FMO DATABASE

FMODB ID: NN3ZQ

Calculation Name: 3KHZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KHZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5HF23

Base Structure: X-ray

Registration Date: 2023-09-20

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	432
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7157500.687713
FMO2-HF: Nuclear repulsion	6985155.601762
FMO2-HF: Total energy	-172345.085951
FMO2-MP2: Total energy	-172845.773014

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:SER)

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

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.
-9.24	-3.526	0.99	-2.391	-4.312	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.002

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	TRP	0	0.032	-0.003	2.652	-0.705	1.967	0.736	-1.310	-2.097	-0.005
4	A	3	LYS	1	0.849	0.928	3.205	-4.518	-3.068	0.207	-0.567	-1.091	0.004
5	A	4	GLU	-1	-0.962	-0.975	5.045	-1.053	-1.053	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.903	0.931	6.976	1.214	1.214	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.027	0.014	7.878	0.082	0.082	0.000	0.000	0.000	0.000
8	A	7	GLN	0	-0.072	-0.042	8.836	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.050	-0.029	10.673	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.050	-0.060	13.090	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.897	-0.919	12.280	0.238	0.238	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.880	-0.952	15.323	0.026	0.026	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.048	-0.009	17.465	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.036	0.026	13.282	0.005	0.005	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.010	-0.012	17.721	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.068	-0.046	20.035	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.699	-0.782	20.946	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.010	0.022	19.555	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.875	0.928	22.402	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.001	0.003	25.231	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.032	0.016	23.710	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.045	-0.033	23.596	0.002	0.002	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.021	-0.008	27.482	0.001	0.001	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.063	-0.007	29.848	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.923	-0.966	31.562	0.011	0.011	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.066	-0.045	30.223	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.013	-0.009	33.296	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.755	0.852	35.637	0.006	0.006	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.874	-0.954	37.830	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.760	-0.874	41.423	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.094	-0.045	43.304	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.779	0.889	43.127	0.002	0.002	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.013	0.028	42.693	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.118	-0.091	43.298	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.931	-0.972	43.267	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.869	-0.900	42.013	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.015	-0.015	39.292	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.026	0.026	38.849	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.063	0.038	35.971	0.001	0.001	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.016	0.016	39.179	0.003	0.003	0.000	0.000	0.000	0.000
41	A	40	PRO	0	-0.044	-0.046	38.553	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.001	0.010	36.457	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	PRO	0	0.009	-0.014	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.798	0.878	32.875	0.026	0.026	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.924	0.960	33.940	0.007	0.007	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.021	0.012	29.144	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.010	0.017	28.872	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.782	-0.868	29.759	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.045	-0.033	25.098	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.012	-0.006	22.071	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	TYR	0	0.015	-0.019	26.267	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.996	-0.988	28.713	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.046	-0.028	22.382	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.041	0.029	24.240	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.002	0.004	25.281	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.652	0.773	22.252	0.066	0.066	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.821	-0.871	21.809	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.035	-0.004	23.665	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.071	-0.026	19.326	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	THR	0	0.005	0.000	25.462	0.010	0.010	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.038	-0.026	27.098	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	61	HIS	0	-0.032	-0.014	29.355	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.787	-0.858	31.384	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.003	-0.007	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.788	-0.866	35.882	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	65	HIS	0	-0.073	-0.054	36.358	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.023	0.002	35.713	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.018	0.005	31.525	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.039	0.021	30.342	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.708	0.828	26.577	0.075	0.075	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.004	0.001	23.152	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.877	-0.918	24.290	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.016	0.005	20.613	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.021	0.016	21.205	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.800	0.872	21.755	0.196	0.196	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.007	-0.001	23.405	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	76	ASN	0	0.004	0.007	25.679	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	ASP	-1	-0.777	-0.865	22.939	-0.160	-0.160	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.022	0.003	23.893	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	79	LEU	0	0.032	0.019	16.965	0.002	0.002	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.008	0.006	21.473	0.007	0.007	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.066	-0.046	16.618	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.007	0.017	20.830	0.004	0.004	0.000	0.000	0.000	0.000
84	A	83	CYS	0	-0.042	-0.011	21.739	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	HIS	1	0.801	0.868	23.837	0.003	0.003	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.012	-0.001	25.413	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.822	-0.873	27.852	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.042	-0.014	28.553	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	VAL	0	0.071	0.038	31.064	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.058	0.009	33.290	0.003	0.003	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.011	0.028	34.058	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.001	0.003	35.112	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.863	-0.944	38.225	0.036	0.036	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.004	0.008	37.184	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	TRP	0	0.015	0.007	30.029	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.929	-0.950	33.362	0.048	0.048	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.029	-0.025	31.416	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.014	-0.016	34.056	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	PRO	0	-0.014	-0.003	32.022	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.063	0.010	31.158	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	GLU	-1	-0.911	-0.931	32.315	0.016	0.016	0.000	0.000	0.000	0.000
102	A	101	PRO	0	-0.030	-0.012	26.834	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.002	0.017	27.429	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.005	-0.002	21.907	0.009	0.009	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.028	-0.019	22.973	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.892	-0.963	19.951	0.124	0.124	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.799	-0.891	16.332	0.303	0.303	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.035	-0.004	18.315	0.025	0.025	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.001	0.014	20.046	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.001	-0.003	22.764	0.005	0.005	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.041	0.010	26.052	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	111	ARG	1	0.709	0.865	27.056	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.051	0.014	26.565	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.094	-0.064	22.723	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.085	-0.057	20.161	0.013	0.013	0.000	0.000	0.000	0.000
116	A	115	ASP	-1	-0.826	-0.893	22.069	0.009	0.009	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.740	-0.892	21.717	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.829	0.940	22.118	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.018	0.007	19.901	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.028	-0.025	17.073	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.046	0.032	17.582	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.001	-0.005	17.883	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	122	ALA	0	-0.037	-0.018	13.702	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.013	-0.002	14.075	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.004	-0.035	15.943	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.037	-0.063	14.188	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.047	-0.009	11.888	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	127	ILE	0	0.012	0.011	12.781	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.849	0.925	15.874	0.130	0.130	0.000	0.000	0.000	0.000
130	A	129	ILE	0	0.002	-0.007	10.526	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.071	-0.035	11.002	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.782	-0.895	14.187	-0.210	-0.210	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.742	-0.819	16.329	-0.171	-0.171	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.124	-0.045	10.128	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	134	ASN	0	-0.088	-0.045	15.627	0.017	0.017	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.019	0.003	13.612	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.839	-0.909	16.982	-0.172	-0.172	0.000	0.000	0.000	0.000
138	A	137	TRP	0	-0.023	-0.026	16.034	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.760	0.871	19.020	0.244	0.244	0.000	0.000	0.000	0.000
140	A	139	LYS	1	0.857	0.946	18.973	0.229	0.229	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.755	0.840	21.268	0.103	0.103	0.000	0.000	0.000	0.000
142	A	141	ILE	0	-0.001	-0.022	17.201	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	142	HIS	0	0.007	0.000	21.483	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.027	-0.004	20.496	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.034	-0.017	22.522	0.007	0.007	0.000	0.000	0.000	0.000
146	A	145	ILE	0	0.002	-0.003	24.355	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLY	0	0.038	0.008	26.986	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.096	-0.083	29.610	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.750	-0.894	32.397	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.865	-0.914	32.853	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.994	-0.980	33.829	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	SER	0	-0.130	-0.058	33.574	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.741	-0.874	31.694	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.010	-0.007	27.293	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.872	0.928	31.114	0.019	0.019	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.067	-0.034	29.462	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.026	-0.011	35.294	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.754	-0.875	34.601	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.749	0.815	36.384	0.034	0.034	0.000	0.000	0.000	0.000
160	A	159	TYR	0	0.079	0.043	29.448	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	PHE	0	0.049	0.007	28.323	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.842	0.930	34.383	0.030	0.030	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.092	-0.060	36.664	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	GLU	-1	-0.844	-0.862	32.111	-0.059	-0.059	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.796	-0.855	29.749	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.003	-0.003	29.748	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	PRO	0	-0.026	-0.006	24.522	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.010	-0.036	24.643	0.007	0.007	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.012	-0.005	19.748	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	GLY	0	0.021	-0.014	20.289	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	170	PHE	0	-0.054	-0.020	17.687	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.092	0.037	20.544	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	PRO	0	-0.075	-0.024	20.555	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	ASP	-1	-0.876	-0.942	22.558	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.002	0.015	26.139	0.004	0.004	0.000	0.000	0.000	0.000
176	A	175	GLU	-1	-0.997	-0.992	27.602	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.105	-0.053	30.059	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.033	0.019	26.617	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.036	-0.015	23.889	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.009	-0.004	27.782	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.024	-0.009	26.636	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.885	-0.926	27.964	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.826	0.915	30.724	0.050	0.050	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.032	33.870	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.052	-0.044	36.943	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.002	-0.007	39.579	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.059	-0.012	43.177	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.017	-0.021	45.612	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.723	-0.819	49.337	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.046	-0.021	52.628	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.002	-0.017	55.588	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.038	0.019	58.797	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.098	-0.073	62.324	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.818	0.920	65.313	0.008	0.008	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.025	-0.001	67.604	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.046	-0.028	70.946	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.874	-0.942	73.899	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.928	-0.959	76.705	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.069	-0.036	74.216	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.936	-0.960	79.199	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.956	-0.984	78.437	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.002	0.012	74.170	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.858	-0.935	74.884	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.003	-0.010	70.516	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.854	-0.914	70.861	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.048	-0.020	63.066	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.010	0.009	67.013	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.015	-0.018	62.934	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.035	-0.012	56.455	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.807	0.886	56.545	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.007	-0.020	52.998	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.026	0.019	49.676	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.871	-0.926	48.168	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.756	0.841	47.693	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.043	-0.033	42.801	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.003	-0.020	38.380	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.009	0.008	38.014	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.021	0.032	42.841	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.031	-0.013	45.214	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.909	-0.954	46.941	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.019	-0.025	48.979	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.022	0.000	52.485	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.795	-0.879	55.656	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.007	-0.004	59.331	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.859	0.933	62.416	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.011	-0.010	65.681	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.001	0.009	68.578	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.028	-0.025	71.943	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.810	0.915	74.333	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.869	-0.916	77.229	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.099	-0.072	77.558	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	MET	0	0.027	0.017	72.209	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.015	-0.007	72.701	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.891	-0.934	72.350	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.066	0.028	69.185	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.012	0.006	68.044	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.023	-0.012	67.499	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.892	-0.953	67.685	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.049	-0.024	60.516	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.936	-0.977	62.986	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	241	TYR	0	-0.064	-0.032	62.828	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.007	-0.017	58.426	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.000	0.013	57.873	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.904	-0.953	57.942	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.069	-0.019	58.331	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.109	-0.063	55.593	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.081	-0.037	53.146	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.014	0.018	52.792	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.057	-0.043	53.437	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.058	0.020	55.833	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.859	-0.916	58.318	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.018	-0.006	61.770	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.025	-0.017	64.485	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.027	-0.020	66.719	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.902	-0.951	70.188	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.085	-0.050	72.645	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.039	0.032	74.902	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.056	-0.025	68.984	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.015	0.005	67.413	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.034	-0.033	63.255	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.010	0.021	62.765	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.005	-0.006	57.796	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.006	-0.006	54.805	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.839	-0.910	52.372	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.002	-0.012	50.391	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.816	0.908	40.935	0.032	0.032	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.055	0.054	43.228	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.037	-0.040	39.088	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.046	0.016	35.907	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.018	-0.006	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.023	-0.014	35.650	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.852	-0.911	37.246	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.012	-0.006	39.117	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.029	-0.020	40.905	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.039	-0.007	38.157	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.036	-0.031	41.574	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.006	0.003	44.260	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.027	0.010	48.101	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.061	0.029	49.749	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.047	0.023	52.605	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.025	-0.023	50.793	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.006	-0.007	51.305	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.003	0.015	55.872	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.004	-0.013	56.962	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.825	0.926	57.644	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	PHE	0	0.023	0.023	59.627	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.040	0.013	61.906	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.047	-0.028	62.721	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.104	-0.050	64.712	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.032	-0.005	67.413	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.059	-0.034	69.798	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.006	-0.009	66.750	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.727	-0.868	69.548	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.028	-0.033	69.973	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.027	-0.006	67.472	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.066	0.038	65.463	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.032	0.021	65.167	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.017	-0.010	65.859	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.010	0.006	58.593	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.044	0.024	60.887	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.004	0.003	61.163	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.034	-0.014	56.353	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	SER	0	0.032	0.016	56.808	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.020	-0.024	56.623	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.872	0.957	57.941	0.016	0.016	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.042	-0.064	54.808	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.013	0.007	52.368	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.022	0.005	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.022	-0.010	50.804	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.034	0.004	49.837	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.855	-0.918	44.717	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.004	-0.003	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.065	0.025	44.861	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.901	-0.935	47.363	-0.033	-0.033	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.838	0.916	49.569	0.024	0.024	0.000	0.000	0.000	0.000
316	A	316	MET	0	-0.006	0.009	50.125	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.019	0.021	51.717	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	MET	0	-0.093	-0.059	46.895	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.876	0.944	44.640	0.037	0.037	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.004	-0.006	39.299	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.044	-0.038	37.738	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	THR	0	-0.005	-0.007	34.593	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.938	-0.970	33.535	-0.079	-0.079	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.006	-0.001	29.708	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.068	-0.016	30.672	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.005	0.013	32.744	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	ASP	-1	-0.831	-0.915	35.704	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.011	-0.011	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.036	-0.005	39.402	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.027	-0.021	42.139	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ASN	0	-0.019	-0.013	43.400	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ILE	0	-0.008	-0.008	45.355	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.046	0.025	46.853	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.031	-0.011	47.595	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.012	0.012	51.136	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	THR	0	-0.007	-0.010	54.672	0.000	0.000	0.000	0.000	0.000	0.000
337	A	337	TYR	0	0.001	-0.004	57.877	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.806	-0.869	61.661	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.016	-0.003	64.807	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.940	-0.977	67.121	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.110	-0.087	62.511	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.015	0.013	63.776	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.027	0.007	61.151	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.081	-0.030	54.511	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.015	0.001	53.516	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.022	0.008	50.728	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.048	-0.025	47.029	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.020	-0.023	42.740	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.010	0.019	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.014	-0.008	38.050	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.004	-0.017	38.706	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	PRO	0	0.015	0.022	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.840	-0.928	34.186	-0.040	-0.040	0.000	0.000	0.000	0.000
354	A	354	GLY	0	0.010	-0.002	35.917	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.051	-0.027	38.809	0.002	0.002	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.776	-0.875	41.679	-0.028	-0.028	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.005	-0.009	43.385	0.002	0.002	0.000	0.000	0.000	0.000
358	A	358	GLU	-1	-0.865	-0.936	45.333	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.814	0.895	48.278	0.028	0.028	0.000	0.000	0.000	0.000
360	A	360	ALA	0	-0.020	-0.011	48.181	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	MET	0	-0.006	-0.001	48.387	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	ASP	-1	-0.893	-0.941	51.175	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.764	0.876	51.518	0.024	0.024	0.000	0.000	0.000	0.000
364	A	364	PHE	0	0.010	0.006	53.108	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	ALA	0	0.046	0.002	55.000	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	ASN	0	-0.059	-0.045	56.668	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.874	-0.894	57.144	-0.020	-0.020	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.003	0.000	56.748	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLN	0	-0.026	-0.007	59.894	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.111	-0.060	62.356	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	TYR	0	-0.050	-0.029	61.233	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.019	0.026	64.719	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	PHE	0	-0.005	-0.010	59.118	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	GLU	-1	-0.834	-0.895	59.395	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	375	VAL	0	0.011	0.007	52.831	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.878	0.941	54.118	0.013	0.013	0.000	0.000	0.000	0.000
377	A	377	LEU	0	0.039	0.018	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	GLY	0	0.032	0.017	47.850	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.853	0.915	38.429	0.023	0.023	0.000	0.000	0.000	0.000
380	A	380	VAL	0	0.068	0.032	41.908	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.033	-0.009	35.064	0.005	0.005	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.055	0.035	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	PRO	0	0.033	0.025	34.346	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	HIS	0	-0.102	-0.050	30.416	0.003	0.003	0.000	0.000	0.000	0.000
385	A	385	TYR	0	0.047	0.025	21.624	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	VAL	0	0.003	-0.013	25.759	0.008	0.008	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.797	-0.885	21.748	-0.061	-0.061	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.829	0.897	20.735	0.033	0.033	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.057	-0.024	21.347	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	390	ASP	-1	-0.717	-0.841	19.765	-0.166	-0.166	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.004	-0.009	18.268	-0.017	-0.017	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.015	-0.005	13.873	-0.054	-0.054	0.000	0.000	0.000	0.000
393	A	393	VAL	0	0.034	0.031	15.027	-0.040	-0.040	0.000	0.000	0.000	0.000
394	A	394	GLN	0	-0.053	-0.029	15.150	-0.029	-0.029	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.843	0.925	11.943	0.418	0.418	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.047	0.033	10.552	-0.152	-0.152	0.000	0.000	0.000	0.000
397	A	397	VAL	0	-0.005	-0.003	10.904	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	398	THR	0	-0.106	-0.052	8.533	0.093	0.093	0.000	0.000	0.000	0.000
399	A	399	ALA	0	0.053	0.027	6.334	-0.062	-0.062	0.000	0.000	0.000	0.000
400	A	400	TYR	0	0.010	0.000	6.253	-0.063	-0.063	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.862	0.920	8.150	0.359	0.359	0.000	0.000	0.000	0.000
402	A	402	ASN	0	-0.062	-0.028	3.468	0.692	0.841	0.001	-0.023	-0.126	0.000
403	A	403	GLN	0	-0.066	-0.050	3.202	1.172	2.271	0.048	-0.383	-0.764	-0.001
404	A	404	THR	0	-0.053	-0.008	5.360	0.123	0.149	-0.001	0.000	-0.025	0.000
405	A	440	HIS	0	0.065	0.022	29.910	0.003	0.003	0.000	0.000	0.000	0.000
406	A	441	GLN	0	-0.046	-0.012	25.885	0.004	0.004	0.000	0.000	0.000	0.000
407	A	442	LYS	1	0.851	0.916	31.315	-0.044	-0.044	0.000	0.000	0.000	0.000
408	A	443	ASN	0	-0.042	-0.049	30.008	0.001	0.001	0.000	0.000	0.000	0.000
409	A	444	GLU	-1	-0.753	-0.848	25.615	0.053	0.053	0.000	0.000	0.000	0.000
410	A	445	TYR	0	-0.018	-0.016	21.303	0.004	0.004	0.000	0.000	0.000	0.000
411	A	446	ILE	0	0.006	0.021	17.031	0.007	0.007	0.000	0.000	0.000	0.000
412	A	447	THR	0	-0.015	-0.031	16.037	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	448	LYS	1	0.863	0.927	15.099	-0.130	-0.130	0.000	0.000	0.000	0.000
414	A	449	LYS	1	0.877	0.906	10.955	-0.348	-0.348	0.000	0.000	0.000	0.000
415	A	450	GLN	0	0.006	0.028	11.708	0.091	0.091	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.063	0.051	13.046	0.012	0.012	0.000	0.000	0.000	0.000
417	A	452	PHE	0	0.062	0.030	10.586	-0.044	-0.044	0.000	0.000	0.000	0.000
418	A	453	ASN	0	0.021	0.020	7.907	0.521	0.521	0.000	0.000	0.000	0.000
419	A	454	ALA	0	0.039	0.024	8.666	-0.099	-0.099	0.000	0.000	0.000	0.000
420	A	455	THR	0	0.013	0.000	10.609	-0.112	-0.112	0.000	0.000	0.000	0.000
421	A	456	SER	0	-0.016	-0.032	5.047	0.036	0.036	0.000	0.000	0.000	0.000
422	A	457	ILE	0	-0.060	-0.016	6.204	-0.501	-0.501	0.000	0.000	0.000	0.000
423	A	458	TYR	0	0.070	0.031	7.926	-0.191	-0.191	0.000	0.000	0.000	0.000
424	A	459	LEU	0	-0.007	0.009	7.132	-0.097	-0.097	0.000	0.000	0.000	0.000
425	A	460	GLU	-1	-0.848	-0.909	4.020	-5.670	-5.352	-0.001	-0.108	-0.209	-0.001
426	A	461	ALA	0	-0.004	0.006	7.461	0.081	0.081	0.000	0.000	0.000	0.000
427	A	462	ILE	0	0.050	0.027	10.670	0.067	0.067	0.000	0.000	0.000	0.000
428	A	463	TYR	0	0.055	0.023	9.360	0.032	0.032	0.000	0.000	0.000	0.000
429	A	464	SER	0	-0.102	-0.069	9.792	0.128	0.128	0.000	0.000	0.000	0.000
430	A	465	LEU	0	-0.014	-0.002	11.768	0.061	0.061	0.000	0.000	0.000	0.000
431	A	466	CYS	0	0.006	0.024	14.939	0.065	0.065	0.000	0.000	0.000	0.000
432	A	467	VAL	0	-0.020	0.011	13.714	0.030	0.030	0.000	0.000	0.000	0.000

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