FMO DATABASE

FMODB ID: 37Q6L

Calculation Name: 3VLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VLD

Chain ID: A

ChEMBL ID:

UniProt ID: P38348

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8213963.675633
FMO2-HF: Nuclear repulsion	8029544.948388
FMO2-HF: Total energy	-184418.727245
FMO2-MP2: Total energy	-184960.687844

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:9:VAL)

Summations of interaction energy for fragment #1(A:9:VAL)

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.
-6.51	-1.287	0.953	-2.1	-4.074	-0.009

Interaction energy analysis for fragmet #1(A:9:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.024

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	11	ASN	0	0.089	0.046	3.626	-1.567	0.389	0.009	-0.778	-1.187	0.001
4	A	12	LEU	0	-0.024	-0.007	2.759	-1.610	-0.789	0.231	-0.244	-0.807	-0.001
5	A	13	LEU	0	-0.038	-0.025	3.310	-0.748	0.170	0.037	-0.292	-0.663	0.000
6	A	14	THR	0	0.040	0.006	5.919	0.324	0.324	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.024	-0.011	7.910	0.135	0.135	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.025	-0.009	7.998	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.859	-0.949	9.777	-0.328	-0.328	0.000	0.000	0.000	0.000
10	A	18	ASN	0	0.005	0.000	11.787	0.012	0.012	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.884	-0.945	12.565	0.131	0.131	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.018	-0.016	12.796	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	21	ASN	0	-0.074	-0.054	15.677	0.006	0.006	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.850	-0.904	17.687	0.041	0.041	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.955	-0.955	17.871	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.113	-0.069	20.371	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.018	0.005	20.022	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	26	PRO	0	0.007	0.028	16.748	0.004	0.004	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.949	-0.993	18.766	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.950	-0.975	13.386	-0.325	-0.325	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.062	0.040	14.413	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	30	ASN	0	0.016	-0.005	14.553	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.049	-0.036	12.024	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.003	0.012	8.688	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.063	0.037	9.992	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.927	0.971	11.580	0.379	0.379	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.891	0.945	6.980	0.838	0.838	0.000	0.000	0.000	0.000
28	A	36	CYS	0	0.015	0.025	7.148	-0.488	-0.488	0.000	0.000	0.000	0.000
29	A	37	SER	0	0.027	-0.013	7.799	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.050	-0.020	7.986	0.046	0.046	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.061	-0.044	2.801	-2.773	-1.462	0.676	-0.758	-1.229	-0.009
32	A	40	LEU	0	0.028	0.023	5.326	0.045	0.098	-0.001	-0.001	-0.050	0.000
33	A	41	VAL	0	-0.008	-0.005	7.898	0.232	0.232	0.000	0.000	0.000	0.000
34	A	42	THR	0	-0.097	-0.059	6.447	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.049	-0.014	3.866	-0.063	0.101	0.001	-0.027	-0.138	0.000
36	A	44	VAL	0	-0.003	-0.016	7.044	0.041	0.041	0.000	0.000	0.000	0.000
37	A	45	SER	0	-0.019	-0.015	9.397	0.048	0.048	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.022	0.033	8.378	0.001	0.001	0.000	0.000	0.000	0.000
39	A	47	PRO	0	-0.087	-0.038	6.301	0.095	0.095	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.929	-0.974	9.090	0.362	0.362	0.000	0.000	0.000	0.000
41	A	49	MET	0	-0.073	-0.029	9.000	0.255	0.255	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.812	-0.889	12.268	0.099	0.099	0.000	0.000	0.000	0.000
43	A	51	VAL	0	0.041	0.017	12.977	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.795	0.891	15.082	-0.205	-0.205	0.000	0.000	0.000	0.000
45	A	53	PRO	0	-0.029	-0.014	16.097	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.078	0.049	12.261	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.004	0.001	16.100	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.029	0.001	18.601	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.060	-0.030	17.819	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.040	0.009	15.510	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.797	0.894	20.112	0.014	0.014	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.780	0.892	20.917	0.005	0.005	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.009	0.007	20.374	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.029	-0.017	21.822	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.066	-0.061	25.445	0.007	0.007	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.045	-0.019	27.120	0.012	0.012	0.000	0.000	0.000	0.000
57	A	65	ASN	0	-0.066	-0.034	29.088	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.039	-0.021	29.832	0.003	0.003	0.000	0.000	0.000	0.000
59	A	67	SER	0	0.045	0.045	28.484	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	68	TYR	0	0.033	0.006	24.561	0.008	0.008	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.888	-0.948	25.184	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.048	-0.023	22.584	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.015	0.026	18.860	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	72	ASN	0	-0.009	-0.009	19.225	0.012	0.012	0.000	0.000	0.000	0.000
65	A	73	TYR	0	0.054	0.007	19.929	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.844	-0.906	21.249	-0.199	-0.199	0.000	0.000	0.000	0.000
67	A	75	TYR	0	-0.072	-0.057	16.159	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.029	0.025	16.225	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.005	-0.003	17.446	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.872	-0.904	14.675	-0.442	-0.442	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.046	0.029	11.778	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	80	VAL	0	0.002	0.002	13.780	0.008	0.008	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.859	-0.905	16.460	-0.248	-0.248	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.761	0.867	11.870	0.425	0.425	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.022	0.005	11.300	0.024	0.024	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.012	-0.006	13.425	0.055	0.055	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.053	-0.024	15.658	0.034	0.034	0.000	0.000	0.000	0.000
78	A	86	MET	0	-0.088	-0.019	10.926	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	87	ALA	0	0.015	0.013	13.511	0.052	0.052	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.867	-0.932	15.799	0.071	0.071	0.000	0.000	0.000	0.000
81	A	89	PHE	0	0.029	0.000	18.964	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.895	-0.952	22.051	0.044	0.044	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.856	-0.925	17.946	0.156	0.156	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.043	-0.026	19.184	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.038	-0.013	21.578	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.944	-0.981	23.790	0.086	0.086	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.066	-0.017	21.105	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.052	-0.031	21.179	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.042	0.007	26.014	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.049	-0.003	29.321	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.848	-0.914	31.923	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.823	-0.870	28.700	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.009	0.018	26.489	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	102	VAL	0	-0.009	-0.001	30.377	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.814	0.885	32.810	0.011	0.011	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.001	0.006	28.966	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	105	LEU	0	0.000	0.004	30.349	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.793	0.881	32.704	0.035	0.035	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.033	-0.009	32.045	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.877	-0.948	34.643	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	109	ILE	0	-0.022	-0.003	28.687	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.757	-0.868	29.839	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.009	-0.014	25.011	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.029	0.022	25.351	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	113	LYS	1	0.832	0.926	27.065	0.069	0.069	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.032	0.013	23.446	0.001	0.001	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.008	-0.003	22.710	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.027	0.004	23.622	0.004	0.004	0.000	0.000	0.000	0.000
109	A	117	CYS	0	-0.046	-0.023	26.228	0.008	0.008	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.821	0.884	20.087	0.179	0.179	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.001	0.019	22.210	0.001	0.001	0.000	0.000	0.000	0.000
112	A	120	ILE	0	0.002	-0.002	23.573	0.008	0.008	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.787	-0.865	22.212	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.049	-0.040	20.883	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	SER	0	-0.013	-0.016	23.335	0.011	0.011	0.000	0.000	0.000	0.000
116	A	124	GLN	0	-0.070	-0.010	23.344	0.003	0.003	0.000	0.000	0.000	0.000
117	A	125	PRO	0	0.004	-0.013	26.493	0.007	0.007	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.911	0.937	27.058	0.050	0.050	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.018	0.004	29.807	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.082	-0.017	28.386	0.002	0.002	0.000	0.000	0.000	0.000
121	A	129	PHE	0	0.064	0.020	27.705	0.003	0.003	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.026	0.033	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.019	-0.014	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.049	-0.031	35.226	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ASN	0	0.025	-0.008	37.516	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	ILE	0	0.011	0.016	31.512	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	135	ILE	0	0.035	0.017	33.141	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	ASP	-1	-0.714	-0.823	35.733	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.057	-0.024	35.369	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.018	0.012	30.733	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.017	0.005	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.893	-0.929	37.891	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	141	ILE	0	0.014	0.001	34.018	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.012	0.019	34.133	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	143	PHE	0	0.014	-0.007	36.517	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.777	-0.859	39.257	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.837	-0.915	39.639	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.737	0.846	41.341	0.047	0.047	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.011	0.008	35.014	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.948	-0.968	36.365	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	149	ASN	0	-0.067	-0.056	29.504	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.844	-0.924	30.122	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	151	LYS	1	0.873	0.944	21.818	0.196	0.196	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.016	-0.010	27.253	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.017	0.000	29.514	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.051	0.013	27.905	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.092	-0.040	25.819	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.022	-0.005	26.974	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.873	-0.950	30.072	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.900	0.959	23.259	0.149	0.149	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.006	0.000	26.966	0.002	0.002	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.008	-0.007	27.842	0.008	0.008	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.868	-0.931	28.849	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.784	0.903	21.765	0.122	0.122	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.005	-0.002	27.525	0.008	0.008	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.010	-0.055	30.048	0.007	0.007	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.038	-0.008	30.400	0.002	0.002	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.765	-0.879	32.528	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.816	-0.908	34.484	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.076	-0.037	36.132	0.001	0.001	0.000	0.000	0.000	0.000
161	A	169	ILE	0	0.010	0.012	32.719	0.001	0.001	0.000	0.000	0.000	0.000
162	A	170	ARG	1	0.805	0.865	36.151	0.031	0.031	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.921	0.971	38.699	0.015	0.015	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.723	0.840	38.127	0.021	0.021	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.008	0.020	35.802	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	PHE	0	0.009	-0.014	39.345	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.878	-0.935	43.411	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	176	ASN	0	-0.073	-0.046	42.784	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	ASN	0	-0.020	-0.033	40.696	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.002	0.022	43.890	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.001	-0.019	46.408	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	TYR	0	-0.004	0.020	41.469	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	LEU	0	0.067	0.050	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.013	-0.014	45.010	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.096	-0.063	47.314	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.003	-0.003	43.089	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.787	0.885	46.448	0.032	0.032	0.000	0.000	0.000	0.000
178	A	186	GLY	0	-0.039	-0.017	48.082	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.791	0.895	43.854	0.044	0.044	0.000	0.000	0.000	0.000
180	A	188	MET	0	-0.072	-0.029	48.582	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.749	-0.833	44.707	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	190	THR	0	0.030	-0.003	44.192	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.027	-0.013	39.908	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.050	-0.061	40.785	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	PHE	0	-0.017	-0.013	41.997	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.032	0.010	38.842	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.887	0.933	36.715	0.069	0.069	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.024	-0.006	38.383	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	ILE	0	-0.014	0.000	40.839	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.830	-0.901	36.019	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	199	PHE	0	0.018	0.002	35.941	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.027	-0.021	37.374	0.002	0.002	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.034	-0.037	37.491	0.003	0.003	0.000	0.000	0.000	0.000
194	A	202	ILE	0	-0.030	-0.008	32.762	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.770	-0.879	35.553	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.047	-0.023	37.514	0.005	0.005	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.007	0.019	32.574	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.038	-0.020	31.641	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.061	-0.005	37.226	0.004	0.004	0.000	0.000	0.000	0.000
200	A	208	SER	0	-0.027	-0.040	40.849	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	GLY	0	0.020	-0.007	43.459	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	PRO	0	-0.058	-0.055	46.147	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.762	-0.821	41.226	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.008	0.006	45.436	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.806	0.898	46.022	0.026	0.026	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.779	-0.888	48.593	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.029	-0.014	50.049	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	ILE	0	-0.005	0.001	44.881	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.057	0.038	41.720	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	CYS	0	-0.092	-0.025	46.822	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	PHE	0	0.061	0.034	46.885	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	THR	0	-0.043	-0.056	52.297	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.918	0.950	55.750	0.024	0.024	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.859	-0.931	58.161	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.750	-0.836	52.469	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	224	ILE	0	0.011	0.014	53.032	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.006	-0.004	54.799	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.824	0.902	54.506	0.033	0.033	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.006	-0.026	51.271	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.037	-0.020	52.796	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.891	-0.923	55.237	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.826	-0.904	49.247	-0.048	-0.048	0.000	0.000	0.000	0.000
223	A	231	ILE	0	0.012	0.000	50.691	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.009	0.008	43.823	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.002	0.010	46.914	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	PHE	0	0.017	-0.001	48.241	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	ILE	0	0.001	-0.011	45.619	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.787	-0.880	41.835	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	237	LEU	0	0.010	0.015	44.898	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	VAL	0	-0.017	-0.015	47.515	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	ASN	0	-0.053	-0.031	42.654	0.002	0.002	0.000	0.000	0.000	0.000
232	A	240	TYR	0	-0.035	-0.018	42.570	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	TYR	0	0.039	-0.002	44.252	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	THR	0	-0.041	-0.033	44.432	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.835	0.902	38.736	0.066	0.066	0.000	0.000	0.000	0.000
236	A	244	PHE	0	-0.028	-0.005	42.009	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.040	-0.035	44.078	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.004	0.008	40.095	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	GLU	-1	-0.777	-0.891	38.911	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.087	-0.052	41.515	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.745	0.841	43.527	0.046	0.046	0.000	0.000	0.000	0.000
242	A	250	ASN	0	-0.024	-0.005	39.446	0.001	0.001	0.000	0.000	0.000	0.000
243	A	251	GLN	0	-0.036	-0.028	37.436	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.875	-0.910	40.983	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	253	LYS	1	0.795	0.905	39.267	0.043	0.043	0.000	0.000	0.000	0.000
246	A	254	TYR	0	0.005	-0.034	45.465	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	TRP	0	-0.024	-0.005	43.995	0.002	0.002	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.052	0.016	47.356	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	LEU	0	0.018	0.020	49.465	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	ARG	1	0.870	0.934	52.034	0.021	0.021	0.000	0.000	0.000	0.000
251	A	259	HIS	0	-0.098	-0.051	51.107	0.002	0.002	0.000	0.000	0.000	0.000
252	A	260	VAL	0	0.087	0.040	48.727	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.894	0.933	52.174	0.025	0.025	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.805	0.890	54.698	0.024	0.024	0.000	0.000	0.000	0.000
255	A	263	ILE	0	-0.001	0.015	52.441	0.001	0.001	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.031	0.031	51.626	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	PRO	0	-0.003	-0.024	55.525	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	VAL	0	-0.010	0.009	57.103	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	PHE	0	0.057	0.022	51.334	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	ALA	0	-0.010	-0.004	55.987	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	GLN	0	-0.017	-0.017	58.441	0.000	0.000	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.010	-0.001	56.762	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	PHE	0	-0.029	-0.005	54.976	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	GLU	-1	-0.838	-0.910	58.464	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.858	-0.910	62.264	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	274	THR	0	-0.022	-0.064	61.123	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	GLU	-1	-0.937	-0.939	62.797	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	276	ASN	0	-0.127	-0.077	64.662	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	TYR	0	-0.022	-0.008	59.181	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.045	0.037	59.239	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	279	ASP	-1	-0.887	-0.955	55.144	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.014	0.001	54.756	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.785	0.857	54.817	0.035	0.035	0.000	0.000	0.000	0.000
274	A	282	ALA	0	-0.053	-0.010	55.788	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.040	-0.023	50.908	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	SER	0	0.019	0.013	50.487	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	THR	0	0.014	0.003	51.471	0.001	0.001	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.012	-0.010	48.193	0.002	0.002	0.000	0.000	0.000	0.000
279	A	287	CYS	0	0.009	0.028	46.430	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.041	0.021	48.015	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.024	-0.007	51.044	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	GLN	0	-0.014	-0.005	45.561	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	LEU	0	0.021	0.024	48.397	0.001	0.001	0.000	0.000	0.000	0.000
284	A	292	PHE	0	-0.002	-0.027	49.582	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	ALA	0	0.012	0.017	48.889	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	GLU	-1	-0.741	-0.827	45.529	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	295	VAL	0	-0.026	-0.015	49.343	0.002	0.002	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.100	-0.048	52.644	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.819	0.883	49.153	0.040	0.040	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.005	0.016	50.406	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	GLU	-1	-0.892	-0.947	50.928	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	300	GLU	-1	-0.882	-0.941	53.370	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.891	-0.948	57.032	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	302	GLU	-1	-0.930	-0.969	60.500	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	303	TYR	0	0.021	0.011	55.971	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	SER	0	-0.001	-0.003	59.774	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.057	-0.021	56.899	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	PHE	0	0.061	0.019	55.906	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.891	0.943	59.152	0.021	0.021	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.057	-0.021	62.589	0.001	0.001	0.000	0.000	0.000	0.000
301	A	309	MET	0	-0.026	-0.010	55.960	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	ASP	-1	-0.749	-0.817	60.946	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	311	LYS	1	0.808	0.891	62.233	0.021	0.021	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.829	-0.913	65.183	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	313	SER	0	-0.075	-0.042	61.804	0.000	0.000	0.000	0.000	0.000	0.000
306	A	314	LEU	0	-0.020	0.003	57.291	0.000	0.000	0.000	0.000	0.000	0.000
307	A	315	LYS	1	0.759	0.893	61.072	0.025	0.025	0.000	0.000	0.000	0.000
308	A	316	ILE	0	0.033	0.028	58.633	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	GLY	0	-0.022	-0.016	62.127	0.001	0.001	0.000	0.000	0.000	0.000
310	A	318	SER	0	-0.079	-0.051	63.992	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.780	-0.862	60.324	-0.034	-0.034	0.000	0.000	0.000	0.000
312	A	320	ALA	0	0.007	-0.025	62.007	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	LYS	1	0.863	0.924	59.622	0.032	0.032	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.055	0.056	56.104	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	ILE	0	-0.031	-0.001	57.729	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	THR	0	0.050	0.015	53.982	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.822	-0.914	52.912	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	326	TRP	0	0.036	-0.001	53.583	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.009	-0.017	55.466	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.901	-0.945	50.380	-0.046	-0.046	0.000	0.000	0.000	0.000
321	A	329	LEU	0	-0.003	0.021	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	ILE	0	-0.021	0.001	51.335	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	ASN	0	0.016	0.010	53.455	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	PRO	0	0.059	0.026	53.278	0.001	0.001	0.000	0.000	0.000	0.000
325	A	333	GLN	0	0.008	-0.002	56.259	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	TYR	0	-0.043	-0.050	57.688	0.001	0.001	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.005	-0.006	56.450	0.001	0.001	0.000	0.000	0.000	0.000
328	A	336	VAL	0	-0.046	-0.026	60.221	0.001	0.001	0.000	0.000	0.000	0.000
329	A	337	LYS	1	0.802	0.881	61.821	0.024	0.024	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.030	-0.014	62.719	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	HIS	1	0.820	0.905	62.417	0.027	0.027	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.875	0.931	64.413	0.021	0.021	0.000	0.000	0.000	0.000
333	A	341	ASP	-1	-0.894	-0.949	65.909	-0.025	-0.025	0.000	0.000	0.000	0.000
334	A	342	VAL	0	0.042	0.026	62.392	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	VAL	0	0.006	0.003	60.625	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.819	-0.894	62.773	-0.023	-0.023	0.000	0.000	0.000	0.000
337	A	345	ASN	0	-0.127	-0.067	65.561	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	TYR	0	-0.016	-0.018	58.781	0.000	0.000	0.000	0.000	0.000	0.000
339	A	347	PHE	0	0.029	0.016	55.830	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	HIS	0	-0.020	-0.024	59.765	0.002	0.002	0.000	0.000	0.000	0.000
341	A	349	VAL	0	-0.006	0.026	56.333	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	350	SER	0	-0.050	-0.039	56.050	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.059	0.016	51.865	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	TYR	0	0.000	0.013	51.183	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	353	SER	0	0.009	-0.001	52.498	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	ILE	0	0.011	-0.001	48.467	0.001	0.001	0.000	0.000	0.000	0.000
347	A	355	GLY	0	0.061	0.034	49.170	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	MET	0	-0.042	-0.009	50.096	0.002	0.002	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.037	-0.005	52.546	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	ARG	1	0.867	0.943	45.412	0.053	0.053	0.000	0.000	0.000	0.000
351	A	359	ASN	0	-0.014	-0.003	50.160	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	LEU	0	0.003	-0.026	51.651	0.002	0.002	0.000	0.000	0.000	0.000
353	A	361	SER	0	-0.046	-0.044	52.557	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ALA	0	-0.011	0.013	50.858	0.001	0.001	0.000	0.000	0.000	0.000
355	A	363	ASP	-1	-0.759	-0.883	52.699	-0.026	-0.026	0.000	0.000	0.000	0.000
356	A	364	GLU	-1	-0.914	-0.957	56.151	-0.024	-0.024	0.000	0.000	0.000	0.000
357	A	365	GLU	-1	-0.839	-0.893	58.916	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	366	CYS	0	-0.035	-0.014	57.970	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	PHE	0	0.020	0.010	57.312	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	ASN	0	-0.080	-0.065	59.169	0.001	0.001	0.000	0.000	0.000	0.000
361	A	369	ALA	0	-0.018	0.008	62.530	0.001	0.001	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.027	0.014	57.124	0.000	0.000	0.000	0.000	0.000	0.000
363	A	371	ARG	1	0.796	0.885	61.417	0.023	0.023	0.000	0.000	0.000	0.000
364	A	372	ASN	0	-0.046	-0.029	62.354	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	LYS	1	0.834	0.925	61.688	0.027	0.027	0.000	0.000	0.000	0.000
366	A	374	PHE	0	0.005	-0.002	56.170	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	375	SER	0	0.036	0.010	61.644	0.001	0.001	0.000	0.000	0.000	0.000
368	A	376	ALA	0	0.036	-0.004	60.427	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.970	-0.978	60.414	-0.027	-0.027	0.000	0.000	0.000	0.000
370	A	378	ILE	0	0.016	0.004	59.584	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	379	VAL	0	0.025	0.009	55.145	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.031	-0.022	56.399	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	ARG	1	0.892	0.961	57.812	0.033	0.033	0.000	0.000	0.000	0.000
374	A	382	LEU	0	-0.015	0.006	53.792	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	383	PRO	0	0.015	0.002	50.801	0.001	0.001	0.000	0.000	0.000	0.000
376	A	384	TYR	0	-0.010	-0.025	47.357	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	385	LEU	0	0.048	0.048	44.177	0.000	0.000	0.000	0.000	0.000	0.000
378	A	386	GLU	-1	-0.803	-0.927	47.505	-0.050	-0.050	0.000	0.000	0.000	0.000
379	A	387	GLN	0	-0.062	-0.011	50.024	0.002	0.002	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.002	0.007	46.261	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	GLN	0	0.000	0.011	45.919	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.011	0.006	47.842	0.001	0.001	0.000	0.000	0.000	0.000
383	A	391	VAL	0	-0.017	-0.022	50.174	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.796	-0.850	44.360	-0.048	-0.048	0.000	0.000	0.000	0.000
385	A	393	THR	0	0.027	0.009	47.928	0.000	0.000	0.000	0.000	0.000	0.000
386	A	394	LEU	0	-0.038	-0.020	49.375	0.001	0.001	0.000	0.000	0.000	0.000
387	A	395	THR	0	-0.077	-0.038	47.965	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	ARG	1	0.859	0.933	44.093	0.049	0.049	0.000	0.000	0.000	0.000
389	A	397	TYR	0	0.065	0.037	48.808	0.000	0.000	0.000	0.000	0.000	0.000
390	A	398	GLU	-1	-0.771	-0.872	52.041	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	399	TYR	0	-0.021	-0.020	54.409	0.001	0.001	0.000	0.000	0.000	0.000
392	A	400	THR	0	-0.019	-0.016	53.288	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	SER	0	0.029	0.009	52.735	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	LYS	1	0.932	0.965	54.918	0.022	0.022	0.000	0.000	0.000	0.000
395	A	403	PHE	0	-0.014	-0.006	58.332	0.001	0.001	0.000	0.000	0.000	0.000
396	A	404	LEU	0	0.002	-0.005	53.030	0.000	0.000	0.000	0.000	0.000	0.000
397	A	405	LEU	0	-0.033	-0.019	54.909	0.000	0.000	0.000	0.000	0.000	0.000
398	A	406	ASN	0	-0.057	-0.031	58.374	0.000	0.000	0.000	0.000	0.000	0.000
399	A	407	GLU	-1	-0.808	-0.880	61.491	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	408	MET	0	-0.056	0.000	57.259	0.000	0.000	0.000	0.000	0.000	0.000
401	A	409	PRO	0	0.098	0.054	58.852	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	410	LYS	1	0.919	0.937	58.966	0.026	0.026	0.000	0.000	0.000	0.000
403	A	411	VAL	0	0.005	0.014	54.860	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	412	MET	0	0.021	0.030	53.092	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	413	GLY	0	-0.005	-0.005	54.212	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	414	SER	0	-0.035	-0.022	53.813	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	415	LEU	0	0.012	0.024	47.934	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	416	ILE	0	-0.043	-0.023	49.689	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	417	GLY	0	0.024	0.010	50.713	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	418	ASP	-1	-0.874	-0.921	51.393	-0.037	-0.037	0.000	0.000	0.000	0.000
411	A	419	GLY	0	-0.001	0.002	50.108	0.001	0.001	0.000	0.000	0.000	0.000
412	A	420	SER	0	-0.065	-0.065	48.163	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	ALA	0	0.037	0.001	45.557	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	422	GLY	0	-0.004	0.006	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	423	ALA	0	-0.026	-0.010	41.313	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	424	ILE	0	-0.063	-0.020	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	425	ILE	0	0.030	0.004	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	426	ASP	-1	-0.834	-0.886	38.274	-0.070	-0.070	0.000	0.000	0.000	0.000
419	A	427	LEU	0	0.037	0.019	34.565	0.002	0.002	0.000	0.000	0.000	0.000
420	A	428	GLU	-1	-0.753	-0.848	37.920	-0.068	-0.068	0.000	0.000	0.000	0.000
421	A	429	THR	0	-0.053	-0.064	40.689	0.004	0.004	0.000	0.000	0.000	0.000
422	A	430	VAL	0	-0.028	-0.008	38.283	0.003	0.003	0.000	0.000	0.000	0.000
423	A	431	HIS	0	-0.081	-0.036	38.073	0.003	0.003	0.000	0.000	0.000	0.000
424	A	432	TYR	0	-0.014	-0.051	39.670	0.004	0.004	0.000	0.000	0.000	0.000
425	A	433	ARG	1	0.877	0.922	43.286	0.046	0.046	0.000	0.000	0.000	0.000
426	A	434	ASN	0	0.003	-0.016	38.391	0.005	0.005	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.067	-0.038	41.498	0.001	0.001	0.000	0.000	0.000	0.000
428	A	436	ALA	0	0.032	0.007	42.614	0.002	0.002	0.000	0.000	0.000	0.000
429	A	437	LEU	0	-0.055	-0.041	44.318	0.003	0.003	0.000	0.000	0.000	0.000
430	A	438	ARG	1	0.932	0.976	38.599	0.054	0.054	0.000	0.000	0.000	0.000
431	A	439	ASN	0	0.006	-0.001	44.209	0.002	0.002	0.000	0.000	0.000	0.000
432	A	440	LEU	0	-0.020	-0.012	46.401	0.002	0.002	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.034	-0.021	45.576	0.002	0.002	0.000	0.000	0.000	0.000
434	A	442	ASP	-1	-0.876	-0.935	44.000	-0.036	-0.036	0.000	0.000	0.000	0.000
435	A	443	LYS	1	0.752	0.887	47.294	0.028	0.028	0.000	0.000	0.000	0.000
436	A	444	GLY	0	0.011	0.001	50.298	0.002	0.002	0.000	0.000	0.000	0.000
437	A	445	GLU	-1	-0.927	-0.977	51.710	-0.020	-0.020	0.000	0.000	0.000	0.000
438	A	446	GLU	-1	-0.912	-0.962	54.184	-0.017	-0.017	0.000	0.000	0.000	0.000
439	A	447	LYS	1	0.790	0.894	54.634	0.022	0.022	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.002	0.004	51.394	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	449	SER	0	-0.021	-0.013	56.013	0.000	0.000	0.000	0.000	0.000	0.000
442	A	450	VAL	0	-0.008	-0.017	57.089	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	TRP	0	0.007	-0.005	54.488	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	452	TYR	0	0.026	0.027	49.935	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	453	GLU	-1	-0.836	-0.930	51.365	-0.026	-0.026	0.000	0.000	0.000	0.000
446	A	454	PRO	0	-0.079	-0.038	51.049	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	455	LEU	0	0.044	0.016	49.107	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	456	LEU	0	0.025	0.030	46.012	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	457	ARG	1	0.865	0.919	46.143	0.030	0.030	0.000	0.000	0.000	0.000
450	A	458	GLU	-1	-0.785	-0.862	46.125	-0.039	-0.039	0.000	0.000	0.000	0.000
451	A	459	TYR	0	0.067	0.041	39.147	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	460	SER	0	-0.003	-0.005	41.861	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	461	LYS	1	0.792	0.873	41.335	0.037	0.037	0.000	0.000	0.000	0.000
454	A	462	ALA	0	-0.035	-0.009	40.873	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	463	VAL	0	-0.050	-0.017	37.081	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	464	ASN	0	-0.064	-0.023	36.355	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	465	GLY	0	-0.038	-0.004	38.093	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:VAL)