FMO DATABASE

FMODB ID: VRM91

Calculation Name: 1Y7E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y7E

Chain ID: A

ChEMBL ID:

UniProt ID: P0C925

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7302100.438358
FMO2-HF: Nuclear repulsion	7140503.308406
FMO2-HF: Total energy	-161597.129952
FMO2-MP2: Total energy	-162072.579954

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-15.803	-6.316	5.443	-4.743	-10.182	0.025

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.026

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	6	PRO	0	0.070	0.022	2.398	-3.801	-0.241	1.650	-1.536	-3.674	0.014
4	A	7	TRP	0	0.017	0.019	3.679	-2.361	-2.245	0.039	0.070	-0.225	0.001
5	A	8	ILE	0	-0.018	-0.017	4.600	-0.920	-0.741	-0.001	-0.012	-0.166	0.000
6	A	9	TYR	0	-0.055	-0.024	2.597	-5.339	-2.720	2.039	-1.428	-3.229	0.000
7	A	10	LEU	0	-0.009	0.031	7.365	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.024	-0.044	10.020	-0.313	-0.313	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.821	-0.920	13.751	0.649	0.649	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.895	-0.917	16.689	0.410	0.410	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.817	-0.904	12.141	1.158	1.158	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.825	0.900	11.390	-0.901	-0.901	0.000	0.000	0.000	0.000
13	A	16	ASN	0	-0.030	-0.032	14.566	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.005	0.017	16.566	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.009	0.001	11.779	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.005	-0.004	16.152	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.047	-0.029	18.540	-0.086	-0.086	0.000	0.000	0.000	0.000
18	A	21	PHE	0	0.020	0.011	17.636	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	22	SER	0	0.055	0.012	18.131	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.850	-0.909	20.133	0.288	0.288	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.096	-0.043	23.476	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	25	TYR	0	0.009	-0.016	20.184	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.816	0.890	22.716	-0.330	-0.330	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.933	0.970	24.876	-0.247	-0.247	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.015	0.001	24.931	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.038	0.022	23.839	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.084	-0.052	27.047	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.894	0.961	29.324	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.046	-0.020	30.289	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.802	0.889	29.936	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	34	THR	0	0.035	0.013	31.426	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.754	-0.858	32.543	0.091	0.091	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.760	0.837	33.581	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.802	-0.864	34.138	0.111	0.111	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.005	-0.013	28.872	0.007	0.007	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.014	0.006	31.853	0.006	0.006	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.009	-0.002	33.863	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.026	-0.007	27.145	0.002	0.002	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.008	0.003	30.500	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.033	-0.001	31.697	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.856	-0.927	35.201	0.102	0.102	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.761	0.867	27.138	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	46	ALA	0	0.035	0.019	32.922	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.883	0.971	33.939	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.852	0.940	35.315	-0.123	-0.123	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.006	-0.007	30.465	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.034	-0.041	34.602	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	PHE	0	-0.039	-0.011	30.592	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.039	-0.026	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.004	-0.013	39.370	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.023	0.017	40.572	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.924	-0.962	41.905	0.047	0.047	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.943	-0.963	44.959	0.064	0.064	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.837	0.926	41.434	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.944	0.970	45.292	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.034	-0.038	45.045	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.033	0.006	39.397	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.034	0.000	40.744	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.018	-0.006	36.307	0.004	0.004	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.017	-0.014	34.574	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.826	-0.889	35.644	0.075	0.075	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.791	0.906	32.711	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.006	-0.009	35.511	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.018	-0.008	35.139	0.006	0.006	0.000	0.000	0.000	0.000
65	A	68	TYR	0	-0.016	-0.045	36.171	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	THR	0	0.054	0.029	36.810	0.005	0.005	0.000	0.000	0.000	0.000
67	A	70	CYS	0	-0.028	0.020	37.601	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	ARG	1	0.978	0.962	39.104	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.849	-0.908	39.001	0.066	0.066	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.866	0.930	36.128	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	74	SER	0	-0.017	-0.041	33.769	0.004	0.004	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.026	-0.025	32.458	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.038	0.006	32.808	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	PHE	0	-0.002	0.004	30.421	0.005	0.005	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.011	-0.011	31.158	0.001	0.001	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.027	0.027	29.392	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	ILE	0	-0.030	-0.021	32.181	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.059	0.029	32.475	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.772	0.874	31.189	-0.108	-0.108	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.004	-0.001	31.674	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.054	0.028	35.119	0.002	0.002	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.050	0.031	34.921	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.800	-0.912	36.085	0.026	0.026	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.934	-0.976	34.231	0.025	0.025	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.010	0.007	31.750	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	MET	0	-0.070	-0.037	30.599	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	ASN	0	0.031	0.007	24.808	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.016	0.001	26.666	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.039	-0.017	20.785	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.028	-0.014	23.930	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.083	0.049	23.611	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	95	HIS	1	0.744	0.873	24.762	-0.117	-0.117	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.018	0.005	27.116	0.014	0.014	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.776	-0.874	29.596	0.090	0.090	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.001	0.005	27.090	0.010	0.010	0.000	0.000	0.000	0.000
96	A	99	PRO	0	0.006	0.008	28.317	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.776	0.885	31.232	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.054	-0.040	34.420	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.712	-0.836	38.053	0.059	0.059	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.021	0.006	40.595	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.853	0.919	44.138	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.075	0.022	46.815	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.018	0.024	49.448	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.077	-0.037	47.784	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.047	0.032	49.738	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.013	-0.003	51.792	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.769	-0.885	52.781	0.031	0.031	0.000	0.000	0.000	0.000
108	A	111	GLU	-1	-0.828	-0.904	51.818	0.029	0.029	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.032	-0.025	54.246	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.900	-0.946	55.846	0.028	0.028	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.001	0.008	50.853	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.024	0.025	51.649	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	PHE	0	-0.012	-0.019	47.081	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.025	0.027	44.317	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.793	0.872	45.989	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.034	0.014	40.736	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	ASN	0	-0.111	-0.053	41.516	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.007	0.012	37.030	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	TYR	0	0.005	0.009	32.763	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.079	0.030	31.877	0.007	0.007	0.000	0.000	0.000	0.000
121	A	124	GLY	0	-0.037	-0.016	29.840	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.003	0.006	29.776	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.873	0.915	26.385	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.950	0.955	31.790	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.074	0.043	29.109	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.026	-0.030	27.208	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	TRP	0	0.002	-0.014	31.483	0.005	0.005	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.031	0.005	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.054	-0.029	36.704	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.003	0.004	33.498	0.005	0.005	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.021	-0.013	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.004	0.012	35.641	0.006	0.006	0.000	0.000	0.000	0.000
133	A	136	SER	0	-0.016	-0.026	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ILE	0	-0.046	-0.010	38.334	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.807	0.863	34.419	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.039	0.009	40.316	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.005	0.021	42.236	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.006	-0.018	44.828	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	PHE	0	0.001	-0.001	46.929	0.001	0.001	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.015	0.014	51.402	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.945	0.958	54.860	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	145	ASN	0	-0.114	-0.071	57.828	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.003	0.002	54.307	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.917	-0.946	53.612	0.046	0.046	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.823	0.913	43.726	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.006	0.005	48.947	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.894	-0.950	42.854	0.074	0.074	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.042	-0.018	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.021	-0.036	37.913	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.017	0.010	41.573	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.007	0.011	39.272	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.794	-0.854	34.992	0.118	0.118	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.028	-0.040	37.775	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.917	-0.961	39.871	0.096	0.096	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.104	-0.060	41.794	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.781	-0.882	41.877	0.073	0.073	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.077	-0.007	42.851	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	VAL	0	0.008	-0.007	39.150	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	PHE	0	-0.016	-0.008	41.110	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	163	VAL	0	0.031	0.009	40.198	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.004	0.011	39.180	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	165	PRO	0	-0.019	-0.015	41.263	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.834	-0.908	39.390	0.040	0.040	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.062	-0.036	42.596	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.023	-0.004	41.224	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	ASN	0	-0.039	-0.032	43.572	0.002	0.002	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.008	-0.004	38.687	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.845	0.920	42.913	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	192	ILE	0	0.022	0.014	41.179	0.001	0.001	0.000	0.000	0.000	0.000
170	A	193	LEU	0	-0.015	-0.005	44.295	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	194	ILE	0	-0.019	-0.032	46.069	0.003	0.003	0.000	0.000	0.000	0.000
172	A	195	GLY	0	0.007	0.007	48.466	0.001	0.001	0.000	0.000	0.000	0.000
173	A	196	SER	0	-0.006	-0.015	51.457	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	LEU	0	0.000	-0.007	54.323	0.000	0.000	0.000	0.000	0.000	0.000
175	A	198	PRO	0	0.017	0.014	57.756	0.001	0.001	0.000	0.000	0.000	0.000
176	A	199	ILE	0	0.030	0.032	60.414	0.001	0.001	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.940	-0.973	62.898	0.024	0.024	0.000	0.000	0.000	0.000
178	A	201	THR	0	0.043	0.025	64.873	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	202	LYS	1	0.896	0.946	67.677	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	203	GLU	-1	-0.846	-0.910	64.552	0.023	0.023	0.000	0.000	0.000	0.000
181	A	204	LYS	1	0.907	0.928	63.858	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.062	-0.028	59.273	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	LYS	1	0.898	0.936	60.821	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	207	VAL	0	0.017	0.025	55.289	0.001	0.001	0.000	0.000	0.000	0.000
185	A	208	LYS	1	0.818	0.906	55.422	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	209	LEU	0	0.012	0.004	56.873	0.001	0.001	0.000	0.000	0.000	0.000
187	A	210	ALA	0	-0.001	0.009	58.040	0.001	0.001	0.000	0.000	0.000	0.000
188	A	211	THR	0	-0.001	-0.021	52.171	0.002	0.002	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.015	-0.017	54.389	0.002	0.002	0.000	0.000	0.000	0.000
190	A	213	GLN	0	-0.049	-0.026	56.140	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.022	0.030	52.809	0.001	0.001	0.000	0.000	0.000	0.000
192	A	215	ILE	0	0.014	0.001	50.822	0.002	0.002	0.000	0.000	0.000	0.000
193	A	216	LYS	1	0.912	0.969	53.270	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	217	GLU	-1	-0.917	-0.966	56.265	0.039	0.039	0.000	0.000	0.000	0.000
195	A	218	LYS	1	0.899	0.966	48.964	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	219	TYR	0	-0.015	-0.031	46.932	0.002	0.002	0.000	0.000	0.000	0.000
197	A	220	LYS	1	0.811	0.899	52.522	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	221	ILE	0	0.000	0.013	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	222	GLU	-1	-0.834	-0.899	54.374	0.033	0.033	0.000	0.000	0.000	0.000
200	A	223	GLU	-1	-0.783	-0.895	54.799	0.034	0.034	0.000	0.000	0.000	0.000
201	A	224	GLU	-1	-0.961	-0.980	54.534	0.029	0.029	0.000	0.000	0.000	0.000
202	A	225	ASP	-1	-0.776	-0.892	52.985	0.040	0.040	0.000	0.000	0.000	0.000
203	A	226	PHE	0	-0.050	-0.046	48.944	0.001	0.001	0.000	0.000	0.000	0.000
204	A	227	VAL	0	-0.021	0.015	49.673	0.001	0.001	0.000	0.000	0.000	0.000
205	A	228	SER	0	-0.049	-0.030	49.593	0.001	0.001	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.027	-0.024	47.540	0.001	0.001	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.764	-0.846	41.481	0.058	0.058	0.000	0.000	0.000	0.000
208	A	231	ILE	0	-0.014	0.002	42.368	0.003	0.003	0.000	0.000	0.000	0.000
209	A	232	GLU	-1	-0.799	-0.891	35.785	0.078	0.078	0.000	0.000	0.000	0.000
210	A	233	ILE	0	-0.082	-0.040	38.229	0.002	0.002	0.000	0.000	0.000	0.000
211	A	234	VAL	0	0.063	0.018	32.711	0.001	0.001	0.000	0.000	0.000	0.000
212	A	235	PRO	0	-0.005	0.010	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.013	0.007	32.834	0.007	0.007	0.000	0.000	0.000	0.000
214	A	237	GLY	0	-0.019	-0.006	32.430	0.002	0.002	0.000	0.000	0.000	0.000
215	A	238	THR	0	-0.008	-0.012	29.395	0.002	0.002	0.000	0.000	0.000	0.000
216	A	239	ALA	0	0.006	0.017	24.643	0.001	0.001	0.000	0.000	0.000	0.000
217	A	240	LYS	1	0.925	0.946	24.907	-0.170	-0.170	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.782	-0.848	21.329	0.344	0.344	0.000	0.000	0.000	0.000
219	A	242	VAL	0	-0.031	-0.038	18.766	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	243	GLY	0	0.054	0.027	18.344	0.035	0.035	0.000	0.000	0.000	0.000
221	A	244	PHE	0	-0.017	-0.023	19.077	0.006	0.006	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.877	-0.934	14.851	0.415	0.415	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.833	0.912	17.366	-0.232	-0.232	0.000	0.000	0.000	0.000
224	A	247	ALA	0	0.050	0.029	13.410	0.033	0.033	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.030	-0.013	13.799	0.072	0.072	0.000	0.000	0.000	0.000
226	A	249	ILE	0	0.019	0.017	16.997	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	250	GLY	0	0.021	0.019	19.608	0.000	0.000	0.000	0.000	0.000	0.000
228	A	251	ALA	0	-0.047	-0.042	22.160	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	252	TYR	0	0.041	-0.007	24.334	0.002	0.002	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.033	0.020	26.219	0.003	0.003	0.000	0.000	0.000	0.000
231	A	254	GLN	0	-0.020	-0.015	19.479	0.020	0.020	0.000	0.000	0.000	0.000
232	A	255	ASP	-1	-0.868	-0.957	21.646	0.128	0.128	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.652	-0.851	21.589	0.131	0.131	0.000	0.000	0.000	0.000
234	A	257	LYS	1	0.863	0.964	22.671	-0.127	-0.127	0.000	0.000	0.000	0.000
235	A	258	ILE	0	-0.008	-0.004	16.589	0.014	0.014	0.000	0.000	0.000	0.000
236	A	259	CYS	0	-0.032	0.004	19.462	0.037	0.037	0.000	0.000	0.000	0.000
237	A	260	VAL	0	-0.029	0.024	20.778	0.000	0.000	0.000	0.000	0.000	0.000
238	A	261	PHE	0	-0.017	-0.017	20.976	0.001	0.001	0.000	0.000	0.000	0.000
239	A	262	THR	0	-0.002	-0.034	17.351	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	263	SER	0	-0.022	-0.024	20.419	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	264	LEU	0	0.045	0.031	22.158	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.862	-0.910	21.976	0.224	0.224	0.000	0.000	0.000	0.000
243	A	266	SER	0	-0.081	-0.055	20.313	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	267	ILE	0	0.001	-0.008	22.259	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	268	PHE	0	-0.021	-0.020	25.715	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	269	ASP	-1	-0.792	-0.904	26.646	0.152	0.152	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.055	0.004	23.364	0.017	0.017	0.000	0.000	0.000	0.000
248	A	271	GLU	-1	-0.961	-1.019	24.700	0.197	0.197	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.903	-0.941	27.051	0.118	0.118	0.000	0.000	0.000	0.000
250	A	273	THR	0	0.025	0.012	29.251	0.003	0.003	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.079	0.062	27.666	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	275	ASN	0	-0.029	-0.024	28.027	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	276	LYS	1	0.776	0.872	26.472	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	277	THR	0	0.020	0.009	29.460	0.008	0.008	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.019	0.036	27.407	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	279	ILE	0	0.010	-0.014	28.213	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	CYS	0	0.003	0.010	26.555	0.008	0.008	0.000	0.000	0.000	0.000
258	A	281	PHE	0	-0.042	-0.029	27.795	0.000	0.000	0.000	0.000	0.000	0.000
259	A	282	LEU	0	0.027	0.030	26.843	0.004	0.004	0.000	0.000	0.000	0.000
260	A	283	VAL	0	-0.002	-0.009	29.056	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	284	ASP	-1	-0.762	-0.890	30.541	0.083	0.083	0.000	0.000	0.000	0.000
262	A	285	LYS	1	0.815	0.914	26.606	-0.088	-0.088	0.000	0.000	0.000	0.000
263	A	286	GLU	-1	-0.943	-0.941	32.601	0.047	0.047	0.000	0.000	0.000	0.000
264	A	287	GLU	-1	-0.926	-0.956	35.822	0.052	0.052	0.000	0.000	0.000	0.000
265	A	288	ILE	0	-0.153	-0.095	33.377	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	297	ASP	-1	-0.706	-0.850	34.381	0.067	0.067	0.000	0.000	0.000	0.000
267	A	298	SER	0	-0.006	-0.006	35.858	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	299	ARG	1	0.874	0.908	37.009	-0.030	-0.030	0.000	0.000	0.000	0.000
269	A	300	TYR	0	-0.001	-0.020	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	301	LEU	0	0.028	0.032	31.942	0.001	0.001	0.000	0.000	0.000	0.000
271	A	302	GLU	-1	-0.823	-0.902	36.082	0.028	0.028	0.000	0.000	0.000	0.000
272	A	303	TYR	0	-0.018	0.006	38.872	0.000	0.000	0.000	0.000	0.000	0.000
273	A	304	PHE	0	0.053	0.020	33.045	0.000	0.000	0.000	0.000	0.000	0.000
274	A	305	VAL	0	0.018	0.007	34.827	0.001	0.001	0.000	0.000	0.000	0.000
275	A	306	SER	0	-0.072	-0.054	37.890	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	307	ASP	-1	-0.775	-0.841	41.244	0.049	0.049	0.000	0.000	0.000	0.000
277	A	308	MET	0	0.000	0.003	35.021	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	ILE	0	0.006	0.002	38.054	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	310	PHE	0	-0.013	-0.003	41.743	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	311	LYS	1	0.790	0.881	42.520	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	312	ILE	0	-0.003	0.014	39.433	0.000	0.000	0.000	0.000	0.000	0.000
282	A	313	LYS	1	0.756	0.894	43.922	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	314	LYS	1	0.918	0.931	46.818	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	315	SER	0	-0.016	0.001	49.880	0.000	0.000	0.000	0.000	0.000	0.000
285	A	316	GLU	-1	-0.883	-0.943	48.355	0.026	0.026	0.000	0.000	0.000	0.000
286	A	317	TYR	0	-0.005	0.018	44.211	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	318	ASN	0	0.019	-0.023	46.689	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	319	ASN	0	0.006	0.017	45.459	0.002	0.002	0.000	0.000	0.000	0.000
289	A	320	LEU	0	0.013	0.008	43.847	0.000	0.000	0.000	0.000	0.000	0.000
290	A	321	HIS	0	-0.040	-0.007	42.085	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	322	VAL	0	0.057	0.011	39.116	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	GLN	0	0.002	0.004	38.044	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.860	0.941	37.488	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	325	ALA	0	0.014	0.006	36.277	0.000	0.000	0.000	0.000	0.000	0.000
295	A	326	LEU	0	-0.038	-0.038	33.970	0.002	0.002	0.000	0.000	0.000	0.000
296	A	327	TRP	0	-0.017	-0.005	32.794	0.001	0.001	0.000	0.000	0.000	0.000
297	A	328	ASN	0	-0.103	-0.021	32.278	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	329	SER	0	-0.018	-0.025	29.746	0.001	0.001	0.000	0.000	0.000	0.000
299	A	330	LYS	1	0.909	0.991	23.926	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	331	SER	0	0.000	-0.026	24.906	0.009	0.009	0.000	0.000	0.000	0.000
301	A	332	ILE	0	-0.049	-0.018	18.517	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	333	SER	0	-0.023	0.002	21.234	0.008	0.008	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.010	-0.020	19.908	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	335	ASP	-1	-0.737	-0.871	19.401	0.109	0.109	0.000	0.000	0.000	0.000
305	A	336	VAL	0	-0.001	0.013	16.757	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	337	CYS	0	-0.033	0.007	15.448	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	338	ALA	0	0.077	0.044	16.919	0.039	0.039	0.000	0.000	0.000	0.000
308	A	339	ALA	0	-0.008	-0.006	13.696	0.000	0.000	0.000	0.000	0.000	0.000
309	A	340	ILE	0	0.000	0.003	11.354	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	341	ASN	0	-0.061	-0.051	14.825	0.024	0.024	0.000	0.000	0.000	0.000
311	A	342	PRO	0	0.025	0.036	15.165	0.012	0.012	0.000	0.000	0.000	0.000
312	A	350	GLU	-1	-0.870	-0.947	13.518	-0.255	-0.255	0.000	0.000	0.000	0.000
313	A	351	GLN	0	-0.040	-0.013	11.013	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	352	ASN	0	-0.067	-0.049	11.360	-0.070	-0.070	0.000	0.000	0.000	0.000
315	A	353	ALA	0	0.005	0.020	12.537	0.039	0.039	0.000	0.000	0.000	0.000
316	A	354	PRO	0	0.032	0.024	10.076	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	355	GLN	0	-0.036	-0.035	6.769	0.052	0.052	0.000	0.000	0.000	0.000
318	A	356	LEU	0	0.005	0.002	8.740	0.091	0.091	0.000	0.000	0.000	0.000
319	A	357	GLY	0	-0.059	-0.044	8.452	0.178	0.178	0.000	0.000	0.000	0.000
320	A	358	TYR	0	-0.025	-0.019	2.165	-3.005	-0.169	1.718	-1.825	-2.728	0.010
321	A	359	GLY	0	-0.004	0.003	4.529	-1.101	-1.011	-0.001	-0.009	-0.079	0.000
322	A	360	ILE	0	-0.002	0.021	6.920	-0.045	-0.045	0.000	0.000	0.000	0.000
323	A	361	PRO	0	-0.027	-0.011	10.030	-0.132	-0.132	0.000	0.000	0.000	0.000
324	A	362	ILE	0	-0.039	-0.033	11.348	0.040	0.040	0.000	0.000	0.000	0.000
325	A	363	MET	0	-0.018	-0.005	13.985	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	364	LYS	1	0.937	0.974	16.586	0.109	0.109	0.000	0.000	0.000	0.000
327	A	365	TYR	0	-0.029	-0.021	19.438	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	366	THR	0	-0.066	-0.028	22.231	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	378	ASP	-1	-0.767	-0.886	23.399	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	379	ALA	0	0.032	0.001	20.904	0.000	0.000	0.000	0.000	0.000	0.000
331	A	380	GLU	-1	-0.879	-0.919	20.805	-0.039	-0.039	0.000	0.000	0.000	0.000
332	A	381	LEU	0	0.014	0.018	20.613	0.004	0.004	0.000	0.000	0.000	0.000
333	A	382	VAL	0	0.035	0.010	16.376	0.004	0.004	0.000	0.000	0.000	0.000
334	A	383	SER	0	-0.055	-0.027	17.008	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	384	TYR	0	-0.051	-0.060	17.958	0.000	0.000	0.000	0.000	0.000	0.000
336	A	385	ILE	0	0.083	0.035	14.524	0.021	0.021	0.000	0.000	0.000	0.000
337	A	386	ARG	1	0.956	0.991	12.368	0.367	0.367	0.000	0.000	0.000	0.000
338	A	387	GLN	0	-0.068	-0.026	13.512	0.030	0.030	0.000	0.000	0.000	0.000
339	A	388	LEU	0	-0.016	0.018	15.515	0.032	0.032	0.000	0.000	0.000	0.000
340	A	389	LEU	0	0.057	0.019	11.093	0.052	0.052	0.000	0.000	0.000	0.000
341	A	390	ASN	0	-0.018	-0.023	9.891	0.041	0.041	0.000	0.000	0.000	0.000
342	A	391	LYS	1	0.912	0.972	11.909	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	392	ASN	0	-0.065	-0.048	14.187	0.023	0.023	0.000	0.000	0.000	0.000
344	A	393	ASN	0	-0.071	-0.019	10.117	0.113	0.113	0.000	0.000	0.000	0.000
345	A	394	ILE	0	0.017	0.020	9.542	0.274	0.274	0.000	0.000	0.000	0.000
346	A	395	ALA	0	-0.012	-0.009	4.482	-0.228	-0.141	-0.001	-0.003	-0.081	0.000
347	A	396	TRP	0	-0.023	-0.011	6.372	-0.051	-0.051	0.000	0.000	0.000	0.000
348	A	397	GLN	0	-0.025	-0.030	6.163	-0.464	-0.464	0.000	0.000	0.000	0.000
349	A	398	VAL	0	0.016	0.022	8.439	0.094	0.094	0.000	0.000	0.000	0.000
350	A	399	ALA	0	0.030	0.007	11.621	0.028	0.028	0.000	0.000	0.000	0.000
351	A	400	THR	0	-0.022	-0.008	14.371	0.007	0.007	0.000	0.000	0.000	0.000
352	A	401	LEU	0	-0.017	0.001	17.773	0.013	0.013	0.000	0.000	0.000	0.000
353	A	402	GLY	0	-0.031	-0.015	20.614	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	403	LYS	1	0.914	0.911	23.953	0.009	0.009	0.000	0.000	0.000	0.000
355	A	404	VAL	0	-0.025	0.009	24.707	0.005	0.005	0.000	0.000	0.000	0.000
356	A	405	GLU	-1	-0.845	-0.902	22.930	0.075	0.075	0.000	0.000	0.000	0.000
357	A	406	GLU	-1	-0.825	-0.927	20.123	0.033	0.033	0.000	0.000	0.000	0.000
358	A	407	GLY	0	0.090	0.061	22.048	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	408	GLY	0	-0.120	-0.072	23.163	-0.012	-0.012	0.000	0.000	0.000	0.000
360	A	409	GLY	0	0.073	0.032	24.105	0.001	0.001	0.000	0.000	0.000	0.000
361	A	410	GLY	0	0.028	0.010	24.711	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	411	THR	0	-0.059	-0.042	26.256	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	412	VAL	0	0.027	0.010	26.147	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	413	ALA	0	0.064	0.050	24.308	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	414	LYS	1	0.891	0.932	26.096	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	415	PHE	0	0.055	0.036	29.586	0.004	0.004	0.000	0.000	0.000	0.000
367	A	416	LEU	0	0.002	0.000	26.600	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	417	ALA	0	-0.006	-0.006	28.182	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	418	GLY	0	-0.079	-0.036	30.049	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	419	TYR	0	-0.033	-0.022	33.096	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	420	GLY	0	-0.010	0.000	32.889	0.000	0.000	0.000	0.000	0.000	0.000
372	A	421	ILE	0	-0.049	-0.007	27.912	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	422	ARG	1	0.804	0.878	25.944	0.016	0.016	0.000	0.000	0.000	0.000
374	A	423	THR	0	0.007	0.010	24.424	0.011	0.011	0.000	0.000	0.000	0.000
375	A	424	ILE	0	-0.038	-0.022	18.064	-0.019	-0.019	0.000	0.000	0.000	0.000
376	A	425	ASP	-1	-0.791	-0.895	19.400	0.044	0.044	0.000	0.000	0.000	0.000
377	A	426	MET	0	-0.033	-0.007	14.955	-0.028	-0.028	0.000	0.000	0.000	0.000
378	A	427	GLY	0	0.142	0.091	15.495	0.023	0.023	0.000	0.000	0.000	0.000
379	A	428	PRO	0	-0.052	-0.036	13.102	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	429	ALA	0	0.051	0.017	12.359	-0.058	-0.058	0.000	0.000	0.000	0.000
381	A	430	VAL	0	-0.022	-0.023	14.218	0.060	0.060	0.000	0.000	0.000	0.000
382	A	431	ILE	0	-0.021	-0.009	14.745	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	432	SER	0	-0.017	-0.005	18.686	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	433	MET	0	0.011	0.038	20.737	0.007	0.007	0.000	0.000	0.000	0.000
385	A	434	HIS	0	-0.035	-0.018	22.729	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	435	SER	0	-0.054	-0.032	24.803	-0.011	-0.011	0.000	0.000	0.000	0.000
387	A	436	PRO	0	0.004	-0.017	26.608	0.011	0.011	0.000	0.000	0.000	0.000
388	A	437	MET	0	-0.078	-0.043	24.808	0.004	0.004	0.000	0.000	0.000	0.000
389	A	438	GLU	-1	-0.755	-0.861	21.463	0.163	0.163	0.000	0.000	0.000	0.000
390	A	439	ILE	0	-0.027	-0.020	17.402	0.020	0.020	0.000	0.000	0.000	0.000
391	A	440	THR	0	0.026	0.016	15.614	0.015	0.015	0.000	0.000	0.000	0.000
392	A	441	SER	0	0.055	0.019	10.949	0.019	0.019	0.000	0.000	0.000	0.000
393	A	442	LYS	1	0.840	0.911	13.541	-0.482	-0.482	0.000	0.000	0.000	0.000
394	A	443	PHE	0	0.021	0.011	6.648	0.108	0.108	0.000	0.000	0.000	0.000
395	A	444	ASP	-1	-0.741	-0.889	9.195	0.911	0.911	0.000	0.000	0.000	0.000
396	A	445	LEU	0	-0.033	0.003	11.287	-0.085	-0.085	0.000	0.000	0.000	0.000
397	A	446	TYR	0	0.018	-0.020	13.351	-0.085	-0.085	0.000	0.000	0.000	0.000
398	A	447	ASN	0	-0.031	-0.015	8.206	-0.214	-0.214	0.000	0.000	0.000	0.000
399	A	448	ALA	0	0.054	0.018	11.710	-0.082	-0.082	0.000	0.000	0.000	0.000
400	A	449	TYR	0	-0.023	0.007	14.233	-0.065	-0.065	0.000	0.000	0.000	0.000
401	A	450	LEU	0	-0.030	-0.011	12.556	-0.035	-0.035	0.000	0.000	0.000	0.000
402	A	451	ALA	0	-0.003	0.004	12.826	-0.047	-0.047	0.000	0.000	0.000	0.000
403	A	452	TYR	0	-0.013	-0.042	14.627	-0.047	-0.047	0.000	0.000	0.000	0.000
404	A	453	LYS	1	0.900	0.972	17.829	-0.271	-0.271	0.000	0.000	0.000	0.000
405	A	454	ALA	0	-0.037	-0.016	16.419	-0.029	-0.029	0.000	0.000	0.000	0.000
406	A	455	PHE	0	-0.066	-0.035	18.449	-0.030	-0.030	0.000	0.000	0.000	0.000
407	A	456	TYR	0	-0.006	-0.041	19.957	-0.017	-0.017	0.000	0.000	0.000	0.000
408	A	457	ARG	1	0.856	0.949	22.016	-0.212	-0.212	0.000	0.000	0.000	0.000
409	A	458	GLU	-1	-0.794	-0.834	22.209	0.058	0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)