000	0.000	0.000
61	A	218	GLY	0	-0.005	-0.009	30.243	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	219	LEU	0	0.001	-0.009	31.097	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	220	GLU	-1	-0.682	-0.777	26.232	-0.480	-0.480	0.000	0.000	0.000	0.000
64	A	221	MET	0	-0.044	-0.010	26.082	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	222	GLN	0	-0.031	-0.024	27.250	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	223	LEU	0	0.004	0.002	27.601	0.007	0.007	0.000	0.000	0.000	0.000
67	A	224	ASN	0	0.031	0.030	20.880	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	225	THR	0	-0.002	-0.020	20.818	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	226	ARG	1	0.830	0.894	21.340	0.269	0.269	0.000	0.000	0.000	0.000
70	A	227	LEU	0	-0.010	0.005	22.492	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	228	ALA	0	-0.034	-0.013	18.091	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	229	GLY	0	0.053	0.033	17.652	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	230	VAL	0	-0.046	-0.030	12.333	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	231	ASP	-1	-0.768	-0.863	9.279	-1.829	-1.829	0.000	0.000	0.000	0.000
75	A	232	GLY	0	0.068	0.050	8.710	0.183	0.183	0.000	0.000	0.000	0.000
76	A	233	GLU	-1	-0.903	-0.951	3.158	-3.327	-3.031	0.027	-0.063	-0.260	0.000
77	A	234	GLN	0	0.010	0.014	3.883	1.774	2.142	0.000	-0.113	-0.255	0.000
78	A	235	LYS	1	0.916	0.951	1.938	-46.953	-44.076	14.314	-9.165	-8.026	0.006
79	A	236	ILE	0	0.014	0.035	1.978	-2.079	-4.459	9.417	-2.224	-4.813	-0.003
80	A	246	LYS	1	0.808	0.878	6.587	-3.240	-3.240	0.000	0.000	0.000	0.000
81	A	247	VAL	0	-0.020	-0.025	8.296	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	248	SER	0	0.013	-0.042	8.274	0.177	0.177	0.000	0.000	0.000	0.000
83	A	249	GLU	-1	-0.864	-0.883	6.612	3.364	3.364	0.000	0.000	0.000	0.000
84	A	250	VAL	0	0.022	0.016	6.180	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	251	ILE	0	-0.088	-0.044	2.094	-0.708	-0.167	1.884	-0.840	-1.586	-0.002
86	A	252	LYS	1	0.782	0.875	6.482	1.950	1.950	0.000	0.000	0.000	0.000
87	A	253	GLU	-1	-0.857	-0.933	8.765	-0.874	-0.874	0.000	0.000	0.000	0.000
88	A	254	VAL	0	-0.050	-0.023	10.603	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	255	GLU	-1	-0.930	-0.955	12.614	-0.431	-0.431	0.000	0.000	0.000	0.000
90	A	256	SER	0	-0.024	-0.033	15.844	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	257	GLY	0	-0.001	0.019	18.022	0.048	0.048	0.000	0.000	0.000	0.000
92	A	258	GLU	-1	-0.797	-0.874	20.549	-0.279	-0.279	0.000	0.000	0.000	0.000
93	A	259	ASN	0	-0.008	-0.009	24.116	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	260	ILE	0	-0.012	-0.003	26.772	0.024	0.024	0.000	0.000	0.000	0.000
95	A	261	THR	0	-0.042	-0.012	29.864	0.002	0.002	0.000	0.000	0.000	0.000
96	A	262	LEU	0	0.015	-0.015	32.939	0.008	0.008	0.000	0.000	0.000	0.000
97	A	263	SER	0	-0.012	-0.023	35.810	0.005	0.005	0.000	0.000	0.000	0.000
98	A	264	ILE	0	-0.035	-0.006	38.486	0.010	0.010	0.000	0.000	0.000	0.000
99	A	265	ASP	-1	-0.743	-0.835	39.871	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	266	SER	0	-0.035	-0.061	39.073	0.003	0.003	0.000	0.000	0.000	0.000
101	A	267	ARG	1	0.816	0.877	41.070	0.141	0.141	0.000	0.000	0.000	0.000
102	A	268	LEU	0	0.013	0.006	44.577	0.004	0.004	0.000	0.000	0.000	0.000
103	A	269	GLN	0	0.042	0.017	39.818	0.013	0.013	0.000	0.000	0.000	0.000
104	A	270	TYR	0	-0.033	-0.011	43.271	0.002	0.002	0.000	0.000	0.000	0.000
105	A	271	ILE	0	-0.001	-0.001	44.641	0.002	0.002	0.000	0.000	0.000	0.000
106	A	272	MET	0	0.002	0.016	46.320	0.002	0.002	0.000	0.000	0.000	0.000
107	A	273	TYR	0	0.014	-0.016	43.756	0.003	0.003	0.000	0.000	0.000	0.000
108	A	274	ARG	1	0.739	0.844	46.355	0.130	0.130	0.000	0.000	0.000	0.000
109	A	275	GLU	-1	-0.749	-0.859	48.893	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	276	LEU	0	-0.026	-0.010	47.404	0.005	0.005	0.000	0.000	0.000	0.000
111	A	277	THR	0	-0.009	-0.017	47.674	0.000	0.000	0.000	0.000	0.000	0.000
112	A	278	ALA	0	-0.031	-0.006	50.051	0.003	0.003	0.000	0.000	0.000	0.000
113	A	279	ALA	0	-0.013	-0.011	53.602	0.004	0.004	0.000	0.000	0.000	0.000
114	A	280	GLY	0	0.038	0.010	52.162	0.004	0.004	0.000	0.000	0.000	0.000
115	A	281	VAL	0	0.002	0.001	52.155	0.003	0.003	0.000	0.000	0.000	0.000
116	A	282	ALA	0	-0.038	-0.016	54.705	0.004	0.004	0.000	0.000	0.000	0.000
117	A	283	ASN	0	-0.098	-0.065	57.076	0.009	0.009	0.000	0.000	0.000	0.000
118	A	284	ASN	0	-0.013	-0.011	56.228	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	285	ALA	0	-0.001	0.024	53.785	0.000	0.000	0.000	0.000	0.000	0.000
120	A	286	ARG	1	0.771	0.851	46.934	0.145	0.145	0.000	0.000	0.000	0.000
121	A	287	SER	0	-0.048	-0.051	48.452	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	288	ALA	0	0.017	0.014	49.212	0.008	0.008	0.000	0.000	0.000	0.000
123	A	289	THR	0	-0.006	0.006	46.351	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	290	ALA	0	-0.009	0.004	47.496	0.008	0.008	0.000	0.000	0.000	0.000
125	A	291	ILE	0	0.028	0.002	44.777	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	292	ALA	0	-0.006	0.000	46.878	0.008	0.008	0.000	0.000	0.000	0.000
127	A	293	VAL	0	0.013	0.000	46.623	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	294	ASP	-1	-0.741	-0.830	47.374	-0.106	-0.106	0.000	0.000	0.000	0.000
129	A	295	VAL	0	-0.038	-0.032	48.987	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	296	LYS	1	0.852	0.925	51.136	0.089	0.089	0.000	0.000	0.000	0.000
131	A	297	THR	0	-0.016	-0.004	45.862	0.001	0.001	0.000	0.000	0.000	0.000
132	A	298	GLY	0	0.070	0.044	46.052	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	299	GLU	-1	-0.795	-0.877	41.505	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	300	ILE	0	-0.017	-0.011	41.644	0.006	0.006	0.000	0.000	0.000	0.000
135	A	301	LEU	0	0.033	0.034	42.250	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	302	ALA	0	-0.003	0.000	43.337	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	303	MET	0	-0.021	-0.011	41.803	0.005	0.005	0.000	0.000	0.000	0.000
138	A	304	THR	0	-0.006	-0.001	41.878	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	305	SER	0	0.011	-0.021	43.421	0.010	0.010	0.000	0.000	0.000	0.000
140	A	306	TRP	0	0.030	0.072	44.047	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	307	PRO	0	0.030	-0.009	44.695	0.005	0.005	0.000	0.000	0.000	0.000
142	A	308	SER	0	-0.003	-0.009	40.219	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	309	TYR	0	-0.014	-0.011	33.437	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	310	ASN	0	0.019	-0.018	35.447	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	311	PRO	0	0.013	0.014	31.280	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	312	ASN	0	-0.062	-0.035	30.548	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	313	ASP	-1	-0.858	-0.899	30.709	-0.308	-0.308	0.000	0.000	0.000	0.000
148	A	314	LYS	1	0.895	0.931	26.671	0.449	0.449	0.000	0.000	0.000	0.000
149	A	315	GLY	0	0.032	0.027	31.437	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	316	GLY	0	-0.014	-0.009	34.635	0.009	0.009	0.000	0.000	0.000	0.000
151	A	317	LEU	0	-0.006	0.003	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	318	SER	0	0.050	0.010	37.332	0.011	0.011	0.000	0.000	0.000	0.000
153	A	319	ASN	0	0.076	0.018	36.365	0.016	0.016	0.000	0.000	0.000	0.000
154	A	320	LYS	1	0.874	0.932	38.338	0.168	0.168	0.000	0.000	0.000	0.000
155	A	321	ASP	-1	-0.785	-0.889	41.772	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	322	ALA	0	-0.002	0.020	39.914	0.003	0.003	0.000	0.000	0.000	0.000
157	A	323	MET	0	0.039	0.022	33.096	0.003	0.003	0.000	0.000	0.000	0.000
158	A	324	ARG	1	0.864	0.956	36.259	0.170	0.170	0.000	0.000	0.000	0.000
159	A	325	ASN	0	0.059	0.022	38.761	0.018	0.018	0.000	0.000	0.000	0.000
160	A	326	ARG	1	0.836	0.887	40.544	0.180	0.180	0.000	0.000	0.000	0.000
161	A	327	GLY	0	0.019	0.009	44.086	0.007	0.007	0.000	0.000	0.000	0.000
162	A	328	ALA	0	0.015	0.012	41.155	0.006	0.006	0.000	0.000	0.000	0.000
163	A	329	ILE	0	-0.004	-0.002	40.391	0.004	0.004	0.000	0.000	0.000	0.000
164	A	330	ASP	-1	-0.831	-0.891	43.771	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	331	MET	0	-0.018	0.013	47.173	0.001	0.001	0.000	0.000	0.000	0.000
166	A	332	PHE	0	-0.026	-0.027	50.193	0.000	0.000	0.000	0.000	0.000	0.000
167	A	333	GLU	-1	-0.797	-0.889	54.005	-0.095	-0.095	0.000	0.000	0.000	0.000
168	A	334	PRO	0	-0.009	0.008	56.261	0.000	0.000	0.000	0.000	0.000	0.000
169	A	335	GLY	0	0.030	0.027	57.723	0.001	0.001	0.000	0.000	0.000	0.000
170	A	336	SER	0	0.001	-0.033	61.529	0.001	0.001	0.000	0.000	0.000	0.000
171	A	337	THR	0	-0.039	-0.006	58.025	0.001	0.001	0.000	0.000	0.000	0.000
172	A	338	MET	0	0.076	0.050	56.851	0.000	0.000	0.000	0.000	0.000	0.000
173	A	339	LYS	1	0.735	0.872	61.055	0.075	0.075	0.000	0.000	0.000	0.000
174	A	340	PRO	0	0.030	0.003	61.626	0.003	0.003	0.000	0.000	0.000	0.000
175	A	341	PHE	0	0.034	0.022	56.786	0.001	0.001	0.000	0.000	0.000	0.000
176	A	342	THR	0	-0.043	-0.034	62.103	0.001	0.001	0.000	0.000	0.000	0.000
177	A	343	VAL	0	-0.012	-0.010	65.163	0.002	0.002	0.000	0.000	0.000	0.000
178	A	344	ALA	0	0.020	0.014	63.135	0.002	0.002	0.000	0.000	0.000	0.000
179	A	345	ALA	0	0.011	0.007	63.839	0.002	0.002	0.000	0.000	0.000	0.000
180	A	346	ALA	0	-0.006	-0.008	65.475	0.002	0.002	0.000	0.000	0.000	0.000
181	A	347	LEU	0	-0.042	-0.003	67.627	0.002	0.002	0.000	0.000	0.000	0.000
182	A	348	GLU	-1	-0.753	-0.850	63.406	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	349	SER	0	-0.059	-0.032	67.676	0.002	0.002	0.000	0.000	0.000	0.000
184	A	350	GLY	0	0.011	0.008	70.163	0.002	0.002	0.000	0.000	0.000	0.000
185	A	351	GLN	0	-0.070	-0.047	72.910	0.001	0.001	0.000	0.000	0.000	0.000
186	A	352	TYR	0	-0.056	-0.050	72.654	0.001	0.001	0.000	0.000	0.000	0.000
187	A	353	THR	0	0.061	0.026	73.441	0.000	0.000	0.000	0.000	0.000	0.000
188	A	354	PRO	0	0.042	0.012	71.278	0.000	0.000	0.000	0.000	0.000	0.000
189	A	355	ASN	0	0.020	-0.010	73.511	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	356	SER	0	0.013	0.013	76.069	0.001	0.001	0.000	0.000	0.000	0.000
191	A	357	ILE	0	-0.020	-0.011	76.997	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	358	VAL	0	0.036	0.026	75.408	0.001	0.001	0.000	0.000	0.000	0.000
193	A	359	ASN	0	0.042	0.012	78.736	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	360	THR	0	-0.028	-0.037	76.225	0.000	0.000	0.000	0.000	0.000	0.000
195	A	361	ALA	0	0.010	0.026	78.897	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	362	PRO	0	-0.036	-0.021	81.577	0.000	0.000	0.000	0.000	0.000	0.000
197	A	363	GLY	0	0.048	0.013	78.632	0.000	0.000	0.000	0.000	0.000	0.000
198	A	364	THR	0	-0.057	-0.039	77.108	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	365	MET	0	0.018	0.012	75.020	0.001	0.001	0.000	0.000	0.000	0.000
200	A	366	ARG	1	0.856	0.941	75.709	0.050	0.050	0.000	0.000	0.000	0.000
201	A	367	LEU	0	-0.010	-0.002	70.859	0.001	0.001	0.000	0.000	0.000	0.000
202	A	368	GLY	0	0.066	0.030	73.349	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	369	TRP	0	0.050	0.006	74.158	0.002	0.002	0.000	0.000	0.000	0.000
204	A	370	HIS	0	0.042	0.048	68.429	0.001	0.001	0.000	0.000	0.000	0.000
205	A	371	THR	0	-0.013	-0.019	72.927	0.003	0.003	0.000	0.000	0.000	0.000
206	A	372	ILE	0	-0.034	0.005	70.756	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	373	ARG	1	0.932	0.945	72.731	0.064	0.064	0.000	0.000	0.000	0.000
208	A	374	ASP	-1	-0.695	-0.796	72.637	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	375	THR	0	-0.038	-0.024	72.615	0.000	0.000	0.000	0.000	0.000	0.000
210	A	376	HIS	0	0.028	0.009	74.528	0.001	0.001	0.000	0.000	0.000	0.000
211	A	377	ASN	0	0.035	0.003	77.913	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	378	TYR	0	-0.030	-0.031	72.657	0.001	0.001	0.000	0.000	0.000	0.000
213	A	379	GLY	0	0.046	0.047	79.179	0.001	0.001	0.000	0.000	0.000	0.000
214	A	380	ALA	0	-0.009	0.010	80.206	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	381	LEU	0	-0.033	-0.004	74.812	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	382	THR	0	0.059	0.040	76.155	0.000	0.000	0.000	0.000	0.000	0.000
217	A	383	LEU	0	0.042	0.018	71.079	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	384	THR	0	0.011	-0.004	71.162	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	385	GLY	0	0.010	0.008	71.540	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	386	ILE	0	-0.017	-0.009	69.677	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	387	ILE	0	0.035	0.024	66.254	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	388	VAL	0	0.026	0.017	68.434	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	389	LYS	1	0.883	0.925	70.437	0.057	0.057	0.000	0.000	0.000	0.000
224	A	390	SER	0	0.003	0.012	67.429	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	391	SER	0	-0.042	-0.015	69.238	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	392	ASN	0	0.007	-0.008	68.402	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	393	VAL	0	-0.014	-0.004	70.535	0.000	0.000	0.000	0.000	0.000	0.000
228	A	394	GLY	0	0.031	0.011	73.903	0.001	0.001	0.000	0.000	0.000	0.000
229	A	395	SER	0	0.001	-0.013	68.285	0.000	0.000	0.000	0.000	0.000	0.000
230	A	396	ALA	0	-0.001	-0.006	70.308	0.000	0.000	0.000	0.000	0.000	0.000
231	A	397	LYS	1	0.847	0.902	71.424	0.053	0.053	0.000	0.000	0.000	0.000
232	A	398	LEU	0	0.017	0.032	70.559	0.001	0.001	0.000	0.000	0.000	0.000
233	A	399	ALA	0	0.028	0.026	68.613	0.001	0.001	0.000	0.000	0.000	0.000
234	A	400	LEU	0	-0.075	-0.042	70.233	0.000	0.000	0.000	0.000	0.000	0.000
235	A	401	SER	0	-0.053	-0.013	73.237	0.002	0.002	0.000	0.000	0.000	0.000
236	A	402	LEU	0	0.011	0.025	68.541	0.001	0.001	0.000	0.000	0.000	0.000
237	A	403	PRO	0	0.057	0.026	68.551	0.000	0.000	0.000	0.000	0.000	0.000
238	A	404	LYS	1	0.802	0.911	65.948	0.062	0.062	0.000	0.000	0.000	0.000
239	A	405	GLU	-1	-0.881	-0.969	64.130	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	406	ALA	0	-0.017	0.004	63.412	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	407	LEU	0	0.011	0.009	63.103	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	408	PRO	0	0.003	-0.004	59.940	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	409	SER	0	-0.010	0.004	58.655	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	410	PHE	0	0.020	0.013	58.594	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	411	PHE	0	-0.013	-0.031	57.536	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	412	ARG	1	0.964	0.987	51.438	0.086	0.086	0.000	0.000	0.000	0.000
247	A	413	ARG	1	0.710	0.808	53.789	0.069	0.069	0.000	0.000	0.000	0.000
248	A	414	ALA	0	-0.001	0.004	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	415	GLY	0	0.047	0.031	51.336	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	416	PHE	0	-0.044	-0.020	50.814	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	417	GLY	0	0.019	0.001	51.762	0.004	0.004	0.000	0.000	0.000	0.000
252	A	418	GLN	0	-0.070	-0.037	47.275	0.001	0.001	0.000	0.000	0.000	0.000
253	A	419	SER	0	0.021	0.030	42.755	0.002	0.002	0.000	0.000	0.000	0.000
254	A	420	SER	0	-0.004	-0.024	43.370	0.002	0.002	0.000	0.000	0.000	0.000
255	A	421	ASP	-1	-0.784	-0.872	41.981	-0.135	-0.135	0.000	0.000	0.000	0.000
256	A	422	VAL	0	-0.033	-0.002	38.497	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	423	LYS	1	0.833	0.908	37.459	0.141	0.141	0.000	0.000	0.000	0.000
258	A	424	PHE	0	0.016	0.012	36.099	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	425	PRO	0	-0.002	-0.015	33.188	0.009	0.009	0.000	0.000	0.000	0.000
260	A	426	GLY	0	0.007	0.007	35.751	0.001	0.001	0.000	0.000	0.000	0.000
261	A	427	GLU	-1	-0.843	-0.893	38.766	-0.157	-0.157	0.000	0.000	0.000	0.000
262	A	428	SER	0	0.001	-0.003	41.436	0.007	0.007	0.000	0.000	0.000	0.000
263	A	429	ALA	0	0.014	-0.004	44.884	0.001	0.001	0.000	0.000	0.000	0.000
264	A	430	GLY	0	0.005	0.016	47.231	0.006	0.006	0.000	0.000	0.000	0.000
265	A	431	LEU	0	-0.056	-0.033	50.279	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	432	LEU	0	0.008	0.001	53.095	0.002	0.002	0.000	0.000	0.000	0.000
267	A	433	TYR	0	-0.005	0.006	55.170	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	434	SER	0	0.001	-0.033	58.136	0.000	0.000	0.000	0.000	0.000	0.000
269	A	435	ALA	0	0.024	-0.002	60.014	0.001	0.001	0.000	0.000	0.000	0.000
270	A	436	ASP	-1	-0.771	-0.853	60.755	-0.069	-0.069	0.000	0.000	0.000	0.000
271	A	437	LYN	0	0.009	0.017	56.819	0.000	0.000	0.000	0.000	0.000	0.000
272	A	438	LEU	0	0.009	-0.006	62.848	0.000	0.000	0.000	0.000	0.000	0.000
273	A	439	ASN	0	0.022	0.024	66.245	0.000	0.000	0.000	0.000	0.000	0.000
274	A	440	SER	0	0.079	0.029	68.046	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	441	SER	0	-0.041	-0.034	69.989	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	442	GLN	0	0.057	0.039	63.772	0.000	0.000	0.000	0.000	0.000	0.000
277	A	443	LEU	0	0.081	0.046	64.672	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	444	GLY	0	0.031	0.011	66.626	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	445	THR	0	-0.085	-0.069	64.938	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	446	MET	0	-0.037	-0.004	60.361	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	447	ALA	0	0.036	0.035	63.262	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	448	TYR	0	-0.019	-0.017	65.518	0.000	0.000	0.000	0.000	0.000	0.000
283	A	449	GLY	0	0.011	0.009	61.372	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	450	TYR	0	-0.062	-0.068	60.414	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	451	GLY	0	-0.010	0.007	60.999	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	452	LEU	0	-0.014	-0.006	57.028	0.001	0.001	0.000	0.000	0.000	0.000
287	A	453	ASN	0	-0.051	-0.048	52.970	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	454	ALA	0	0.023	0.025	52.098	0.000	0.000	0.000	0.000	0.000	0.000
289	A	455	THR	0	0.067	0.024	46.709	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	456	ILE	0	0.002	-0.014	47.911	0.004	0.004	0.000	0.000	0.000	0.000
291	A	457	LEU	0	0.031	0.023	42.804	0.003	0.003	0.000	0.000	0.000	0.000
292	A	458	GLN	0	0.007	-0.011	47.288	0.005	0.005	0.000	0.000	0.000	0.000
293	A	459	LEU	0	-0.003	-0.010	49.992	0.005	0.005	0.000	0.000	0.000	0.000
294	A	460	ALA	0	-0.008	-0.007	48.911	0.004	0.004	0.000	0.000	0.000	0.000
295	A	461	GLN	0	-0.008	-0.018	47.159	0.000	0.000	0.000	0.000	0.000	0.000
296	A	462	GLY	0	0.050	0.031	50.661	0.004	0.004	0.000	0.000	0.000	0.000
297	A	463	TYR	0	-0.063	-0.083	54.258	0.005	0.005	0.000	0.000	0.000	0.000
298	A	464	ALA	0	0.005	-0.004	51.700	0.003	0.003	0.000	0.000	0.000	0.000
299	A	465	MET	0	-0.015	0.022	53.656	0.004	0.004	0.000	0.000	0.000	0.000
300	A	466	LEU	0	-0.023	-0.027	55.181	0.004	0.004	0.000	0.000	0.000	0.000
301	A	467	ALA	0	-0.065	-0.029	55.782	0.003	0.003	0.000	0.000	0.000	0.000
302	A	468	ASN	0	-0.006	-0.007	53.393	0.002	0.002	0.000	0.000	0.000	0.000
303	A	469	HIS	0	-0.013	-0.018	56.674	0.000	0.000	0.000	0.000	0.000	0.000
304	A	470	GLY	0	0.036	0.002	58.519	0.002	0.002	0.000	0.000	0.000	0.000
305	A	471	VAL	0	-0.016	0.000	52.668	0.000	0.000	0.000	0.000	0.000	0.000
306	A	472	GLU	-1	-0.793	-0.864	49.114	-0.114	-0.114	0.000	0.000	0.000	0.000
307	A	473	MET	0	-0.011	0.019	47.843	0.001	0.001	0.000	0.000	0.000	0.000
308	A	474	PRO	0	-0.017	-0.011	44.268	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	475	LEU	0	-0.001	0.007	43.858	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	476	SER	0	0.002	-0.003	39.217	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	477	LEU	0	0.010	-0.012	36.937	0.002	0.002	0.000	0.000	0.000	0.000
312	A	478	HIS	0	-0.019	-0.001	31.714	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	479	LYS	1	0.922	0.963	36.340	0.186	0.186	0.000	0.000	0.000	0.000
314	A	480	LEU	0	-0.041	-0.010	37.565	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	481	ASP	-1	-0.907	-0.949	36.662	-0.161	-0.161	0.000	0.000	0.000	0.000
316	A	482	GLN	0	-0.062	-0.037	38.425	0.013	0.013	0.000	0.000	0.000	0.000
317	A	483	VAL	0	-0.016	-0.007	41.860	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	484	PRO	0	-0.020	-0.009	44.083	0.004	0.004	0.000	0.000	0.000	0.000
319	A	485	GLU	-1	-0.861	-0.921	46.339	-0.095	-0.095	0.000	0.000	0.000	0.000
320	A	486	GLY	0	-0.014	-0.011	48.927	0.002	0.002	0.000	0.000	0.000	0.000
321	A	487	ARG	1	0.724	0.781	45.769	0.118	0.118	0.000	0.000	0.000	0.000
322	A	488	GLN	0	-0.023	-0.013	52.177	0.000	0.000	0.000	0.000	0.000	0.000
323	A	489	VAL	0	-0.023	0.003	54.020	0.003	0.003	0.000	0.000	0.000	0.000
324	A	490	LEU	0	0.005	-0.005	56.821	0.002	0.002	0.000	0.000	0.000	0.000
325	A	491	ASP	-1	-0.792	-0.890	60.289	-0.060	-0.060	0.000	0.000	0.000	0.000
326	A	492	PRO	0	0.031	0.013	61.140	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	493	LYS	1	0.962	0.993	62.914	0.055	0.055	0.000	0.000	0.000	0.000
328	A	494	ILE	0	-0.019	-0.003	64.710	0.000	0.000	0.000	0.000	0.000	0.000
329	A	495	ALA	0	0.005	0.005	60.868	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	496	ASP	-1	-0.822	-0.907	62.885	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	497	GLN	0	-0.027	-0.026	64.820	0.000	0.000	0.000	0.000	0.000	0.000
332	A	498	VAL	0	0.002	-0.008	63.397	0.000	0.000	0.000	0.000	0.000	0.000
333	A	499	LEU	0	0.002	0.015	60.858	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	500	MET	0	-0.008	-0.007	63.748	0.000	0.000	0.000	0.000	0.000	0.000
335	A	501	MET	0	-0.081	-0.030	67.229	0.001	0.001	0.000	0.000	0.000	0.000
336	A	502	LEU	0	0.006	0.002	60.888	0.000	0.000	0.000	0.000	0.000	0.000
337	A	503	GLU	-1	-0.772	-0.843	65.003	-0.069	-0.069	0.000	0.000	0.000	0.000
338	A	504	GLN	0	-0.003	0.004	66.412	0.001	0.001	0.000	0.000	0.000	0.000
339	A	505	VAL	0	-0.049	-0.020	65.843	0.001	0.001	0.000	0.000	0.000	0.000
340	A	506	THR	0	-0.052	-0.031	64.426	0.000	0.000	0.000	0.000	0.000	0.000
341	A	507	LEU	0	0.055	0.039	67.534	0.000	0.000	0.000	0.000	0.000	0.000
342	A	508	PRO	0	0.022	-0.014	71.115	0.000	0.000	0.000	0.000	0.000	0.000
343	A	509	GLY	0	0.003	0.013	73.593	0.002	0.002	0.000	0.000	0.000	0.000
344	A	510	GLY	0	0.020	0.028	70.753	0.001	0.001	0.000	0.000	0.000	0.000
345	A	511	THR	0	-0.081	-0.050	68.292	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	512	ALA	0	0.043	0.013	64.416	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	513	LYS	1	0.911	0.970	65.792	0.066	0.066	0.000	0.000	0.000	0.000
348	A	514	GLN	0	-0.021	-0.020	64.510	0.001	0.001	0.000	0.000	0.000	0.000
349	A	515	ALA	0	-0.003	0.002	61.627	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	516	VAL	0	-0.022	-0.003	62.368	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	517	ILE	0	0.011	0.021	58.971	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	518	PRO	0	0.003	0.004	63.128	0.003	0.003	0.000	0.000	0.000	0.000
353	A	519	GLY	0	0.052	0.020	63.491	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	520	TYR	0	-0.009	-0.030	58.021	0.000	0.000	0.000	0.000	0.000	0.000
355	A	521	ARG	1	0.787	0.871	63.068	0.068	0.068	0.000	0.000	0.000	0.000
356	A	522	VAL	0	0.000	-0.011	60.596	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	523	GLY	0	0.052	0.024	61.483	0.003	0.003	0.000	0.000	0.000	0.000
358	A	524	GLY	0	-0.021	-0.020	60.648	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	525	LYS	1	0.794	0.907	60.660	0.082	0.082	0.000	0.000	0.000	0.000
360	A	526	THR	0	0.025	0.020	60.554	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	527	GLY	0	0.024	0.004	60.793	0.003	0.003	0.000	0.000	0.000	0.000
362	A	528	THR	0	-0.070	-0.051	60.131	0.000	0.000	0.000	0.000	0.000	0.000
363	A	529	ALA	0	0.063	0.080	56.952	0.003	0.003	0.000	0.000	0.000	0.000
364	A	530	HIS	1	0.843	0.918	58.487	0.084	0.084	0.000	0.000	0.000	0.000
365	A	531	LYS	1	0.943	0.954	53.848	0.118	0.118	0.000	0.000	0.000	0.000
366	A	532	LEU	0	0.061	0.011	58.331	0.003	0.003	0.000	0.000	0.000	0.000
367	A	533	ARG	1	0.854	0.925	60.547	0.082	0.082	0.000	0.000	0.000	0.000
368	A	534	ALA	0	0.036	0.023	59.891	0.002	0.002	0.000	0.000	0.000	0.000
369	A	535	ASP	-1	-0.767	-0.854	61.449	-0.077	-0.077	0.000	0.000	0.000	0.000
370	A	536	ARG	1	0.896	0.929	63.078	0.085	0.085	0.000	0.000	0.000	0.000
371	A	537	LYS	1	0.888	0.956	65.984	0.075	0.075	0.000	0.000	0.000	0.000
372	A	538	GLY	0	0.006	0.008	68.281	0.000	0.000	0.000	0.000	0.000	0.000
373	A	539	TYR	0	-0.023	-0.030	61.452	0.000	0.000	0.000	0.000	0.000	0.000
374	A	540	SER	0	-0.029	-0.009	61.056	0.002	0.002	0.000	0.000	0.000	0.000
375	A	541	ASN	0	0.026	0.014	63.531	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	542	SER	0	0.047	0.037	61.525	0.000	0.000	0.000	0.000	0.000	0.000
377	A	543	GLU	-1	-0.822	-0.877	55.848	-0.117	-0.117	0.000	0.000	0.000	0.000
378	A	544	TYR	0	-0.030	-0.028	58.566	0.003	0.003	0.000	0.000	0.000	0.000
379	A	545	ARG	1	0.861	0.928	50.007	0.128	0.128	0.000	0.000	0.000	0.000
380	A	546	ALA	0	-0.009	0.004	56.753	0.005	0.005	0.000	0.000	0.000	0.000
381	A	547	LEU	0	-0.021	-0.014	55.166	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	548	PHE	0	0.015	-0.005	56.500	0.006	0.006	0.000	0.000	0.000	0.000
383	A	549	ALA	0	0.031	0.029	55.864	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	550	GLY	0	0.015	-0.006	56.144	0.005	0.005	0.000	0.000	0.000	0.000
385	A	551	VAL	0	0.012	0.007	55.998	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	552	ALA	0	0.005	0.015	56.897	0.003	0.003	0.000	0.000	0.000	0.000
387	A	553	PRO	0	0.037	0.021	56.683	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	554	VAL	0	-0.033	-0.023	60.053	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	555	SER	0	-0.091	-0.074	62.716	0.001	0.001	0.000	0.000	0.000	0.000
390	A	556	ASP	-1	-0.793	-0.896	57.648	-0.081	-0.081	0.000	0.000	0.000	0.000
391	A	557	PRO	0	-0.041	0.002	57.073	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	558	ARG	1	0.798	0.857	50.152	0.103	0.103	0.000	0.000	0.000	0.000
393	A	559	LEU	0	0.001	0.001	49.953	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	560	ALA	0	0.030	0.032	52.085	0.005	0.005	0.000	0.000	0.000	0.000
395	A	561	MET	0	-0.080	-0.038	50.866	-0.007	-0.007	0.000	0.000	0.000	0.000
396	A	562	ILE	0	-0.033	-0.003	51.128	0.006	0.006	0.000	0.000	0.000	0.000
397	A	563	VAL	0	0.009	-0.001	51.423	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	564	VAL	0	-0.029	-0.015	51.587	0.006	0.006	0.000	0.000	0.000	0.000
399	A	565	VAL	0	0.019	0.008	52.383	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	566	GLU	-1	-0.864	-0.901	50.776	-0.131	-0.131	0.000	0.000	0.000	0.000
401	A	567	ASN	0	-0.006	-0.034	54.370	0.000	0.000	0.000	0.000	0.000	0.000
402	A	568	PRO	0	-0.005	0.017	57.213	0.000	0.000	0.000	0.000	0.000	0.000
403	A	569	GLN	0	-0.023	-0.013	58.774	0.003	0.003	0.000	0.000	0.000	0.000
404	A	570	GLY	0	0.079	0.048	61.657	0.001	0.001	0.000	0.000	0.000	0.000
405	A	571	ARG	1	0.901	0.942	62.762	0.089	0.089	0.000	0.000	0.000	0.000
406	A	572	TYR	0	-0.012	0.000	64.219	0.003	0.003	0.000	0.000	0.000	0.000
407	A	573	TYR	0	-0.002	-0.011	64.376	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	574	GLY	0	0.010	0.003	62.733	0.002	0.002	0.000	0.000	0.000	0.000
409	A	575	GLY	0	0.020	-0.011	60.758	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	576	LEU	0	-0.038	-0.012	61.208	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	577	VAL	0	0.008	0.003	58.527	0.000	0.000	0.000	0.000	0.000	0.000
412	A	578	ALA	0	0.016	0.010	56.896	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	579	ALA	0	-0.017	0.007	57.887	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	580	PRO	0	0.038	0.007	59.903	0.000	0.000	0.000	0.000	0.000	0.000
415	A	581	VAL	0	-0.012	0.004	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	582	PHE	0	0.009	-0.001	55.388	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	583	ALA	0	0.033	0.013	56.357	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	584	LYS	1	0.864	0.920	56.100	0.112	0.112	0.000	0.000	0.000	0.000
419	A	585	ILE	0	0.029	0.020	50.724	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	586	MET	0	0.020	0.037	52.985	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	587	GLN	0	0.008	0.004	55.039	0.000	0.000	0.000	0.000	0.000	0.000
422	A	588	GLU	-1	-0.814	-0.884	52.764	-0.118	-0.118	0.000	0.000	0.000	0.000
423	A	589	SER	0	-0.009	-0.022	50.788	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	590	LEU	0	-0.008	-0.002	51.792	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	591	ARG	1	0.871	0.935	54.417	0.095	0.095	0.000	0.000	0.000	0.000
426	A	592	LEU	0	-0.016	0.002	47.913	0.001	0.001	0.000	0.000	0.000	0.000
427	A	593	LEU	0	-0.032	-0.018	47.632	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	594	ASN	0	-0.021	0.002	50.950	0.004	0.004	0.000	0.000	0.000	0.000
429	A	595	VAL	0	0.043	0.032	53.866	0.004	0.004	0.000	0.000	0.000	0.000
430	A	596	PRO	0	0.008	0.016	56.169	0.000	0.000	0.000	0.000	0.000	0.000
431	A	597	LEU	0	-0.016	-0.011	59.860	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	598	ASP	-1	-0.717	-0.836	62.675	-0.074	-0.074	0.000	0.000	0.000	0.000
433	A	599	LYS	1	0.786	0.887	64.863	0.076	0.076	0.000	0.000	0.000	0.000
434	A	600	PRO	0	0.003	-0.003	67.515	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	601	LEU	0	-0.038	-0.019	66.231	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	602	ASP	-1	-0.941	-0.955	70.353	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:THR)