FMO DATABASE

FMODB ID: R5V88

Calculation Name: 1J5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXR9

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9091173.616921
FMO2-HF: Nuclear repulsion	8907271.440524
FMO2-HF: Total energy	-183902.176397
FMO2-MP2: Total energy	-184439.285375

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-7.886	-3.822	0.573	-2.123	-2.513	-0.003

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.014

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	2	PHE	0	0.015	0.017	2.754	-9.146	-5.199	0.574	-2.115	-2.406	-0.003
4	A	3	LEU	0	0.008	0.011	5.062	1.376	1.493	-0.001	-0.008	-0.107	0.000
5	A	4	GLY	0	0.031	0.013	6.353	0.812	0.812	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.920	-0.975	7.658	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.882	-0.924	5.270	0.894	0.894	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.104	-0.073	5.674	-0.472	-0.472	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.007	-0.024	6.384	0.739	0.739	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.052	-0.011	7.280	0.444	0.444	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.041	-0.048	6.979	0.204	0.204	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.003	0.003	8.897	0.299	0.299	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.987	0.981	11.584	-1.221	-1.221	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.035	-0.012	13.262	-0.098	-0.098	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.063	0.030	11.993	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.026	0.027	10.482	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.870	0.938	13.243	-0.379	-0.379	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.015	0.017	16.632	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.024	0.019	13.306	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.066	-0.057	14.181	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.824	-0.878	17.399	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.029	0.003	19.361	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.855	0.954	16.279	0.182	0.182	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.855	-0.923	18.991	-0.283	-0.283	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.006	0.010	22.226	0.023	0.023	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.037	0.025	23.996	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.044	-0.024	22.931	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.002	-0.003	26.248	0.018	0.018	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.748	-0.875	27.708	-0.392	-0.392	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.012	0.002	28.943	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.061	-0.016	29.881	0.034	0.034	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.028	-0.015	29.293	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.023	-0.008	30.427	0.047	0.047	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.010	0.002	30.572	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.820	-0.912	33.067	-0.225	-0.225	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.043	0.013	36.142	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.834	0.914	38.277	0.237	0.237	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.876	-0.948	35.292	-0.271	-0.271	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.035	-0.015	33.970	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.027	-0.004	36.412	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.859	-0.926	39.404	-0.213	-0.213	0.000	0.000	0.000	0.000
42	A	41	ASN	0	0.025	0.001	35.950	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.837	0.920	36.777	0.225	0.225	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.003	0.006	32.970	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	44	TRP	0	0.036	0.023	29.165	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.071	-0.054	31.891	0.013	0.013	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.857	-0.929	28.995	-0.386	-0.386	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.094	0.047	21.149	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.050	0.028	25.435	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.830	-0.897	27.238	-0.360	-0.360	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.003	0.004	24.463	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.814	-0.921	20.571	-0.853	-0.853	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.026	-0.023	24.214	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.048	-0.033	26.149	0.023	0.023	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.012	-0.005	28.871	0.016	0.016	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.809	-0.908	23.532	-0.638	-0.638	0.000	0.000	0.000	0.000
57	A	56	HIS	0	0.037	0.007	26.774	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.033	0.028	22.811	0.011	0.011	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.024	-0.015	22.043	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	59	TRP	0	-0.041	-0.024	24.162	0.017	0.017	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.842	-0.922	25.589	-0.479	-0.479	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.006	0.009	19.739	0.019	0.019	0.000	0.000	0.000	0.000
63	A	62	MET	0	0.029	0.020	23.648	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.795	0.863	25.382	0.410	0.410	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.843	0.925	24.324	0.485	0.485	0.000	0.000	0.000	0.000
66	A	65	CYS	0	-0.077	-0.025	22.024	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.034	-0.010	24.461	0.009	0.009	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.031	-0.005	25.302	0.021	0.021	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.002	-0.021	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.651	-0.824	31.470	-0.379	-0.379	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.858	-0.880	33.514	-0.293	-0.293	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.015	-0.033	29.272	0.007	0.007	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.053	-0.012	28.774	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.002	-0.009	30.995	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.010	0.022	33.929	0.019	0.019	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.009	-0.012	35.986	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.805	0.901	32.892	0.312	0.312	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.001	-0.029	33.267	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.031	-0.004	30.782	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.847	0.913	27.818	0.369	0.369	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.815	-0.872	27.926	-0.346	-0.346	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.810	0.901	28.035	0.337	0.337	0.000	0.000	0.000	0.000
83	A	82	TRP	0	-0.018	-0.020	19.695	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.001	-0.009	23.602	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.039	0.001	23.516	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.038	0.009	21.244	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.011	-0.010	19.207	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.785	0.878	18.632	0.449	0.449	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.015	-0.031	19.281	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.045	0.039	15.356	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	90	PRO	0	0.011	-0.004	13.507	-0.126	-0.126	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.836	0.925	14.283	0.562	0.562	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.013	-0.016	16.413	0.078	0.078	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.011	0.007	10.390	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.000	-0.001	11.912	0.174	0.174	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.006	0.006	12.913	0.118	0.118	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.084	0.046	14.804	-0.133	-0.133	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.027	0.017	15.633	-0.054	-0.054	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.031	-0.019	9.968	-0.174	-0.174	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.808	-0.896	10.552	-2.427	-2.427	0.000	0.000	0.000	0.000
101	A	100	TRP	0	0.033	0.004	12.917	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.038	0.029	16.230	0.015	0.015	0.000	0.000	0.000	0.000
103	A	102	HIS	0	-0.024	-0.011	12.655	0.007	0.007	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.026	-0.009	12.102	0.028	0.028	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.765	-0.859	14.778	-0.744	-0.744	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.013	-0.005	16.561	0.073	0.073	0.000	0.000	0.000	0.000
107	A	106	TRP	0	-0.046	-0.028	9.161	0.058	0.058	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.776	0.866	11.095	1.583	1.583	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.915	0.967	17.649	0.790	0.790	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.027	0.012	20.099	0.067	0.067	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.031	-0.010	18.053	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.027	0.001	17.322	0.015	0.015	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.908	0.944	11.620	1.111	1.111	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.825	0.909	12.342	0.632	0.632	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.023	0.000	8.768	-0.132	-0.132	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.010	-0.004	12.238	0.234	0.234	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.038	0.014	14.505	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.787	-0.885	16.511	-0.505	-0.505	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.972	-0.981	14.725	-0.793	-0.793	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.037	-0.016	14.709	0.078	0.078	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.027	-0.010	17.890	0.033	0.033	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.777	-0.872	20.808	-0.414	-0.414	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.811	-0.898	19.118	-0.638	-0.638	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.042	0.019	17.496	0.005	0.005	0.000	0.000	0.000	0.000
125	A	124	TRP	0	0.014	0.020	21.073	0.028	0.028	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.844	-0.924	24.562	-0.331	-0.331	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.864	-0.939	20.016	-0.620	-0.620	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.050	-0.051	22.560	0.028	0.028	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.832	0.922	25.202	0.398	0.398	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.822	0.901	27.919	0.373	0.373	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.823	0.909	22.000	0.590	0.590	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.018	0.017	27.293	0.005	0.005	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.016	-0.005	29.247	0.012	0.012	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.912	-0.921	30.385	-0.288	-0.288	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.065	-0.021	24.230	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.010	0.001	30.234	0.014	0.014	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.082	0.043	31.026	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	137	GLN	0	0.061	0.021	31.165	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.789	0.897	28.648	0.328	0.328	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.028	-0.016	25.747	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	140	LEU	0	-0.019	-0.010	27.447	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.859	0.919	29.004	0.220	0.220	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.903	-0.954	25.530	-0.333	-0.333	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.160	-0.068	22.646	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.801	0.891	23.935	0.255	0.255	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.015	0.018	26.698	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.771	-0.827	28.636	-0.167	-0.167	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.012	-0.021	30.931	0.015	0.015	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.018	0.013	30.069	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	149	CYS	0	-0.007	-0.007	32.679	0.022	0.022	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.005	0.017	33.563	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.009	-0.006	35.125	0.012	0.012	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.846	-0.928	37.357	-0.215	-0.215	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.768	-0.852	40.967	-0.168	-0.168	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.065	0.047	43.928	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.034	0.020	47.001	0.007	0.007	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.087	-0.027	44.141	0.006	0.006	0.000	0.000	0.000	0.000
158	A	157	THR	0	0.013	-0.031	47.027	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.007	0.014	43.316	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.858	-0.920	45.707	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	160	HIS	0	0.036	-0.003	42.113	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.034	0.024	39.202	0.005	0.005	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.880	0.950	42.461	0.136	0.136	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.892	0.946	44.152	0.164	0.164	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.009	-0.004	39.345	0.000	0.000	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.920	0.974	40.972	0.147	0.147	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.985	-1.000	42.628	-0.135	-0.135	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.015	-0.012	43.058	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.041	-0.004	36.384	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.861	-0.903	37.404	-0.166	-0.166	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.066	-0.054	34.887	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.024	-0.009	32.508	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.041	-0.011	34.824	0.017	0.017	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.004	-0.010	35.281	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.021	-0.015	36.642	0.011	0.011	0.000	0.000	0.000	0.000
176	A	175	PRO	0	0.018	0.043	37.497	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.015	-0.011	36.833	0.007	0.007	0.000	0.000	0.000	0.000
178	A	177	TRP	0	0.006	-0.016	39.469	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.809	0.900	33.970	0.261	0.261	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.032	0.002	41.619	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.793	-0.911	40.134	-0.195	-0.195	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.834	0.909	42.905	0.197	0.197	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.039	0.020	45.995	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.005	0.017	43.632	0.007	0.007	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.070	-0.052	43.420	0.006	0.006	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.066	0.033	47.462	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.837	-0.903	46.904	-0.146	-0.146	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.860	0.941	42.004	0.189	0.189	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.895	-0.956	48.000	-0.155	-0.155	0.000	0.000	0.000	0.000
190	A	189	GLY	0	-0.003	-0.003	49.306	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.043	-0.006	49.946	0.003	0.003	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.889	0.928	51.421	0.104	0.104	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.829	-0.900	52.366	-0.139	-0.139	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.144	-0.102	47.274	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.069	0.025	51.964	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.844	-0.915	54.473	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.870	0.927	50.633	0.146	0.146	0.000	0.000	0.000	0.000
198	A	197	MET	0	-0.024	-0.004	51.386	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.033	0.028	54.130	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.974	-0.977	56.817	-0.111	-0.111	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.835	0.900	49.174	0.144	0.144	0.000	0.000	0.000	0.000
202	A	201	TYR	0	-0.013	-0.018	50.017	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.019	0.007	56.925	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.842	-0.915	58.708	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.843	-0.888	61.043	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	205	THR	0	0.032	-0.008	56.407	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.098	-0.029	59.082	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.006	-0.023	61.279	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.072	0.022	55.930	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.799	-0.881	58.269	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.044	0.047	59.576	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	PHE	0	0.002	-0.017	51.573	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.036	-0.019	53.909	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.061	-0.039	55.185	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.037	-0.018	55.378	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.049	-0.034	49.541	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	TRP	0	0.062	0.025	51.103	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.841	0.903	52.725	0.094	0.094	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.035	-0.017	49.043	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	HIS	0	-0.011	-0.013	46.622	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.835	-0.948	48.579	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.021	0.009	48.988	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.015	-0.019	42.582	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.798	0.931	45.741	0.104	0.104	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.980	-0.984	46.911	-0.110	-0.110	0.000	0.000	0.000	0.000
226	A	225	HIS	0	-0.097	-0.050	44.575	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.023	-0.013	43.154	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	227	CYS	0	-0.087	0.003	41.351	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.022	-0.006	39.482	0.009	0.009	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.013	-0.010	38.057	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.025	0.035	40.034	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.802	-0.877	35.394	-0.249	-0.249	0.000	0.000	0.000	0.000
233	A	232	HIS	0	0.051	0.024	38.213	0.010	0.010	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.026	0.000	37.490	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.010	-0.010	38.155	0.011	0.011	0.000	0.000	0.000	0.000
236	A	235	LEU	0	0.000	0.010	37.590	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.785	-0.909	38.877	-0.151	-0.151	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.041	-0.014	39.723	0.007	0.007	0.000	0.000	0.000	0.000
239	A	238	SER	0	-0.001	0.006	42.679	0.008	0.008	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.014	-0.003	45.276	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	TYR	0	-0.072	-0.069	47.997	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	TYR	0	-0.017	-0.007	51.462	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.061	-0.026	53.978	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	ASP	-1	-0.816	-0.904	56.414	-0.072	-0.072	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.793	-0.892	59.122	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	245	ASN	0	-0.032	-0.027	60.521	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.839	0.915	58.305	0.081	0.081	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.033	0.021	56.922	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.770	0.854	58.544	0.076	0.076	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.014	0.006	61.261	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.032	-0.020	55.995	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	251	HIS	0	-0.017	0.004	56.489	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.926	-0.971	58.436	-0.082	-0.082	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.754	0.864	60.078	0.086	0.086	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.001	0.003	55.894	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	PHE	0	-0.029	-0.005	57.682	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.079	-0.041	59.881	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.004	-0.017	58.483	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.847	-0.884	59.445	-0.087	-0.087	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.867	0.928	55.708	0.107	0.107	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.035	0.026	54.460	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.042	-0.044	55.216	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	GLN	0	-0.021	-0.026	48.512	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.895	-0.954	52.405	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.766	-0.842	54.628	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	265	ILE	0	0.039	0.024	49.548	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.002	-0.003	49.379	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.783	-0.858	51.012	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	268	TYR	0	-0.026	-0.033	51.612	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.834	0.890	45.649	0.149	0.149	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.028	-0.009	48.950	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	271	PHE	0	-0.001	-0.013	50.080	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	MET	0	0.039	0.020	49.680	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	MET	0	-0.018	0.009	43.415	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	274	VAL	0	-0.017	-0.011	47.663	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	GLN	0	0.038	0.011	49.983	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	PHE	0	0.048	0.010	46.008	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	GLY	0	-0.010	0.006	46.456	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.853	0.898	47.462	0.092	0.092	0.000	0.000	0.000	0.000
280	A	279	MET	0	0.008	0.018	49.151	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	ASN	0	0.034	0.004	43.933	0.001	0.001	0.000	0.000	0.000	0.000
282	A	281	GLN	0	-0.037	-0.019	46.662	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	GLU	-1	-0.973	-0.984	48.518	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	283	THR	0	-0.045	-0.016	46.465	0.002	0.002	0.000	0.000	0.000	0.000
285	A	284	ASN	0	-0.081	-0.030	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	TRP	0	0.024	0.017	42.425	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.037	-0.012	36.283	0.005	0.005	0.000	0.000	0.000	0.000
288	A	287	THR	0	-0.001	-0.006	39.700	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	288	GLN	0	0.006	0.008	33.350	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	289	LEU	0	0.018	0.008	36.469	0.004	0.004	0.000	0.000	0.000	0.000
291	A	290	HIS	1	0.806	0.875	30.806	0.269	0.269	0.000	0.000	0.000	0.000
292	A	291	ILE	0	0.009	-0.006	34.612	0.005	0.005	0.000	0.000	0.000	0.000
293	A	292	GLY	0	0.004	-0.023	33.901	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.009	-0.008	33.554	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.031	-0.011	34.644	0.016	0.016	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.891	0.923	34.753	0.257	0.257	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.912	-0.967	36.588	-0.221	-0.221	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.007	0.009	35.522	0.010	0.010	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.908	0.957	32.830	0.310	0.310	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.760	-0.884	37.380	-0.194	-0.194	0.000	0.000	0.000	0.000
301	A	300	SER	0	-0.031	-0.024	37.844	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	LEU	0	-0.031	-0.001	33.018	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.037	0.039	37.674	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	LYS	1	0.882	0.919	40.216	0.182	0.182	0.000	0.000	0.000	0.000
305	A	304	THR	0	-0.075	-0.029	39.329	0.008	0.008	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.047	-0.032	35.006	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.010	0.028	38.922	0.002	0.002	0.000	0.000	0.000	0.000
308	A	307	PRO	0	0.004	-0.010	37.677	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.817	-0.868	33.548	-0.311	-0.311	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.008	-0.010	33.126	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	310	GLY	0	0.037	0.010	30.394	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.070	-0.038	31.144	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	312	ASP	-1	-0.829	-0.908	32.143	-0.279	-0.279	0.000	0.000	0.000	0.000
314	A	313	ILE	0	-0.038	-0.013	30.917	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	314	SER	0	0.058	0.029	30.064	0.004	0.004	0.000	0.000	0.000	0.000
316	A	315	THR	0	-0.033	-0.021	32.057	0.005	0.005	0.000	0.000	0.000	0.000
317	A	316	ASN	0	0.059	0.022	33.080	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	317	PHE	0	-0.094	-0.040	34.702	0.013	0.013	0.000	0.000	0.000	0.000
319	A	318	LEU	0	0.023	0.013	36.042	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	ARG	1	0.919	0.961	39.411	0.114	0.114	0.000	0.000	0.000	0.000
321	A	320	ILE	0	0.047	0.017	35.815	0.003	0.003	0.000	0.000	0.000	0.000
322	A	321	ALA	0	0.022	0.009	40.023	0.004	0.004	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.870	-0.942	41.543	-0.085	-0.085	0.000	0.000	0.000	0.000
324	A	323	GLY	0	-0.032	-0.004	43.739	0.005	0.005	0.000	0.000	0.000	0.000
325	A	324	LEU	0	0.037	0.013	38.822	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	ARG	1	0.869	0.936	43.504	0.082	0.082	0.000	0.000	0.000	0.000
327	A	326	TYR	0	-0.022	-0.021	45.844	0.006	0.006	0.000	0.000	0.000	0.000
328	A	327	PHE	0	0.050	0.012	42.660	0.003	0.003	0.000	0.000	0.000	0.000
329	A	328	LEU	0	0.000	-0.008	40.820	0.002	0.002	0.000	0.000	0.000	0.000
330	A	329	ASN	0	-0.066	-0.040	44.909	0.007	0.007	0.000	0.000	0.000	0.000
331	A	330	GLU	-1	-0.820	-0.862	48.001	-0.084	-0.084	0.000	0.000	0.000	0.000
332	A	331	PHE	0	-0.032	-0.022	45.903	0.003	0.003	0.000	0.000	0.000	0.000
333	A	332	ASP	-1	-0.876	-0.930	45.464	-0.082	-0.082	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.009	-0.006	44.943	0.005	0.005	0.000	0.000	0.000	0.000
335	A	334	LYS	1	0.799	0.897	46.177	0.082	0.082	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.013	0.015	43.165	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	336	LYS	1	0.909	0.968	38.896	0.133	0.133	0.000	0.000	0.000	0.000
338	A	337	ILE	0	0.002	0.003	38.384	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	338	VAL	0	0.020	0.015	32.500	0.001	0.001	0.000	0.000	0.000	0.000
340	A	339	LEU	0	-0.030	-0.009	34.104	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	340	TYR	0	-0.002	-0.022	28.923	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	341	VAL	0	0.006	0.000	29.782	0.013	0.013	0.000	0.000	0.000	0.000
343	A	342	LEU	0	-0.022	0.006	28.453	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.817	-0.885	28.440	-0.292	-0.292	0.000	0.000	0.000	0.000
345	A	344	PRO	0	0.025	0.011	24.912	0.022	0.022	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.053	-0.044	27.513	0.022	0.022	0.000	0.000	0.000	0.000
347	A	346	HIS	0	-0.018	-0.016	29.966	0.027	0.027	0.000	0.000	0.000	0.000
348	A	347	LEU	0	-0.011	-0.002	25.898	0.011	0.011	0.000	0.000	0.000	0.000
349	A	348	PRO	0	0.011	0.021	29.751	0.012	0.012	0.000	0.000	0.000	0.000
350	A	349	THR	0	0.016	0.026	32.296	0.015	0.015	0.000	0.000	0.000	0.000
351	A	350	ILE	0	0.041	0.023	30.647	0.009	0.009	0.000	0.000	0.000	0.000
352	A	351	SER	0	-0.016	-0.021	30.541	0.002	0.002	0.000	0.000	0.000	0.000
353	A	352	THR	0	-0.072	-0.051	32.809	0.012	0.012	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.017	-0.011	35.943	0.008	0.008	0.000	0.000	0.000	0.000
355	A	354	ALA	0	0.001	-0.013	34.174	0.006	0.006	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.827	0.916	33.741	0.073	0.073	0.000	0.000	0.000	0.000
357	A	356	ALA	0	-0.073	-0.038	36.720	0.010	0.010	0.000	0.000	0.000	0.000
358	A	357	PHE	0	-0.025	0.003	39.510	0.005	0.005	0.000	0.000	0.000	0.000
359	A	358	PRO	0	0.050	0.023	39.176	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	359	ASN	0	-0.035	-0.009	39.223	0.000	0.000	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.022	-0.006	36.397	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	361	TYR	0	-0.004	-0.008	33.078	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.000	-0.001	28.823	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.046	0.017	29.489	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	364	ALA	0	-0.039	-0.013	24.160	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	365	PRO	0	0.015	-0.006	21.288	0.015	0.015	0.000	0.000	0.000	0.000
367	A	366	TRP	0	-0.006	-0.008	24.344	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	367	TRP	0	0.072	0.025	25.834	0.002	0.002	0.000	0.000	0.000	0.000
369	A	368	PHE	0	-0.046	-0.019	23.661	-0.048	-0.048	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.040	-0.031	22.177	-0.051	-0.051	0.000	0.000	0.000	0.000
371	A	370	ASP	-1	-0.890	-0.938	20.289	-0.721	-0.721	0.000	0.000	0.000	0.000
372	A	371	SER	0	0.064	0.021	16.819	-0.072	-0.072	0.000	0.000	0.000	0.000
373	A	372	PRO	0	0.057	0.017	12.399	0.134	0.134	0.000	0.000	0.000	0.000
374	A	373	PHE	0	-0.025	-0.006	14.663	0.106	0.106	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.037	0.014	16.323	0.100	0.100	0.000	0.000	0.000	0.000
376	A	375	MET	0	-0.012	-0.013	17.070	0.067	0.067	0.000	0.000	0.000	0.000
377	A	376	GLU	-1	-0.788	-0.880	14.058	-0.376	-0.376	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.054	-0.024	17.502	0.104	0.104	0.000	0.000	0.000	0.000
379	A	378	HIS	0	0.007	-0.003	20.605	0.041	0.041	0.000	0.000	0.000	0.000
380	A	379	LEU	0	0.000	0.000	18.882	0.046	0.046	0.000	0.000	0.000	0.000
381	A	380	LYS	1	0.814	0.897	15.860	0.250	0.250	0.000	0.000	0.000	0.000
382	A	381	TYR	0	0.022	0.009	21.938	0.038	0.038	0.000	0.000	0.000	0.000
383	A	382	LEU	0	0.040	0.024	25.004	0.026	0.026	0.000	0.000	0.000	0.000
384	A	383	ALA	0	-0.041	-0.025	24.278	0.020	0.020	0.000	0.000	0.000	0.000
385	A	384	SER	0	-0.116	-0.051	26.247	0.024	0.024	0.000	0.000	0.000	0.000
386	A	385	VAL	0	-0.024	-0.016	28.036	0.014	0.014	0.000	0.000	0.000	0.000
387	A	386	ASP	-1	-0.799	-0.884	30.211	-0.101	-0.101	0.000	0.000	0.000	0.000
388	A	387	LEU	0	-0.051	-0.030	29.844	0.011	0.011	0.000	0.000	0.000	0.000
389	A	388	LEU	0	0.019	0.006	22.259	-0.011	-0.011	0.000	0.000	0.000	0.000
390	A	389	TYR	0	-0.021	-0.031	26.844	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	390	ASN	0	-0.013	-0.001	28.664	0.003	0.003	0.000	0.000	0.000	0.000
392	A	391	LEU	0	-0.056	-0.016	24.302	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	392	ALA	0	0.021	0.008	28.507	0.000	0.000	0.000	0.000	0.000	0.000
394	A	393	GLY	0	0.058	0.007	26.678	0.009	0.009	0.000	0.000	0.000	0.000
395	A	394	MET	0	-0.124	-0.039	21.722	-0.023	-0.023	0.000	0.000	0.000	0.000
396	A	395	VAL	0	0.038	0.017	24.671	0.021	0.021	0.000	0.000	0.000	0.000
397	A	396	THR	0	-0.040	-0.053	23.804	-0.045	-0.045	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.813	-0.920	25.087	-0.411	-0.411	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.042	-0.016	25.085	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	399	ARG	1	0.875	0.925	26.967	0.410	0.410	0.000	0.000	0.000	0.000
401	A	400	LYS	1	0.782	0.889	22.365	0.721	0.721	0.000	0.000	0.000	0.000
402	A	401	LEU	0	0.049	0.027	25.800	-0.033	-0.033	0.000	0.000	0.000	0.000
403	A	402	LEU	0	0.015	0.012	22.453	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	403	SER	0	0.040	0.024	21.236	-0.022	-0.022	0.000	0.000	0.000	0.000
405	A	404	PHE	0	0.029	0.030	21.259	-0.047	-0.047	0.000	0.000	0.000	0.000
406	A	405	GLY	0	0.035	0.020	21.085	0.007	0.007	0.000	0.000	0.000	0.000
407	A	406	SER	0	-0.034	-0.036	16.938	-0.020	-0.020	0.000	0.000	0.000	0.000
408	A	407	ARG	1	0.877	0.920	17.101	0.619	0.619	0.000	0.000	0.000	0.000
409	A	408	THR	0	0.021	-0.010	18.767	0.006	0.006	0.000	0.000	0.000	0.000
410	A	409	GLU	-1	-0.874	-0.924	13.753	-1.034	-1.034	0.000	0.000	0.000	0.000
411	A	410	MET	0	-0.007	0.007	13.481	0.044	0.044	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.062	0.020	14.892	0.024	0.024	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.870	0.931	17.202	0.425	0.425	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.814	0.939	9.812	1.226	1.226	0.000	0.000	0.000	0.000
415	A	414	VAL	0	0.023	0.018	13.088	0.070	0.070	0.000	0.000	0.000	0.000
416	A	415	LEU	0	-0.004	0.013	14.476	0.101	0.101	0.000	0.000	0.000	0.000
417	A	416	SER	0	-0.019	-0.054	15.054	0.073	0.073	0.000	0.000	0.000	0.000
418	A	417	ASN	0	0.033	0.017	11.387	0.222	0.222	0.000	0.000	0.000	0.000
419	A	418	VAL	0	-0.015	-0.004	13.754	0.124	0.124	0.000	0.000	0.000	0.000
420	A	419	VAL	0	0.000	-0.011	16.782	0.072	0.072	0.000	0.000	0.000	0.000
421	A	420	GLY	0	0.028	0.013	15.663	0.054	0.054	0.000	0.000	0.000	0.000
422	A	421	GLU	-1	-0.816	-0.883	15.256	0.063	0.063	0.000	0.000	0.000	0.000
423	A	422	MET	0	-0.018	-0.002	16.684	0.049	0.049	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.052	-0.010	19.229	0.025	0.025	0.000	0.000	0.000	0.000
425	A	424	GLU	-1	-0.880	-0.959	15.384	0.608	0.608	0.000	0.000	0.000	0.000
426	A	425	LYS	1	0.798	0.905	18.146	-0.076	-0.076	0.000	0.000	0.000	0.000
427	A	426	GLY	0	-0.026	-0.012	21.206	-0.013	-0.013	0.000	0.000	0.000	0.000
428	A	427	GLN	0	-0.042	-0.031	22.687	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	428	ILE	0	0.003	-0.007	22.688	-0.024	-0.024	0.000	0.000	0.000	0.000
430	A	429	PRO	0	0.025	0.022	23.983	0.025	0.025	0.000	0.000	0.000	0.000
431	A	430	ILE	0	0.018	-0.015	21.229	-0.012	-0.012	0.000	0.000	0.000	0.000
432	A	431	LYS	1	0.795	0.884	23.878	-0.037	-0.037	0.000	0.000	0.000	0.000
433	A	432	GLU	-1	-0.737	-0.877	26.779	0.027	0.027	0.000	0.000	0.000	0.000
434	A	433	ALA	0	-0.001	0.020	21.612	-0.023	-0.023	0.000	0.000	0.000	0.000
435	A	434	ARG	1	0.798	0.866	22.217	-0.086	-0.086	0.000	0.000	0.000	0.000
436	A	435	GLU	-1	-0.838	-0.905	23.688	-0.024	-0.024	0.000	0.000	0.000	0.000
437	A	436	LEU	0	-0.039	-0.002	23.732	-0.019	-0.019	0.000	0.000	0.000	0.000
438	A	437	VAL	0	-0.007	-0.016	19.354	-0.028	-0.028	0.000	0.000	0.000	0.000
439	A	438	LYS	1	0.848	0.907	22.798	0.076	0.076	0.000	0.000	0.000	0.000
440	A	439	HIS	0	-0.014	0.011	24.942	-0.012	-0.012	0.000	0.000	0.000	0.000
441	A	440	VAL	0	0.004	-0.005	23.811	-0.013	-0.013	0.000	0.000	0.000	0.000
442	A	441	SER	0	-0.054	-0.042	22.067	-0.040	-0.040	0.000	0.000	0.000	0.000
443	A	442	TYR	0	-0.085	-0.064	24.150	-0.010	-0.010	0.000	0.000	0.000	0.000
444	A	443	ASP	-1	-0.797	-0.883	27.450	-0.122	-0.122	0.000	0.000	0.000	0.000
445	A	444	GLY	0	0.013	0.015	29.466	0.008	0.008	0.000	0.000	0.000	0.000
446	A	445	PRO	0	0.054	0.019	27.421	0.006	0.006	0.000	0.000	0.000	0.000
447	A	446	LYS	1	0.800	0.879	30.743	0.166	0.166	0.000	0.000	0.000	0.000
448	A	447	ALA	0	-0.012	-0.001	32.836	0.006	0.006	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.038	0.008	32.768	0.008	0.008	0.000	0.000	0.000	0.000
450	A	449	PHE	0	-0.010	-0.016	31.948	0.005	0.005	0.000	0.000	0.000	0.000
451	A	450	PHE	0	-0.011	0.002	32.899	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)