FMO DATABASE

FMODB ID: 6Y4KZ

Calculation Name: 3CQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CQF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2023-09-23

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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7631467.938449
FMO2-HF: Nuclear repulsion	7451730.370207
FMO2-HF: Total energy	-179737.568242
FMO2-MP2: Total energy	-180269.123408

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:46:LYS)

Summations of interaction energy for fragment #1(A:46:LYS)

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.
-96.346	-94.318	11.374	-7.185	-6.218	-0.063

Interaction energy analysis for fragmet #1(A:46:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.893

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	48	ALA	0	0.028	0.011	3.478	1.596	4.723	0.020	-1.560	-1.587	0.004
4	A	49	SER	0	0.037	0.023	4.029	4.575	4.867	-0.001	-0.041	-0.251	0.000
5	A	50	ASP	-1	-0.825	-0.909	5.810	-35.663	-35.663	0.000	0.000	0.000	0.000
6	A	51	ILE	0	-0.044	-0.013	6.726	3.269	3.269	0.000	0.000	0.000	0.000
7	A	52	ASN	0	0.025	0.002	7.809	3.444	3.444	0.000	0.000	0.000	0.000
8	A	53	THR	0	0.007	-0.011	9.309	2.524	2.524	0.000	0.000	0.000	0.000
9	A	54	GLY	0	0.006	0.002	11.740	1.758	1.758	0.000	0.000	0.000	0.000
10	A	55	ILE	0	-0.016	-0.015	13.375	1.596	1.596	0.000	0.000	0.000	0.000
11	A	56	ALA	0	0.015	0.007	14.331	1.345	1.345	0.000	0.000	0.000	0.000
12	A	57	ASN	0	-0.073	-0.048	15.317	2.165	2.165	0.000	0.000	0.000	0.000
13	A	58	LEU	0	0.004	0.024	17.679	0.740	0.740	0.000	0.000	0.000	0.000
14	A	59	LYS	1	0.834	0.906	20.266	14.624	14.624	0.000	0.000	0.000	0.000
15	A	60	TYR	0	0.015	0.001	21.478	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.771	-0.891	26.519	-9.978	-9.978	0.000	0.000	0.000	0.000
17	A	62	SER	0	-0.023	-0.014	29.083	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	63	ARG	1	0.846	0.911	30.374	8.628	8.628	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.921	-0.940	31.001	-9.425	-9.425	0.000	0.000	0.000	0.000
20	A	65	ILE	0	-0.092	-0.055	25.921	0.020	0.020	0.000	0.000	0.000	0.000
21	A	66	LEU	0	-0.065	-0.031	27.965	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	67	ALA	0	0.003	0.021	31.256	0.275	0.275	0.000	0.000	0.000	0.000
23	A	68	VAL	0	-0.027	-0.017	34.814	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	69	ASN	0	-0.020	-0.024	37.597	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	70	GLY	0	0.010	0.020	41.121	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.918	-0.957	44.482	-7.188	-7.188	0.000	0.000	0.000	0.000
27	A	72	LYS	1	0.868	0.936	46.704	6.884	6.884	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.026	-0.011	49.091	0.153	0.153	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.828	-0.876	52.002	-5.668	-5.668	0.000	0.000	0.000	0.000
30	A	75	SER	0	-0.121	-0.085	54.660	0.067	0.067	0.000	0.000	0.000	0.000
31	A	76	PHE	0	0.028	-0.003	56.819	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	77	ILE	0	0.044	0.031	61.126	0.014	0.014	0.000	0.000	0.000	0.000
33	A	78	PRO	0	-0.004	-0.009	63.053	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	79	LYS	1	0.835	0.924	64.211	4.657	4.657	0.000	0.000	0.000	0.000
35	A	80	GLU	-1	-0.819	-0.884	66.627	-4.848	-4.848	0.000	0.000	0.000	0.000
36	A	81	SER	0	-0.016	-0.013	69.359	0.018	0.018	0.000	0.000	0.000	0.000
37	A	82	ILE	0	0.001	0.013	68.884	0.025	0.025	0.000	0.000	0.000	0.000
38	A	83	ASN	0	0.015	-0.004	72.175	0.032	0.032	0.000	0.000	0.000	0.000
39	A	84	SER	0	0.013	0.004	70.541	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	85	ASN	0	-0.015	-0.021	70.257	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	86	GLY	0	-0.003	0.007	73.889	0.042	0.042	0.000	0.000	0.000	0.000
42	A	87	LYS	1	0.795	0.908	71.321	4.589	4.589	0.000	0.000	0.000	0.000
43	A	88	PHE	0	0.026	0.014	74.675	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	89	VAL	0	-0.027	-0.027	68.751	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	90	VAL	0	0.025	0.019	69.039	0.006	0.006	0.000	0.000	0.000	0.000
46	A	91	VAL	0	-0.008	-0.021	64.702	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	92	GLU	-1	-0.865	-0.913	64.477	-4.791	-4.791	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.747	0.847	60.507	5.063	5.063	0.000	0.000	0.000	0.000
49	A	94	GLU	-1	-0.826	-0.905	58.020	-5.527	-5.527	0.000	0.000	0.000	0.000
50	A	95	LYS	1	0.844	0.921	54.132	5.788	5.788	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.790	0.900	52.440	5.726	5.726	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.062	0.028	47.437	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.035	-0.003	45.128	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	99	THR	0	-0.025	-0.031	42.378	-0.147	-0.147	0.000	0.000	0.000	0.000
55	A	100	THR	0	-0.006	-0.008	40.654	0.041	0.041	0.000	0.000	0.000	0.000
56	A	101	SER	0	0.022	-0.005	36.598	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	102	PRO	0	-0.024	0.005	35.879	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	103	VAL	0	0.061	0.021	32.366	-0.234	-0.234	0.000	0.000	0.000	0.000
59	A	104	ASP	-1	-0.915	-0.944	32.357	-9.126	-9.126	0.000	0.000	0.000	0.000
60	A	105	ILE	0	-0.026	-0.004	29.932	0.297	0.297	0.000	0.000	0.000	0.000
61	A	106	LEU	0	0.007	0.016	32.890	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	107	ILE	0	-0.011	-0.009	31.010	-0.349	-0.349	0.000	0.000	0.000	0.000
63	A	108	ILE	0	-0.007	-0.009	33.529	0.347	0.347	0.000	0.000	0.000	0.000
64	A	109	ASP	-1	-0.763	-0.854	33.888	-8.536	-8.536	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.037	-0.025	34.056	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	111	VAL	0	-0.049	-0.026	29.321	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	112	VAL	0	0.056	0.037	29.348	-0.451	-0.451	0.000	0.000	0.000	0.000
68	A	113	ASN	0	-0.002	-0.007	27.648	-0.183	-0.183	0.000	0.000	0.000	0.000
69	A	114	ARG	1	0.815	0.911	24.744	10.809	10.809	0.000	0.000	0.000	0.000
70	A	115	THR	0	0.008	0.009	24.633	-0.625	-0.625	0.000	0.000	0.000	0.000
71	A	116	TYR	0	-0.020	-0.017	19.117	0.414	0.414	0.000	0.000	0.000	0.000
72	A	117	PRO	0	0.066	0.029	23.882	-0.519	-0.519	0.000	0.000	0.000	0.000
73	A	118	GLY	0	0.076	0.018	20.686	-0.360	-0.360	0.000	0.000	0.000	0.000
74	A	119	ALA	0	-0.050	-0.002	19.000	-1.170	-1.170	0.000	0.000	0.000	0.000
75	A	120	VAL	0	-0.017	-0.014	16.102	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	121	GLN	0	-0.005	-0.010	19.131	0.221	0.221	0.000	0.000	0.000	0.000
77	A	122	LEU	0	-0.035	-0.012	18.799	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	123	ALA	0	0.020	0.014	22.218	0.617	0.617	0.000	0.000	0.000	0.000
79	A	124	ASN	0	0.053	0.013	24.605	0.302	0.302	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.946	0.937	27.240	9.384	9.384	0.000	0.000	0.000	0.000
81	A	126	ALA	0	0.009	0.013	28.164	0.312	0.312	0.000	0.000	0.000	0.000
82	A	127	PHE	0	-0.001	-0.007	25.774	0.203	0.203	0.000	0.000	0.000	0.000
83	A	128	ALA	0	0.008	0.008	28.941	0.245	0.245	0.000	0.000	0.000	0.000
84	A	129	ASP	-1	-0.863	-0.897	32.228	-8.849	-8.849	0.000	0.000	0.000	0.000
85	A	130	ASN	0	-0.027	-0.015	32.262	0.479	0.479	0.000	0.000	0.000	0.000
86	A	131	GLN	0	0.005	-0.006	30.475	-0.236	-0.236	0.000	0.000	0.000	0.000
87	A	132	PRO	0	0.030	0.027	25.899	-0.289	-0.289	0.000	0.000	0.000	0.000
88	A	133	SER	0	-0.022	-0.005	22.939	0.043	0.043	0.000	0.000	0.000	0.000
89	A	134	LEU	0	0.018	0.007	19.459	-0.332	-0.332	0.000	0.000	0.000	0.000
90	A	135	LEU	0	0.002	0.008	14.481	-0.275	-0.275	0.000	0.000	0.000	0.000
91	A	136	VAL	0	-0.008	-0.001	15.976	-0.967	-0.967	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.036	0.021	10.972	-0.751	-0.751	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.901	0.942	8.147	33.470	33.470	0.000	0.000	0.000	0.000
94	A	139	ARG	1	0.837	0.906	10.331	18.624	18.624	0.000	0.000	0.000	0.000
95	A	140	LYS	1	0.854	0.954	6.981	33.538	33.538	0.000	0.000	0.000	0.000
96	A	141	PRO	0	0.002	-0.004	12.026	1.002	1.002	0.000	0.000	0.000	0.000
97	A	142	LEU	0	-0.027	-0.005	15.484	-0.561	-0.561	0.000	0.000	0.000	0.000
98	A	143	ASN	0	-0.025	-0.013	18.136	0.509	0.509	0.000	0.000	0.000	0.000
99	A	144	ILE	0	0.000	-0.005	21.550	-0.158	-0.158	0.000	0.000	0.000	0.000
100	A	145	SER	0	0.007	0.003	24.596	0.214	0.214	0.000	0.000	0.000	0.000
101	A	146	ILE	0	-0.003	0.019	28.229	0.028	0.028	0.000	0.000	0.000	0.000
102	A	147	ASP	-1	-0.752	-0.825	31.742	-8.944	-8.944	0.000	0.000	0.000	0.000
103	A	148	LEU	0	0.040	0.023	34.889	0.263	0.263	0.000	0.000	0.000	0.000
104	A	149	PRO	0	-0.011	-0.015	37.588	-0.042	-0.042	0.000	0.000	0.000	0.000
105	A	150	GLY	0	-0.014	0.005	39.795	0.118	0.118	0.000	0.000	0.000	0.000
106	A	151	MET	0	-0.065	-0.022	36.870	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	152	ARG	0	0.048	0.042	33.891	0.022	0.022	0.000	0.000	0.000	0.000
108	A	153	LYS	1	0.931	0.948	32.761	8.456	8.456	0.000	0.000	0.000	0.000
109	A	154	GLU	-1	-0.779	-0.849	31.486	-9.034	-9.034	0.000	0.000	0.000	0.000
110	A	155	ASN	0	-0.018	-0.003	30.909	-0.215	-0.215	0.000	0.000	0.000	0.000
111	A	156	THR	0	0.002	-0.012	25.573	-0.245	-0.245	0.000	0.000	0.000	0.000
112	A	157	ILE	0	0.014	0.015	24.460	0.041	0.041	0.000	0.000	0.000	0.000
113	A	158	THR	0	-0.014	-0.007	20.086	-0.528	-0.528	0.000	0.000	0.000	0.000
114	A	159	VAL	0	0.029	0.020	19.710	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	160	GLN	0	0.003	-0.026	17.290	-1.525	-1.525	0.000	0.000	0.000	0.000
116	A	161	ASN	0	-0.018	-0.008	14.417	-2.234	-2.234	0.000	0.000	0.000	0.000
117	A	162	PRO	0	0.043	0.044	15.476	0.947	0.947	0.000	0.000	0.000	0.000
118	A	163	THR	0	-0.010	0.007	17.553	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	164	TYR	0	0.064	0.029	19.755	0.360	0.360	0.000	0.000	0.000	0.000
120	A	165	GLY	0	0.012	0.007	23.468	0.354	0.354	0.000	0.000	0.000	0.000
121	A	166	ASN	0	-0.039	-0.023	19.487	0.837	0.837	0.000	0.000	0.000	0.000
122	A	167	VAL	0	-0.014	-0.007	21.540	0.227	0.227	0.000	0.000	0.000	0.000
123	A	168	ALA	0	-0.005	-0.002	24.191	0.349	0.349	0.000	0.000	0.000	0.000
124	A	169	GLY	0	0.060	0.034	27.111	0.333	0.333	0.000	0.000	0.000	0.000
125	A	170	ALA	0	0.037	0.018	25.321	0.260	0.260	0.000	0.000	0.000	0.000
126	A	171	VAL	0	-0.030	-0.015	27.360	0.238	0.238	0.000	0.000	0.000	0.000
127	A	172	ASP	-1	-0.896	-0.947	29.792	-9.330	-9.330	0.000	0.000	0.000	0.000
128	A	173	ASP	-1	-0.912	-0.936	29.147	-10.194	-10.194	0.000	0.000	0.000	0.000
129	A	174	LEU	0	-0.055	-0.013	28.835	0.338	0.338	0.000	0.000	0.000	0.000
130	A	175	VAL	0	0.012	-0.004	32.648	0.333	0.333	0.000	0.000	0.000	0.000
131	A	176	SER	0	-0.037	-0.038	35.030	0.323	0.323	0.000	0.000	0.000	0.000
132	A	177	THR	0	-0.023	-0.025	34.266	0.255	0.255	0.000	0.000	0.000	0.000
133	A	178	TRP	0	-0.019	-0.028	36.693	0.215	0.215	0.000	0.000	0.000	0.000
134	A	179	ASN	0	-0.087	-0.054	38.575	0.250	0.250	0.000	0.000	0.000	0.000
135	A	180	GLU	-1	-0.872	-0.946	40.387	-7.250	-7.250	0.000	0.000	0.000	0.000
136	A	181	LYS	1	0.781	0.883	36.417	8.647	8.647	0.000	0.000	0.000	0.000
137	A	182	TYR	0	-0.089	-0.085	38.075	0.118	0.118	0.000	0.000	0.000	0.000
138	A	183	SER	0	-0.038	0.008	42.948	0.127	0.127	0.000	0.000	0.000	0.000
139	A	184	THR	0	-0.023	-0.015	44.488	0.109	0.109	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.048	-0.008	45.037	0.165	0.165	0.000	0.000	0.000	0.000
141	A	186	HIS	0	0.014	0.016	43.360	0.028	0.028	0.000	0.000	0.000	0.000
142	A	187	THR	0	0.021	0.002	45.827	0.016	0.016	0.000	0.000	0.000	0.000
143	A	188	LEU	0	0.024	0.005	41.463	-0.129	-0.129	0.000	0.000	0.000	0.000
144	A	189	PRO	0	-0.039	0.000	42.928	0.158	0.158	0.000	0.000	0.000	0.000
145	A	190	ALA	0	0.034	0.005	44.290	-0.132	-0.132	0.000	0.000	0.000	0.000
146	A	191	ARG	1	0.807	0.882	36.451	8.359	8.359	0.000	0.000	0.000	0.000
147	A	192	MET	0	-0.010	0.005	43.002	0.031	0.031	0.000	0.000	0.000	0.000
148	A	193	GLN	0	0.008	0.015	37.031	0.114	0.114	0.000	0.000	0.000	0.000
149	A	194	TYR	0	-0.045	-0.059	42.452	0.089	0.089	0.000	0.000	0.000	0.000
150	A	195	THR	0	-0.016	-0.004	44.182	0.025	0.025	0.000	0.000	0.000	0.000
151	A	196	GLU	-1	-0.714	-0.828	47.086	-5.990	-5.990	0.000	0.000	0.000	0.000
152	A	197	SER	0	-0.039	-0.027	50.070	0.043	0.043	0.000	0.000	0.000	0.000
153	A	198	MET	0	0.041	0.036	51.899	0.023	0.023	0.000	0.000	0.000	0.000
154	A	199	VAL	0	-0.028	0.002	52.115	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	200	TYR	0	0.028	0.016	52.291	0.123	0.123	0.000	0.000	0.000	0.000
156	A	201	SER	0	0.029	0.003	49.474	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	202	LYS	1	0.886	0.943	46.534	6.386	6.386	0.000	0.000	0.000	0.000
158	A	203	SER	0	0.051	0.016	44.659	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	204	GLN	0	0.052	0.028	44.979	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	205	ILE	0	-0.003	-0.004	46.798	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	206	ALA	0	-0.003	0.005	42.389	-0.061	-0.061	0.000	0.000	0.000	0.000
162	A	207	SER	0	0.025	0.008	42.005	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	208	ALA	0	-0.037	0.000	43.075	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	209	LEU	0	-0.032	-0.019	44.975	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	210	ASN	0	-0.012	0.011	37.377	-0.142	-0.142	0.000	0.000	0.000	0.000
166	A	211	VAL	0	0.010	0.012	40.184	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	212	ASN	0	0.047	0.007	37.566	0.202	0.202	0.000	0.000	0.000	0.000
168	A	213	ALA	0	0.041	0.009	40.132	0.156	0.156	0.000	0.000	0.000	0.000
169	A	214	LYS	1	0.938	0.968	40.630	7.793	7.793	0.000	0.000	0.000	0.000
170	A	215	TYR	0	-0.010	-0.036	39.118	0.244	0.244	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.046	0.038	42.574	0.151	0.151	0.000	0.000	0.000	0.000
172	A	217	ASP	-1	-0.764	-0.885	45.411	-6.295	-6.295	0.000	0.000	0.000	0.000
173	A	218	ASN	0	-0.066	-0.039	45.374	0.068	0.068	0.000	0.000	0.000	0.000
174	A	219	SER	0	0.001	0.006	45.461	0.083	0.083	0.000	0.000	0.000	0.000
175	A	220	LEU	0	0.002	-0.010	48.178	0.143	0.143	0.000	0.000	0.000	0.000
176	A	221	ASN	0	-0.100	-0.044	50.747	0.220	0.220	0.000	0.000	0.000	0.000
177	A	222	ILE	0	0.027	0.005	49.869	0.155	0.155	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.793	-0.881	53.530	-5.479	-5.479	0.000	0.000	0.000	0.000
179	A	224	PHE	0	-0.015	-0.032	49.778	0.034	0.034	0.000	0.000	0.000	0.000
180	A	225	ASN	0	0.003	0.012	55.658	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	226	ALA	0	0.071	0.046	58.580	0.054	0.054	0.000	0.000	0.000	0.000
182	A	227	VAL	0	-0.043	-0.019	57.595	0.074	0.074	0.000	0.000	0.000	0.000
183	A	228	ALA	0	0.001	0.009	57.715	0.034	0.034	0.000	0.000	0.000	0.000
184	A	229	ASN	0	-0.066	-0.055	59.476	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.028	0.029	62.844	0.085	0.085	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.889	-0.936	64.219	-4.936	-4.936	0.000	0.000	0.000	0.000
187	A	232	LYS	1	0.762	0.860	60.283	5.393	5.393	0.000	0.000	0.000	0.000
188	A	233	LYS	1	0.824	0.929	60.659	5.051	5.051	0.000	0.000	0.000	0.000
189	A	234	VAL	0	0.019	-0.005	55.321	0.016	0.016	0.000	0.000	0.000	0.000
190	A	235	MET	0	-0.067	-0.020	54.662	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	236	VAL	0	-0.012	-0.006	49.346	0.025	0.025	0.000	0.000	0.000	0.000
192	A	237	ALA	0	0.007	0.003	49.638	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	238	ALA	0	-0.009	-0.005	44.762	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	239	TYR	0	0.025	0.005	45.974	-0.079	-0.079	0.000	0.000	0.000	0.000
195	A	240	LYS	1	0.858	0.928	39.161	8.026	8.026	0.000	0.000	0.000	0.000
196	A	241	GLN	0	0.047	0.028	42.343	-0.154	-0.154	0.000	0.000	0.000	0.000
197	A	242	ILE	0	-0.034	-0.018	37.605	-0.170	-0.170	0.000	0.000	0.000	0.000
198	A	243	PHE	0	-0.009	-0.021	39.401	0.080	0.080	0.000	0.000	0.000	0.000
199	A	244	TYR	0	0.000	-0.011	33.234	0.128	0.128	0.000	0.000	0.000	0.000
200	A	245	THR	0	-0.059	-0.041	32.644	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	246	VAL	0	-0.002	-0.003	27.407	0.035	0.035	0.000	0.000	0.000	0.000
202	A	247	SER	0	0.031	0.019	26.902	-0.097	-0.097	0.000	0.000	0.000	0.000
203	A	248	ALA	0	-0.012	-0.010	21.855	-0.133	-0.133	0.000	0.000	0.000	0.000
204	A	249	GLU	-1	-0.892	-0.938	19.972	-14.100	-14.100	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.003	-0.003	19.760	-0.706	-0.706	0.000	0.000	0.000	0.000
206	A	251	PRO	0	-0.023	0.010	14.823	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	252	ASN	0	-0.009	-0.028	12.191	0.809	0.809	0.000	0.000	0.000	0.000
208	A	253	ASN	0	-0.005	0.003	10.779	0.513	0.513	0.000	0.000	0.000	0.000
209	A	254	PRO	0	0.048	0.019	12.399	-0.854	-0.854	0.000	0.000	0.000	0.000
210	A	255	SER	0	-0.051	-0.050	7.756	-0.355	-0.355	0.000	0.000	0.000	0.000
211	A	256	ASP	-1	-0.848	-0.906	9.501	-26.967	-26.967	0.000	0.000	0.000	0.000
212	A	257	LEU	0	0.052	0.034	11.352	0.650	0.650	0.000	0.000	0.000	0.000
213	A	258	PHE	0	-0.013	-0.007	8.766	0.820	0.820	0.000	0.000	0.000	0.000
214	A	259	ASP	-1	-0.754	-0.842	7.065	-42.456	-42.456	0.000	0.000	0.000	0.000
215	A	260	ASN	0	0.003	-0.014	2.774	-0.908	0.151	0.129	-0.452	-0.736	-0.002
216	A	261	SER	0	-0.058	-0.047	1.739	-44.514	-47.130	11.228	-5.121	-3.492	-0.065
217	A	262	VAL	0	-0.026	0.023	3.963	1.356	1.454	-0.001	0.001	-0.098	0.000
218	A	263	THR	0	0.027	0.010	4.720	-7.656	-7.588	-0.001	-0.012	-0.054	0.000
219	A	264	PHE	0	0.065	0.024	6.727	3.900	3.900	0.000	0.000	0.000	0.000
220	A	265	ASP	-1	-0.857	-0.914	9.566	-27.079	-27.079	0.000	0.000	0.000	0.000
221	A	266	GLU	-1	-0.848	-0.917	8.590	-29.052	-29.052	0.000	0.000	0.000	0.000
222	A	267	LEU	0	0.001	-0.007	10.710	2.508	2.508	0.000	0.000	0.000	0.000
223	A	268	THR	0	-0.025	-0.021	13.060	1.974	1.974	0.000	0.000	0.000	0.000
224	A	269	ARG	1	0.887	0.954	14.337	19.221	19.221	0.000	0.000	0.000	0.000
225	A	270	LYS	1	0.750	0.843	12.191	24.241	24.241	0.000	0.000	0.000	0.000
226	A	271	GLY	0	0.029	0.018	16.894	0.782	0.782	0.000	0.000	0.000	0.000
227	A	272	VAL	0	-0.027	-0.006	15.748	0.703	0.703	0.000	0.000	0.000	0.000
228	A	273	SER	0	0.012	0.004	18.134	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	274	ASN	0	0.047	0.008	20.506	-0.341	-0.341	0.000	0.000	0.000	0.000
230	A	275	SER	0	-0.040	-0.011	23.343	0.526	0.526	0.000	0.000	0.000	0.000
231	A	276	ALA	0	-0.007	-0.007	22.452	0.449	0.449	0.000	0.000	0.000	0.000
232	A	277	PRO	0	0.041	0.043	20.147	-0.967	-0.967	0.000	0.000	0.000	0.000
233	A	278	PRO	0	-0.015	-0.009	16.442	0.393	0.393	0.000	0.000	0.000	0.000
234	A	279	VAL	0	-0.003	-0.003	19.550	0.073	0.073	0.000	0.000	0.000	0.000
235	A	280	MET	0	-0.016	0.002	19.478	-0.652	-0.652	0.000	0.000	0.000	0.000
236	A	281	VAL	0	-0.013	-0.004	20.988	0.644	0.644	0.000	0.000	0.000	0.000
237	A	282	SER	0	-0.011	-0.019	23.866	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	283	ASN	0	0.008	-0.021	24.749	0.266	0.266	0.000	0.000	0.000	0.000
239	A	284	VAL	0	-0.009	0.006	27.366	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	285	ALA	0	0.044	0.020	30.082	0.085	0.085	0.000	0.000	0.000	0.000
241	A	286	TYR	0	0.025	-0.008	29.484	-0.186	-0.186	0.000	0.000	0.000	0.000
242	A	287	GLY	0	0.008	0.001	35.610	0.153	0.153	0.000	0.000	0.000	0.000
243	A	288	ARG	1	0.885	0.950	39.351	7.315	7.315	0.000	0.000	0.000	0.000
244	A	289	THR	0	-0.021	-0.021	41.495	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	290	VAL	0	0.002	0.017	43.657	0.043	0.043	0.000	0.000	0.000	0.000
246	A	291	TYR	0	-0.011	0.000	42.313	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	292	VAL	0	0.016	-0.001	48.225	0.103	0.103	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.821	0.905	51.932	5.763	5.763	0.000	0.000	0.000	0.000
249	A	294	LEU	0	-0.006	0.006	54.356	0.080	0.080	0.000	0.000	0.000	0.000
250	A	295	GLU	-1	-0.816	-0.902	57.725	-5.571	-5.571	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.022	-0.025	59.886	0.082	0.082	0.000	0.000	0.000	0.000
252	A	297	THR	0	0.004	-0.015	63.561	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	298	SER	0	0.011	0.016	66.361	0.052	0.052	0.000	0.000	0.000	0.000
254	A	299	LYS	1	0.898	0.926	65.516	4.693	4.693	0.000	0.000	0.000	0.000
255	A	300	SER	0	0.026	0.027	66.709	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	301	LYS	1	0.905	0.922	65.186	4.605	4.605	0.000	0.000	0.000	0.000
257	A	302	ASP	-1	-0.875	-0.913	64.231	-4.844	-4.844	0.000	0.000	0.000	0.000
258	A	303	VAL	0	-0.015	0.001	61.246	-0.057	-0.057	0.000	0.000	0.000	0.000
259	A	304	GLN	0	0.075	0.029	56.048	-0.105	-0.105	0.000	0.000	0.000	0.000
260	A	305	ALA	0	0.011	-0.001	59.718	-0.070	-0.070	0.000	0.000	0.000	0.000
261	A	306	ALA	0	0.015	0.007	61.653	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	307	PHE	0	0.063	0.009	58.240	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	308	LYS	1	0.789	0.891	52.990	5.979	5.979	0.000	0.000	0.000	0.000
264	A	309	ALA	0	0.007	0.014	57.628	-0.074	-0.074	0.000	0.000	0.000	0.000
265	A	310	LEU	0	0.016	0.009	59.795	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	311	LEU	0	0.039	0.024	53.485	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	312	LYS	1	0.735	0.860	54.242	5.826	5.826	0.000	0.000	0.000	0.000
268	A	313	ASN	0	-0.015	-0.015	56.798	0.029	0.029	0.000	0.000	0.000	0.000
269	A	314	ASN	0	0.095	0.045	59.845	-0.050	-0.050	0.000	0.000	0.000	0.000
270	A	315	SER	0	-0.053	-0.028	62.928	0.061	0.061	0.000	0.000	0.000	0.000
271	A	316	VAL	0	0.014	0.004	63.108	0.089	0.089	0.000	0.000	0.000	0.000
272	A	317	GLU	-1	-0.828	-0.898	62.467	-5.112	-5.112	0.000	0.000	0.000	0.000
273	A	318	THR	0	-0.031	-0.016	66.307	0.057	0.057	0.000	0.000	0.000	0.000
274	A	319	SER	0	0.008	0.018	68.749	0.025	0.025	0.000	0.000	0.000	0.000
275	A	320	GLY	0	-0.017	-0.008	70.704	0.059	0.059	0.000	0.000	0.000	0.000
276	A	321	GLN	0	0.004	-0.006	67.177	0.068	0.068	0.000	0.000	0.000	0.000
277	A	322	TYR	0	0.007	-0.006	65.219	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	323	LYS	1	0.919	0.970	68.525	4.644	4.644	0.000	0.000	0.000	0.000
279	A	324	ASP	-1	-0.797	-0.907	70.463	-4.596	-4.596	0.000	0.000	0.000	0.000
280	A	325	ILE	0	-0.004	0.001	64.934	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	326	PHE	0	-0.013	0.004	63.344	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	327	GLU	-1	-0.865	-0.920	66.790	-4.664	-4.664	0.000	0.000	0.000	0.000
283	A	328	GLU	-1	-0.829	-0.873	68.092	-4.644	-4.644	0.000	0.000	0.000	0.000
284	A	329	SER	0	-0.054	-0.044	63.021	-0.108	-0.108	0.000	0.000	0.000	0.000
285	A	330	THR	0	-0.035	-0.016	60.856	0.044	0.044	0.000	0.000	0.000	0.000
286	A	331	PHE	0	0.028	0.008	58.411	-0.079	-0.079	0.000	0.000	0.000	0.000
287	A	332	THR	0	-0.036	-0.020	53.674	0.023	0.023	0.000	0.000	0.000	0.000
288	A	333	ALA	0	0.019	0.015	52.435	-0.055	-0.055	0.000	0.000	0.000	0.000
289	A	334	VAL	0	-0.011	-0.015	47.402	0.060	0.060	0.000	0.000	0.000	0.000
290	A	335	VAL	0	-0.047	-0.004	45.700	-0.070	-0.070	0.000	0.000	0.000	0.000
291	A	336	LEU	0	0.008	0.003	41.400	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	337	GLY	0	0.068	0.035	41.737	0.071	0.071	0.000	0.000	0.000	0.000
293	A	338	GLY	0	0.042	0.027	37.978	-0.161	-0.161	0.000	0.000	0.000	0.000
294	A	339	ASP	-1	-0.869	-0.933	37.466	-8.046	-8.046	0.000	0.000	0.000	0.000
295	A	340	ALA	0	0.000	-0.011	39.752	0.175	0.175	0.000	0.000	0.000	0.000
296	A	341	LYS	1	0.797	0.876	41.614	7.760	7.760	0.000	0.000	0.000	0.000
297	A	342	GLU	-1	-0.839	-0.867	42.022	-7.143	-7.143	0.000	0.000	0.000	0.000
298	A	343	HIS	0	-0.061	-0.025	45.239	0.049	0.049	0.000	0.000	0.000	0.000
299	A	344	ASN	0	-0.077	-0.048	45.672	0.272	0.272	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.872	0.926	49.503	6.115	6.115	0.000	0.000	0.000	0.000
301	A	346	VAL	0	0.018	0.018	52.195	0.089	0.089	0.000	0.000	0.000	0.000
302	A	347	VAL	0	-0.017	-0.022	55.663	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	348	THR	0	-0.025	-0.033	58.368	0.097	0.097	0.000	0.000	0.000	0.000
304	A	349	LYS	1	0.836	0.897	61.507	4.736	4.736	0.000	0.000	0.000	0.000
305	A	350	ASP	-1	-0.860	-0.912	63.473	-4.973	-4.973	0.000	0.000	0.000	0.000
306	A	351	PHE	0	0.008	-0.014	56.198	-0.104	-0.104	0.000	0.000	0.000	0.000
307	A	352	ASN	0	-0.004	0.000	59.527	-0.141	-0.141	0.000	0.000	0.000	0.000
308	A	353	GLU	-1	-0.821	-0.894	59.221	-5.340	-5.340	0.000	0.000	0.000	0.000
309	A	354	ILE	0	-0.016	0.001	54.679	-0.127	-0.127	0.000	0.000	0.000	0.000
310	A	355	ARG	1	0.781	0.872	54.841	5.379	5.379	0.000	0.000	0.000	0.000
311	A	356	ASN	0	-0.010	0.001	55.121	-0.107	-0.107	0.000	0.000	0.000	0.000
312	A	357	ILE	0	0.038	0.020	51.598	-0.118	-0.118	0.000	0.000	0.000	0.000
313	A	358	ILE	0	-0.035	-0.015	50.213	-0.176	-0.176	0.000	0.000	0.000	0.000
314	A	359	LYS	1	0.821	0.907	50.146	6.020	6.020	0.000	0.000	0.000	0.000
315	A	360	ASP	-1	-0.910	-0.958	50.788	-6.073	-6.073	0.000	0.000	0.000	0.000
316	A	361	ASN	0	-0.050	-0.048	46.643	-0.255	-0.255	0.000	0.000	0.000	0.000
317	A	362	ALA	0	-0.047	-0.019	45.944	-0.193	-0.193	0.000	0.000	0.000	0.000
318	A	363	GLU	-1	-0.848	-0.913	46.617	-6.363	-6.363	0.000	0.000	0.000	0.000
319	A	364	LEU	0	0.001	0.017	40.463	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	365	SER	0	0.010	-0.006	44.099	0.152	0.152	0.000	0.000	0.000	0.000
321	A	366	PHE	0	0.027	-0.005	43.339	-0.078	-0.078	0.000	0.000	0.000	0.000
322	A	367	LYS	1	0.915	0.969	44.402	6.149	6.149	0.000	0.000	0.000	0.000
323	A	368	ASN	0	-0.012	0.008	45.247	0.008	0.008	0.000	0.000	0.000	0.000
324	A	369	PRO	0	0.039	0.024	39.728	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	370	ALA	0	0.022	0.007	37.450	0.081	0.081	0.000	0.000	0.000	0.000
326	A	371	TYR	0	-0.018	-0.023	35.775	-0.091	-0.091	0.000	0.000	0.000	0.000
327	A	372	PRO	0	-0.004	-0.013	31.647	0.084	0.084	0.000	0.000	0.000	0.000
328	A	373	ILE	0	-0.033	0.007	34.005	0.157	0.157	0.000	0.000	0.000	0.000
329	A	374	SER	0	0.002	-0.013	33.696	0.173	0.173	0.000	0.000	0.000	0.000
330	A	375	TYR	0	-0.061	-0.045	26.634	0.005	0.005	0.000	0.000	0.000	0.000
331	A	376	THR	0	0.023	0.032	28.307	0.210	0.210	0.000	0.000	0.000	0.000
332	A	377	SER	0	0.020	-0.002	25.671	-0.533	-0.533	0.000	0.000	0.000	0.000
333	A	378	THR	0	-0.003	0.024	21.895	0.492	0.492	0.000	0.000	0.000	0.000
334	A	379	PHE	0	0.021	0.015	21.844	-0.722	-0.722	0.000	0.000	0.000	0.000
335	A	380	LEU	0	-0.011	-0.021	15.491	-0.228	-0.228	0.000	0.000	0.000	0.000
336	A	381	LYS	1	0.830	0.924	16.923	13.817	13.817	0.000	0.000	0.000	0.000
337	A	382	ASP	-1	-0.851	-0.939	17.568	-13.614	-13.614	0.000	0.000	0.000	0.000
338	A	383	ASN	0	-0.047	-0.025	18.095	0.528	0.528	0.000	0.000	0.000	0.000
339	A	384	ALA	0	0.025	0.028	21.547	0.547	0.547	0.000	0.000	0.000	0.000
340	A	385	THR	0	-0.040	-0.030	24.938	-0.292	-0.292	0.000	0.000	0.000	0.000
341	A	386	ALA	0	-0.021	-0.005	26.592	0.188	0.188	0.000	0.000	0.000	0.000
342	A	387	ALA	0	0.007	-0.009	28.483	0.196	0.196	0.000	0.000	0.000	0.000
343	A	388	VAL	0	-0.032	-0.007	32.042	-0.133	-0.133	0.000	0.000	0.000	0.000
344	A	389	HIS	0	-0.001	-0.004	33.703	0.214	0.214	0.000	0.000	0.000	0.000
345	A	390	ASN	0	0.030	0.006	36.523	0.043	0.043	0.000	0.000	0.000	0.000
346	A	391	ASN	0	0.008	0.014	39.455	-0.044	-0.044	0.000	0.000	0.000	0.000
347	A	392	THR	0	-0.008	-0.005	42.712	-0.023	-0.023	0.000	0.000	0.000	0.000
348	A	393	ASP	-1	-0.849	-0.931	45.309	-6.573	-6.573	0.000	0.000	0.000	0.000
349	A	394	TYR	0	-0.145	-0.103	48.478	-0.080	-0.080	0.000	0.000	0.000	0.000
350	A	395	ILE	0	0.050	0.024	51.459	0.052	0.052	0.000	0.000	0.000	0.000
351	A	396	GLU	-1	-0.845	-0.892	55.284	-5.864	-5.864	0.000	0.000	0.000	0.000
352	A	397	THR	0	-0.009	-0.017	56.734	0.046	0.046	0.000	0.000	0.000	0.000
353	A	398	THR	0	0.002	0.016	60.013	0.007	0.007	0.000	0.000	0.000	0.000
354	A	399	THR	0	-0.013	-0.036	62.209	0.023	0.023	0.000	0.000	0.000	0.000
355	A	400	THR	0	-0.023	-0.004	65.568	-0.042	-0.042	0.000	0.000	0.000	0.000
356	A	401	GLU	-1	-0.798	-0.889	68.882	-4.609	-4.609	0.000	0.000	0.000	0.000
357	A	402	TYR	0	0.009	0.006	71.839	0.018	0.018	0.000	0.000	0.000	0.000
358	A	403	SER	0	0.012	-0.016	75.637	-0.026	-0.026	0.000	0.000	0.000	0.000
359	A	404	SER	0	-0.001	0.007	78.602	0.016	0.016	0.000	0.000	0.000	0.000
360	A	405	ALA	0	0.007	0.011	82.361	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	406	LYN	0	-0.010	-0.010	84.556	0.041	0.041	0.000	0.000	0.000	0.000
362	A	407	MET	0	0.017	0.017	87.990	0.025	0.025	0.000	0.000	0.000	0.000
363	A	408	THR	0	-0.043	-0.021	90.083	0.027	0.027	0.000	0.000	0.000	0.000
364	A	409	LEU	0	-0.038	-0.004	93.487	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	410	ASP	-1	-0.794	-0.889	96.572	-3.278	-3.278	0.000	0.000	0.000	0.000
366	A	411	HIS	0	0.001	0.010	99.313	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	412	TYR	0	-0.023	-0.047	100.309	0.038	0.038	0.000	0.000	0.000	0.000
368	A	413	GLY	0	-0.044	-0.011	105.051	0.017	0.017	0.000	0.000	0.000	0.000
369	A	414	ALA	0	-0.028	-0.013	106.521	0.018	0.018	0.000	0.000	0.000	0.000
370	A	415	TYR	0	-0.035	-0.045	103.797	0.011	0.011	0.000	0.000	0.000	0.000
371	A	416	VAL	0	0.016	0.021	108.641	-0.017	-0.017	0.000	0.000	0.000	0.000
372	A	417	ALA	0	0.014	0.005	103.816	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	418	GLN	0	0.014	0.016	102.802	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	419	PHE	0	0.029	0.006	97.392	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	420	ASP	-1	-0.829	-0.891	96.756	-3.284	-3.284	0.000	0.000	0.000	0.000
376	A	421	VAL	0	-0.025	-0.021	92.158	-0.034	-0.034	0.000	0.000	0.000	0.000
377	A	422	SER	0	-0.031	-0.015	90.112	0.043	0.043	0.000	0.000	0.000	0.000
378	A	423	TRP	0	-0.055	-0.040	85.561	0.005	0.005	0.000	0.000	0.000	0.000
379	A	424	ASP	-1	-0.805	-0.889	83.518	-3.794	-3.794	0.000	0.000	0.000	0.000
380	A	425	GLU	-1	-0.771	-0.865	82.469	-3.852	-3.852	0.000	0.000	0.000	0.000
381	A	426	PHE	0	-0.050	-0.007	75.032	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	427	THR	0	0.001	-0.005	76.927	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	428	PHE	0	-0.002	-0.013	72.797	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	429	ASP	-1	-0.784	-0.874	73.764	-4.399	-4.399	0.000	0.000	0.000	0.000
385	A	430	GLN	0	-0.014	-0.022	72.097	-0.047	-0.047	0.000	0.000	0.000	0.000
386	A	431	ASN	0	-0.071	-0.032	69.840	-0.042	-0.042	0.000	0.000	0.000	0.000
387	A	432	GLY	0	0.003	0.003	69.724	-0.066	-0.066	0.000	0.000	0.000	0.000
388	A	433	LYN	0	-0.028	-0.007	70.915	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	434	GLU	-1	-0.788	-0.909	73.984	-4.217	-4.217	0.000	0.000	0.000	0.000
390	A	435	VAL	0	-0.008	0.005	76.301	0.056	0.056	0.000	0.000	0.000	0.000
391	A	436	LEU	0	-0.048	-0.020	79.369	0.004	0.004	0.000	0.000	0.000	0.000
392	A	437	THR	0	-0.015	-0.005	81.739	0.053	0.053	0.000	0.000	0.000	0.000
393	A	438	HIS	0	-0.041	-0.032	84.799	0.057	0.057	0.000	0.000	0.000	0.000
394	A	439	LYS	1	0.780	0.882	86.934	3.779	3.779	0.000	0.000	0.000	0.000
395	A	440	THR	0	0.043	0.006	90.179	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	441	TRP	0	0.011	0.009	93.356	0.015	0.015	0.000	0.000	0.000	0.000
397	A	442	GLU	-1	-0.794	-0.891	95.181	-3.211	-3.211	0.000	0.000	0.000	0.000
398	A	443	GLY	0	-0.055	-0.029	98.438	0.038	0.038	0.000	0.000	0.000	0.000
399	A	444	SER	0	0.030	0.003	97.215	0.010	0.010	0.000	0.000	0.000	0.000
400	A	445	GLY	0	-0.006	-0.004	99.265	0.019	0.019	0.000	0.000	0.000	0.000
401	A	446	LYS	1	0.770	0.879	102.065	3.239	3.239	0.000	0.000	0.000	0.000
402	A	447	ASP	-1	-0.788	-0.885	104.321	-3.043	-3.043	0.000	0.000	0.000	0.000
403	A	448	LYS	1	0.802	0.918	101.893	3.190	3.190	0.000	0.000	0.000	0.000
404	A	449	THR	0	0.018	0.000	106.431	0.014	0.014	0.000	0.000	0.000	0.000
405	A	450	ALA	0	-0.011	0.028	106.834	-0.017	-0.017	0.000	0.000	0.000	0.000
406	A	451	HIS	0	-0.095	-0.052	101.935	0.062	0.062	0.000	0.000	0.000	0.000
407	A	452	TYR	0	0.038	0.006	100.818	0.006	0.006	0.000	0.000	0.000	0.000
408	A	453	SER	0	-0.001	0.006	99.128	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	454	THR	0	-0.044	-0.025	96.952	0.015	0.015	0.000	0.000	0.000	0.000
410	A	455	VAL	0	0.031	0.007	92.313	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	456	ILE	0	-0.034	-0.014	91.231	0.022	0.022	0.000	0.000	0.000	0.000
412	A	457	PRO	0	0.000	-0.010	88.750	-0.035	-0.035	0.000	0.000	0.000	0.000
413	A	458	LEU	0	0.007	0.025	85.316	0.007	0.007	0.000	0.000	0.000	0.000
414	A	459	PRO	0	0.015	0.010	83.175	-0.037	-0.037	0.000	0.000	0.000	0.000
415	A	460	PRO	0	0.008	-0.010	78.661	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	461	ASN	0	-0.055	-0.015	78.450	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	462	SER	0	-0.005	-0.013	79.429	0.032	0.032	0.000	0.000	0.000	0.000
418	A	463	LYS	1	0.818	0.896	77.410	4.148	4.148	0.000	0.000	0.000	0.000
419	A	464	ASN	0	0.026	0.002	81.618	0.026	0.026	0.000	0.000	0.000	0.000
420	A	465	ILE	0	-0.049	-0.029	83.434	0.028	0.028	0.000	0.000	0.000	0.000
421	A	466	LYS	1	0.919	0.984	86.829	3.562	3.562	0.000	0.000	0.000	0.000
422	A	467	ILE	0	-0.019	-0.016	89.549	0.021	0.021	0.000	0.000	0.000	0.000
423	A	468	VAL	0	-0.002	0.007	92.483	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	469	ALA	0	0.011	0.005	95.690	0.011	0.011	0.000	0.000	0.000	0.000
425	A	470	ARG	1	0.778	0.855	98.857	3.216	3.216	0.000	0.000	0.000	0.000
426	A	471	GLU	-1	-0.743	-0.846	102.108	-3.057	-3.057	0.000	0.000	0.000	0.000
427	A	472	CYS	0	-0.037	-0.016	105.169	0.004	0.004	0.000	0.000	0.000	0.000
428	A	473	THR	0	-0.066	-0.072	108.272	0.013	0.013	0.000	0.000	0.000	0.000
429	A	474	GLY	0	-0.011	-0.003	110.294	0.018	0.018	0.000	0.000	0.000	0.000
430	A	475	LEU	0	-0.032	-0.012	113.826	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	476	ALA	0	-0.029	-0.029	114.848	-0.012	-0.012	0.000	0.000	0.000	0.000
432	A	477	TRP	0	-0.029	-0.039	105.942	-0.034	-0.034	0.000	0.000	0.000	0.000
433	A	478	GLU	-1	-0.914	-0.940	111.247	-2.815	-2.815	0.000	0.000	0.000	0.000
434	A	479	TRP	0	0.005	-0.002	110.006	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	480	TRP	0	-0.008	-0.003	101.734	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	481	ARG	1	0.797	0.901	102.574	3.107	3.107	0.000	0.000	0.000	0.000
437	A	482	THR	0	-0.014	-0.014	97.509	0.012	0.012	0.000	0.000	0.000	0.000
438	A	483	ILE	0	-0.041	-0.018	98.932	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	484	ILE	0	0.007	0.007	93.344	-0.027	-0.027	0.000	0.000	0.000	0.000
440	A	485	ASN	0	-0.028	-0.034	92.448	0.062	0.062	0.000	0.000	0.000	0.000
441	A	486	GLU	-1	-0.874	-0.915	88.467	-3.686	-3.686	0.000	0.000	0.000	0.000
442	A	487	GLN	0	0.018	-0.016	86.404	0.048	0.048	0.000	0.000	0.000	0.000
443	A	488	ASN	0	-0.019	-0.011	81.959	-0.021	-0.021	0.000	0.000	0.000	0.000
444	A	489	VAL	0	0.004	0.016	83.163	-0.032	-0.032	0.000	0.000	0.000	0.000
445	A	490	PRO	0	0.009	0.000	81.204	-0.024	-0.024	0.000	0.000	0.000	0.000
446	A	491	LEU	0	0.028	0.024	79.404	0.048	0.048	0.000	0.000	0.000	0.000
447	A	492	THR	0	-0.038	-0.029	80.003	-0.064	-0.064	0.000	0.000	0.000	0.000
448	A	493	ASN	0	0.057	0.021	79.015	0.029	0.029	0.000	0.000	0.000	0.000
449	A	494	GLU	-1	-0.835	-0.880	82.824	-3.670	-3.670	0.000	0.000	0.000	0.000
450	A	495	ILE	0	-0.019	-0.005	85.039	-0.031	-0.031	0.000	0.000	0.000	0.000
451	A	496	LYS	1	0.867	0.917	88.257	3.683	3.683	0.000	0.000	0.000	0.000
452	A	497	VAL	0	0.014	0.016	91.673	0.001	0.001	0.000	0.000	0.000	0.000
453	A	498	SER	0	-0.026	-0.011	93.955	0.035	0.035	0.000	0.000	0.000	0.000
454	A	499	ILE	0	0.003	0.002	97.164	-0.016	-0.016	0.000	0.000	0.000	0.000
455	A	500	GLY	0	0.086	0.035	100.293	0.017	0.017	0.000	0.000	0.000	0.000
456	A	501	GLY	0	0.033	0.039	103.372	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	502	THR	0	-0.015	-0.014	105.587	0.017	0.017	0.000	0.000	0.000	0.000
458	A	503	THR	0	0.060	0.028	107.228	-0.015	-0.015	0.000	0.000	0.000	0.000
459	A	504	LEU	0	0.029	0.020	107.884	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	505	TYR	0	-0.028	-0.028	105.205	-0.013	-0.013	0.000	0.000	0.000	0.000
461	A	506	PRO	0	0.012	0.022	102.334	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	507	THR	0	-0.040	-0.019	99.987	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	508	ALA	0	-0.001	-0.004	97.591	0.013	0.013	0.000	0.000	0.000	0.000
464	A	509	THR	0	-0.017	-0.003	92.986	-0.032	-0.032	0.000	0.000	0.000	0.000
465	A	510	ILE	0	0.035	0.005	89.264	0.021	0.021	0.000	0.000	0.000	0.000
466	A	511	SER	0	-0.026	0.001	89.282	-0.032	-0.032	0.000	0.000	0.000	0.000
467	A	512	HIS	0	0.016	0.009	84.234	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:LYS)