FMO DATABASE

FMODB ID: J2319

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	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	457
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8203405.935516
FMO2-HF: Nuclear repulsion	8018988.25017
FMO2-HF: Total energy	-184417.685346
FMO2-MP2: Total energy	-184959.808646

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.
-5.631	-0.529	0.405	-1.739	-3.767	-0.002

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 : -0.017 / q_NPA : -0.023

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	0.076	0.015	3.584	-1.428	0.597	0.006	-0.758	-1.273	0.001
4	A	12	LEU	0	-0.053	-0.016	2.688	-1.184	-0.209	0.315	-0.282	-1.007	-0.001
5	A	13	LEU	0	-0.037	-0.021	3.320	-1.026	0.024	0.039	-0.350	-0.739	0.000
6	A	14	THR	0	0.057	0.020	5.738	0.264	0.264	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.018	-0.002	7.829	0.116	0.116	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.024	-0.001	7.926	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.876	-0.956	9.749	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.018	-0.013	11.773	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	19	GLU	-1	-0.901	-0.959	12.526	0.197	0.197	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.004	0.000	12.712	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	21	ASN	0	-0.100	-0.064	15.669	0.014	0.014	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.836	-0.898	17.577	0.049	0.049	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.936	-0.940	17.848	0.054	0.054	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.107	-0.069	20.684	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.003	-0.010	20.186	0.000	0.000	0.000	0.000	0.000	0.000
18	A	26	PRO	0	0.052	0.036	16.499	0.000	0.000	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.959	-0.988	19.244	-0.103	-0.103	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.966	-0.981	13.492	-0.246	-0.246	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.060	0.040	14.585	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	30	ASN	0	0.032	-0.004	14.733	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.057	-0.035	12.190	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	32	LEU	0	0.033	0.025	8.709	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.049	0.033	10.044	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.914	0.963	11.670	0.346	0.346	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.885	0.943	7.105	0.672	0.672	0.000	0.000	0.000	0.000
28	A	36	CYS	0	0.021	0.029	7.281	-0.379	-0.379	0.000	0.000	0.000	0.000
29	A	37	SER	0	0.042	0.000	8.131	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.071	-0.035	8.509	0.022	0.022	0.000	0.000	0.000	0.000
31	A	39	ASN	0	-0.094	-0.075	3.581	-1.713	-0.902	0.033	-0.297	-0.547	-0.002
32	A	40	LEU	0	0.030	0.026	5.663	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.031	-0.005	7.593	0.141	0.141	0.000	0.000	0.000	0.000
34	A	42	THR	0	-0.093	-0.043	6.669	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.058	-0.016	3.438	-0.125	0.116	0.012	-0.052	-0.201	0.000
36	A	44	VAL	0	0.046	0.020	6.803	0.068	0.068	0.000	0.000	0.000	0.000
37	A	45	SER	0	-0.016	-0.012	9.453	0.047	0.047	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.040	0.022	8.255	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	47	PRO	0	-0.111	-0.053	6.287	0.144	0.144	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.932	-0.961	8.947	0.280	0.280	0.000	0.000	0.000	0.000
41	A	49	MET	0	-0.055	-0.018	9.116	0.131	0.131	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.800	-0.890	12.012	0.071	0.071	0.000	0.000	0.000	0.000
43	A	51	VAL	0	0.031	0.007	12.511	0.004	0.004	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.808	0.893	14.978	-0.168	-0.168	0.000	0.000	0.000	0.000
45	A	53	PRO	0	-0.029	0.002	16.396	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.095	0.054	12.295	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.010	-0.005	16.072	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	56	ALA	0	-0.028	-0.031	18.400	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.041	-0.030	18.124	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.012	-0.001	15.604	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.809	0.897	20.132	0.015	0.015	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.795	0.896	21.495	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.010	0.002	20.612	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.062	-0.026	21.986	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.066	-0.055	25.473	0.005	0.005	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.041	0.001	27.158	0.011	0.011	0.000	0.000	0.000	0.000
57	A	65	ASN	0	-0.063	-0.042	29.095	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.050	-0.025	29.609	0.001	0.001	0.000	0.000	0.000	0.000
59	A	67	SER	0	0.051	0.037	28.252	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	68	TYR	0	-0.001	-0.009	24.633	0.007	0.007	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.880	-0.946	25.612	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.059	-0.032	22.880	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.014	0.022	19.038	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	72	ASN	0	-0.008	-0.001	19.222	0.005	0.005	0.000	0.000	0.000	0.000
65	A	73	TYR	0	0.099	0.029	19.768	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.831	-0.896	21.082	-0.187	-0.187	0.000	0.000	0.000	0.000
67	A	75	TYR	0	-0.087	-0.066	16.017	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.049	0.040	16.154	-0.037	-0.037	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.001	-0.006	17.369	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.868	-0.899	14.792	-0.417	-0.417	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.057	0.031	11.984	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.005	-0.002	13.980	0.006	0.006	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.889	-0.920	16.649	-0.249	-0.249	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.784	0.873	11.933	0.395	0.395	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.025	0.010	10.936	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.024	-0.017	13.261	0.046	0.046	0.000	0.000	0.000	0.000
77	A	85	PRO	0	-0.056	-0.021	15.260	0.029	0.029	0.000	0.000	0.000	0.000
78	A	86	MET	0	-0.068	-0.016	10.849	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.012	0.009	13.576	0.035	0.035	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.856	-0.921	15.571	0.029	0.029	0.000	0.000	0.000	0.000
81	A	89	PHE	0	0.025	-0.012	18.762	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	ASP	-1	-0.894	-0.950	21.543	0.022	0.022	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.841	-0.909	18.484	0.107	0.107	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.055	-0.036	18.742	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	93	LEU	0	-0.057	-0.019	21.254	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.938	-0.977	23.700	0.071	0.071	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.069	-0.007	20.950	0.001	0.001	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.044	-0.033	21.189	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.047	0.002	25.845	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.049	-0.006	29.065	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.861	-0.916	31.561	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	100	ASP	-1	-0.823	-0.870	28.871	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.012	0.014	26.297	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	102	VAL	0	0.003	0.011	30.231	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	103	LYS	1	0.829	0.890	32.959	0.012	0.012	0.000	0.000	0.000	0.000
96	A	104	ALA	0	0.003	0.004	29.189	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	105	LEU	0	0.002	0.010	30.337	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.786	0.891	32.923	0.036	0.036	0.000	0.000	0.000	0.000
99	A	107	SER	0	-0.033	-0.009	32.225	0.002	0.002	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.910	-0.971	34.882	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	109	ILE	0	-0.041	-0.010	29.037	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.754	-0.875	30.022	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.004	-0.011	25.056	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.028	0.012	25.275	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	113	LYS	1	0.898	0.967	26.815	0.066	0.066	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.021	0.010	23.333	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.003	0.005	22.548	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.035	0.005	23.502	0.002	0.002	0.000	0.000	0.000	0.000
109	A	117	CYS	0	-0.038	-0.023	26.104	0.006	0.006	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.819	0.902	20.108	0.178	0.178	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.004	0.010	21.873	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	ILE	0	0.002	0.004	23.297	0.007	0.007	0.000	0.000	0.000	0.000
113	A	121	GLU	-1	-0.819	-0.883	22.405	-0.146	-0.146	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.065	-0.053	20.338	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	SER	0	-0.028	-0.026	22.890	0.010	0.010	0.000	0.000	0.000	0.000
116	A	124	GLN	0	-0.048	0.000	22.998	0.004	0.004	0.000	0.000	0.000	0.000
117	A	125	PRO	0	0.039	-0.002	25.978	0.007	0.007	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.908	0.942	26.628	0.071	0.071	0.000	0.000	0.000	0.000
119	A	127	GLY	0	0.030	0.019	29.248	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.078	-0.019	28.044	0.003	0.003	0.000	0.000	0.000	0.000
121	A	129	PHE	0	0.060	0.008	27.407	0.005	0.005	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.019	0.024	32.808	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.052	-0.029	35.767	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.059	-0.028	35.061	0.002	0.002	0.000	0.000	0.000	0.000
125	A	133	ASN	0	0.007	-0.018	37.447	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	ILE	0	0.015	0.013	31.321	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	135	ILE	0	0.036	0.013	32.909	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	ASP	-1	-0.711	-0.824	35.608	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.041	-0.017	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	LEU	0	0.022	0.014	30.826	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.011	0.007	34.842	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.892	-0.942	37.944	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.035	-0.013	33.834	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.000	0.015	34.196	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	143	PHE	0	0.003	-0.005	36.636	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	144	ASP	-1	-0.792	-0.868	39.337	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	145	GLU	-1	-0.865	-0.945	39.810	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.777	0.870	41.193	0.045	0.045	0.000	0.000	0.000	0.000
139	A	147	VAL	0	-0.036	0.002	35.160	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.916	-0.952	36.557	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	149	ASN	0	-0.084	-0.050	29.597	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	150	ASP	-1	-0.837	-0.928	30.697	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	151	LYS	1	0.863	0.928	21.989	0.185	0.185	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.020	-0.011	27.396	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.006	0.009	29.478	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.058	0.019	27.640	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.096	-0.047	25.909	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	156	ILE	0	0.032	0.005	26.958	0.003	0.003	0.000	0.000	0.000	0.000
149	A	157	GLU	-1	-0.874	-0.945	30.062	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.900	0.961	22.897	0.158	0.158	0.000	0.000	0.000	0.000
151	A	159	ALA	0	-0.003	-0.010	26.783	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.024	-0.023	27.648	0.007	0.007	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.868	-0.931	28.980	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.814	0.922	21.755	0.135	0.135	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.008	-0.009	27.497	0.006	0.006	0.000	0.000	0.000	0.000
156	A	164	SER	0	0.000	-0.026	29.990	0.007	0.007	0.000	0.000	0.000	0.000
157	A	165	THR	0	0.009	0.008	29.980	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.898	-0.954	31.992	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.812	-0.908	33.862	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.075	-0.047	35.856	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	ILE	0	0.014	0.013	32.453	0.002	0.002	0.000	0.000	0.000	0.000
162	A	170	ARG	1	0.820	0.885	35.857	0.042	0.042	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.920	0.973	38.372	0.024	0.024	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.777	0.876	37.891	0.028	0.028	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.012	0.017	35.626	0.001	0.001	0.000	0.000	0.000	0.000
166	A	174	PHE	0	0.010	-0.009	39.439	0.002	0.002	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.880	-0.931	43.165	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	176	ASN	0	-0.086	-0.054	42.345	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	ASN	0	-0.013	-0.019	40.806	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.002	0.022	44.047	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.007	-0.019	46.519	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	TYR	0	0.023	0.022	41.588	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	LEU	0	0.069	0.048	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	VAL	0	-0.008	-0.012	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	SER	0	-0.114	-0.069	47.658	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.007	0.000	43.226	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.809	0.895	46.627	0.035	0.035	0.000	0.000	0.000	0.000
178	A	186	GLY	0	-0.046	-0.021	47.862	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.810	0.914	44.102	0.044	0.044	0.000	0.000	0.000	0.000
180	A	188	MET	0	-0.061	-0.028	48.453	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.764	-0.837	44.946	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	190	THR	0	0.041	0.014	44.186	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.021	-0.006	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.050	-0.060	40.983	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	PHE	0	-0.011	-0.014	41.893	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.033	0.006	38.856	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.885	0.933	36.871	0.068	0.068	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.027	-0.004	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	197	ILE	0	-0.040	-0.017	40.649	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.865	-0.927	35.750	-0.077	-0.077	0.000	0.000	0.000	0.000
191	A	199	PHE	0	0.005	-0.008	35.942	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.029	-0.019	37.363	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.040	-0.032	37.478	0.002	0.002	0.000	0.000	0.000	0.000
194	A	202	ILE	0	-0.010	0.003	32.787	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.775	-0.877	35.645	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	204	PHE	0	-0.040	-0.022	37.497	0.004	0.004	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.014	0.010	32.742	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	PHE	0	-0.031	-0.022	31.687	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.057	0.006	37.234	0.004	0.004	0.000	0.000	0.000	0.000
200	A	208	SER	0	-0.029	-0.047	40.818	0.001	0.001	0.000	0.000	0.000	0.000
201	A	209	GLY	0	0.023	-0.009	43.268	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	PRO	0	-0.062	-0.059	45.951	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	GLU	-1	-0.793	-0.837	41.002	-0.035	-0.035	0.000	0.000	0.000	0.000
204	A	212	PHE	0	-0.032	0.000	45.225	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.850	0.916	45.848	0.032	0.032	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.806	-0.904	48.160	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.051	-0.024	49.812	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	216	ILE	0	-0.014	-0.010	44.826	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.049	0.039	41.493	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	CYS	0	-0.048	-0.001	46.617	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	219	PHE	0	0.046	0.029	46.818	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	THR	0	-0.055	-0.055	52.102	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.924	0.950	55.763	0.026	0.026	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.877	-0.945	58.154	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.750	-0.836	52.229	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	224	ILE	0	0.015	0.013	53.010	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.000	-0.002	54.776	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.847	0.920	54.369	0.035	0.035	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.001	-0.027	51.335	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.029	-0.016	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.915	-0.932	55.213	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.870	-0.938	49.997	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	231	ILE	0	0.028	0.002	50.795	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.004	0.014	44.242	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.027	0.018	46.885	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	234	PHE	0	0.006	0.000	48.204	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	ILE	0	-0.004	-0.021	45.631	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.807	-0.905	41.699	-0.065	-0.065	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.003	0.001	44.899	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	VAL	0	-0.011	-0.012	47.489	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	ASN	0	-0.036	-0.020	42.718	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	TYR	0	-0.042	-0.028	42.349	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	TYR	0	0.056	0.010	44.083	0.001	0.001	0.000	0.000	0.000	0.000
234	A	242	THR	0	-0.045	-0.027	44.722	0.001	0.001	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.909	0.965	39.089	0.068	0.068	0.000	0.000	0.000	0.000
236	A	244	PHE	0	-0.013	0.002	42.165	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.039	-0.034	44.081	0.001	0.001	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.007	0.012	40.128	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	GLU	-1	-0.813	-0.904	38.514	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.085	-0.042	41.394	0.002	0.002	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.797	0.860	44.231	0.052	0.052	0.000	0.000	0.000	0.000
242	A	250	ASN	0	-0.057	-0.030	39.125	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	GLN	0	-0.035	-0.028	37.350	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.886	-0.895	40.931	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	253	LYS	1	0.778	0.895	39.202	0.051	0.051	0.000	0.000	0.000	0.000
246	A	254	TYR	0	0.014	-0.042	45.388	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	TRP	0	-0.045	-0.014	43.955	0.002	0.002	0.000	0.000	0.000	0.000
248	A	256	ALA	0	0.056	0.018	46.922	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	LEU	0	0.053	0.034	49.046	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	ARG	1	0.859	0.940	51.556	0.027	0.027	0.000	0.000	0.000	0.000
251	A	259	HIS	0	-0.087	-0.071	50.805	0.002	0.002	0.000	0.000	0.000	0.000
252	A	260	VAL	0	0.052	0.036	48.833	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.899	0.937	52.294	0.029	0.029	0.000	0.000	0.000	0.000
254	A	262	LYS	1	0.868	0.924	54.797	0.028	0.028	0.000	0.000	0.000	0.000
255	A	263	ILE	0	0.009	0.014	52.336	0.001	0.001	0.000	0.000	0.000	0.000
256	A	264	LEU	0	0.025	0.030	51.622	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	PRO	0	-0.009	-0.025	55.509	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	VAL	0	0.003	0.014	57.043	0.001	0.001	0.000	0.000	0.000	0.000
259	A	267	PHE	0	0.042	0.019	51.247	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	ALA	0	-0.004	-0.003	55.970	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	GLN	0	-0.025	-0.021	58.427	0.000	0.000	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.003	0.008	56.545	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	PHE	0	-0.042	-0.024	55.403	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	GLU	-1	-0.900	-0.927	58.523	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.821	-0.890	62.147	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	274	THR	0	-0.017	-0.057	61.470	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	GLU	-1	-0.945	-0.949	63.008	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	276	ASN	0	-0.127	-0.076	64.862	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	TYR	0	-0.029	-0.012	59.375	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.033	0.030	59.644	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	279	ASP	-1	-0.894	-0.964	55.451	-0.039	-0.039	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.009	0.005	55.034	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.807	0.870	54.794	0.035	0.035	0.000	0.000	0.000	0.000
274	A	282	ALA	0	-0.042	0.013	55.886	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.039	-0.030	51.077	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	SER	0	0.019	0.006	50.395	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	285	THR	0	-0.004	-0.009	51.599	0.001	0.001	0.000	0.000	0.000	0.000
278	A	286	ASN	0	0.031	-0.003	48.175	0.002	0.002	0.000	0.000	0.000	0.000
279	A	287	CYS	0	-0.004	0.021	46.606	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.055	0.033	48.174	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.028	-0.004	51.087	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	GLN	0	-0.014	-0.008	45.578	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	LEU	0	0.029	0.033	48.359	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	PHE	0	0.001	-0.029	49.615	0.002	0.002	0.000	0.000	0.000	0.000
285	A	293	ALA	0	-0.003	0.004	48.986	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	GLU	-1	-0.752	-0.837	45.686	-0.049	-0.049	0.000	0.000	0.000	0.000
287	A	295	VAL	0	-0.013	-0.001	49.232	0.002	0.002	0.000	0.000	0.000	0.000
288	A	296	SER	0	-0.114	-0.052	52.521	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.832	0.880	48.987	0.045	0.045	0.000	0.000	0.000	0.000
290	A	298	ILE	0	-0.008	0.023	50.413	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	GLU	-1	-0.898	-0.948	50.651	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	300	GLU	-1	-0.884	-0.953	53.113	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.911	-0.957	56.756	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	302	GLU	-1	-0.914	-0.957	59.825	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	303	TYR	0	-0.002	-0.019	56.100	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	SER	0	-0.029	-0.001	59.945	0.001	0.001	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.022	-0.017	56.702	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	PHE	0	0.054	0.011	55.793	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.900	0.949	59.170	0.025	0.025	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.066	-0.020	62.631	0.001	0.001	0.000	0.000	0.000	0.000
301	A	309	MET	0	0.006	0.021	55.879	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	ASP	-1	-0.732	-0.816	60.864	-0.031	-0.031	0.000	0.000	0.000	0.000
303	A	311	LYS	1	0.921	0.959	62.243	0.023	0.023	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.925	-0.974	64.914	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	313	SER	0	-0.095	-0.052	61.774	0.000	0.000	0.000	0.000	0.000	0.000
306	A	314	LEU	0	-0.010	0.007	57.469	0.000	0.000	0.000	0.000	0.000	0.000
307	A	315	LYS	1	0.772	0.899	61.216	0.027	0.027	0.000	0.000	0.000	0.000
308	A	316	ILE	0	0.040	0.025	58.583	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	GLY	0	-0.025	-0.022	62.171	0.001	0.001	0.000	0.000	0.000	0.000
310	A	318	SER	0	-0.095	-0.058	64.313	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.756	-0.847	60.859	-0.035	-0.035	0.000	0.000	0.000	0.000
312	A	320	ALA	0	-0.011	-0.032	62.126	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	LYS	1	0.893	0.927	59.489	0.033	0.033	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.073	0.072	56.431	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	ILE	0	-0.050	-0.011	57.517	0.000	0.000	0.000	0.000	0.000	0.000
316	A	324	THR	0	0.054	0.015	53.953	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.807	-0.904	52.613	-0.044	-0.044	0.000	0.000	0.000	0.000
318	A	326	TRP	0	0.030	0.002	53.580	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.039	-0.040	55.451	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.938	-0.960	50.617	-0.049	-0.049	0.000	0.000	0.000	0.000
321	A	329	LEU	0	-0.014	0.005	48.647	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	330	ILE	0	-0.027	0.002	51.429	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	ASN	0	0.020	0.012	53.333	0.000	0.000	0.000	0.000	0.000	0.000
324	A	332	PRO	0	0.070	0.025	53.254	0.002	0.002	0.000	0.000	0.000	0.000
325	A	333	GLN	0	0.009	0.011	56.253	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	TYR	0	-0.065	-0.061	57.573	0.002	0.002	0.000	0.000	0.000	0.000
327	A	335	LEU	0	-0.005	-0.005	56.489	0.001	0.001	0.000	0.000	0.000	0.000
328	A	336	VAL	0	-0.039	-0.016	60.163	0.001	0.001	0.000	0.000	0.000	0.000
329	A	337	LYS	1	0.803	0.889	61.705	0.028	0.028	0.000	0.000	0.000	0.000
330	A	338	TYR	0	-0.046	-0.026	62.676	0.001	0.001	0.000	0.000	0.000	0.000
331	A	339	HIS	1	0.821	0.903	62.239	0.029	0.029	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.951	0.997	64.277	0.024	0.024	0.000	0.000	0.000	0.000
333	A	341	ASP	-1	-0.878	-0.938	65.635	-0.027	-0.027	0.000	0.000	0.000	0.000
334	A	342	VAL	0	0.020	0.008	62.558	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	VAL	0	0.017	0.010	60.423	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.897	-0.959	62.634	-0.026	-0.026	0.000	0.000	0.000	0.000
337	A	345	ASN	0	-0.123	-0.067	65.379	0.001	0.001	0.000	0.000	0.000	0.000
338	A	346	TYR	0	-0.035	-0.034	58.663	0.000	0.000	0.000	0.000	0.000	0.000
339	A	347	PHE	0	0.021	0.012	55.748	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	HIS	0	-0.008	-0.010	59.838	0.002	0.002	0.000	0.000	0.000	0.000
341	A	349	VAL	0	0.003	0.031	56.215	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	SER	0	-0.034	-0.018	56.010	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.059	0.017	52.060	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	352	TYR	0	0.005	0.008	51.437	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	353	SER	0	0.005	-0.010	52.729	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	ILE	0	0.009	0.004	48.378	0.001	0.001	0.000	0.000	0.000	0.000
347	A	355	GLY	0	0.040	0.030	49.095	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	MET	0	0.014	0.015	50.068	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	LEU	0	-0.039	-0.006	52.267	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	ARG	1	0.899	0.958	45.088	0.057	0.057	0.000	0.000	0.000	0.000
351	A	359	ASN	0	-0.023	-0.009	50.173	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	LEU	0	0.017	-0.017	51.642	0.001	0.001	0.000	0.000	0.000	0.000
353	A	361	SER	0	-0.067	-0.057	52.500	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	ALA	0	-0.006	0.018	50.817	0.001	0.001	0.000	0.000	0.000	0.000
355	A	363	ASP	-1	-0.762	-0.882	52.617	-0.031	-0.031	0.000	0.000	0.000	0.000
356	A	364	GLU	-1	-0.914	-0.958	55.988	-0.028	-0.028	0.000	0.000	0.000	0.000
357	A	365	GLU	-1	-0.827	-0.898	58.484	-0.026	-0.026	0.000	0.000	0.000	0.000
358	A	366	CYS	0	-0.022	-0.010	57.919	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	PHE	0	0.012	0.009	57.005	0.000	0.000	0.000	0.000	0.000	0.000
360	A	368	ASN	0	-0.093	-0.068	59.008	0.001	0.001	0.000	0.000	0.000	0.000
361	A	369	ALA	0	-0.025	0.005	62.390	0.001	0.001	0.000	0.000	0.000	0.000
362	A	370	ILE	0	0.020	0.010	57.116	0.000	0.000	0.000	0.000	0.000	0.000
363	A	371	ARG	1	0.828	0.902	61.220	0.026	0.026	0.000	0.000	0.000	0.000
364	A	372	ASN	0	-0.052	-0.035	62.204	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	LYS	1	0.857	0.941	61.598	0.029	0.029	0.000	0.000	0.000	0.000
366	A	374	PHE	0	-0.018	-0.008	55.872	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	375	SER	0	0.039	0.009	61.324	0.001	0.001	0.000	0.000	0.000	0.000
368	A	376	ALA	0	0.032	-0.003	60.100	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	GLU	-1	-0.977	-0.985	60.188	-0.029	-0.029	0.000	0.000	0.000	0.000
370	A	378	ILE	0	0.032	0.018	59.501	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	379	VAL	0	0.015	0.000	55.162	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.035	-0.028	56.172	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	ARG	1	0.900	0.964	57.564	0.035	0.035	0.000	0.000	0.000	0.000
374	A	382	LEU	0	-0.034	-0.001	53.455	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	383	PRO	0	0.004	0.005	50.673	0.001	0.001	0.000	0.000	0.000	0.000
376	A	384	TYR	0	0.010	-0.017	47.146	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	385	LEU	0	0.047	0.045	43.896	0.000	0.000	0.000	0.000	0.000	0.000
378	A	386	GLU	-1	-0.835	-0.952	47.259	-0.052	-0.052	0.000	0.000	0.000	0.000
379	A	387	GLN	0	-0.052	-0.005	49.784	0.001	0.001	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.009	0.007	46.207	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	GLN	0	0.032	0.034	45.486	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.015	-0.002	47.614	0.001	0.001	0.000	0.000	0.000	0.000
383	A	391	VAL	0	-0.019	-0.032	49.711	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.783	-0.853	44.035	-0.054	-0.054	0.000	0.000	0.000	0.000
385	A	393	THR	0	0.016	0.007	47.567	0.000	0.000	0.000	0.000	0.000	0.000
386	A	394	LEU	0	-0.021	-0.014	49.191	0.001	0.001	0.000	0.000	0.000	0.000
387	A	395	THR	0	-0.070	-0.027	47.881	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	ARG	1	0.859	0.933	44.197	0.054	0.054	0.000	0.000	0.000	0.000
389	A	397	TYR	0	0.057	0.034	48.617	0.000	0.000	0.000	0.000	0.000	0.000
390	A	398	GLU	-1	-0.757	-0.861	51.815	-0.030	-0.030	0.000	0.000	0.000	0.000
391	A	399	TYR	0	-0.010	-0.017	54.238	0.001	0.001	0.000	0.000	0.000	0.000
392	A	400	THR	0	-0.038	-0.031	53.083	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	SER	0	0.037	0.006	52.498	0.000	0.000	0.000	0.000	0.000	0.000
394	A	402	LYS	1	0.932	0.974	54.671	0.026	0.026	0.000	0.000	0.000	0.000
395	A	403	PHE	0	-0.010	-0.003	58.127	0.001	0.001	0.000	0.000	0.000	0.000
396	A	404	LEU	0	0.008	-0.002	53.076	0.001	0.001	0.000	0.000	0.000	0.000
397	A	405	LEU	0	-0.027	-0.019	54.793	0.000	0.000	0.000	0.000	0.000	0.000
398	A	406	ASN	0	-0.050	-0.028	58.276	0.000	0.000	0.000	0.000	0.000	0.000
399	A	407	GLU	-1	-0.799	-0.870	61.229	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	408	MET	0	-0.067	-0.011	57.300	0.000	0.000	0.000	0.000	0.000	0.000
401	A	409	PRO	0	0.080	0.044	58.653	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	410	LYS	1	0.939	0.948	58.552	0.028	0.028	0.000	0.000	0.000	0.000
403	A	411	VAL	0	0.026	0.021	54.565	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	412	MET	0	0.021	0.029	52.911	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	413	GLY	0	-0.016	-0.007	54.027	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	414	SER	0	-0.034	-0.023	53.871	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	415	LEU	0	0.019	0.023	47.882	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	ILE	0	-0.045	-0.023	49.624	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	417	GLY	0	0.022	0.011	50.271	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	418	ASP	-1	-0.884	-0.924	51.231	-0.040	-0.040	0.000	0.000	0.000	0.000
411	A	419	GLY	0	-0.035	-0.021	49.722	0.001	0.001	0.000	0.000	0.000	0.000
412	A	420	SER	0	-0.058	-0.053	47.841	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	ALA	0	0.036	0.004	45.069	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	422	GLY	0	-0.004	0.003	41.890	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	423	ALA	0	-0.035	-0.014	41.095	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	424	ILE	0	-0.065	-0.024	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	425	ILE	0	0.042	0.010	38.095	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	426	ASP	-1	-0.851	-0.890	38.106	-0.073	-0.073	0.000	0.000	0.000	0.000
419	A	427	LEU	0	0.043	0.016	34.437	0.002	0.002	0.000	0.000	0.000	0.000
420	A	428	GLU	-1	-0.751	-0.860	37.819	-0.074	-0.074	0.000	0.000	0.000	0.000
421	A	429	THR	0	-0.064	-0.060	40.376	0.004	0.004	0.000	0.000	0.000	0.000
422	A	430	VAL	0	-0.034	-0.014	38.140	0.003	0.003	0.000	0.000	0.000	0.000
423	A	431	HIS	0	-0.076	-0.032	37.752	0.002	0.002	0.000	0.000	0.000	0.000
424	A	432	TYR	0	-0.011	-0.049	39.375	0.003	0.003	0.000	0.000	0.000	0.000
425	A	433	ARG	1	0.888	0.940	42.983	0.051	0.051	0.000	0.000	0.000	0.000
426	A	434	ASN	0	-0.017	-0.026	38.334	0.005	0.005	0.000	0.000	0.000	0.000
427	A	435	SER	0	-0.030	-0.021	41.038	0.001	0.001	0.000	0.000	0.000	0.000
428	A	436	ALA	0	0.028	0.017	42.326	0.002	0.002	0.000	0.000	0.000	0.000
429	A	437	LEU	0	-0.064	-0.039	44.161	0.002	0.002	0.000	0.000	0.000	0.000
430	A	438	ARG	1	0.948	0.975	38.062	0.064	0.064	0.000	0.000	0.000	0.000
431	A	439	ASN	0	0.021	0.014	43.773	0.001	0.001	0.000	0.000	0.000	0.000
432	A	440	LEU	0	-0.045	-0.030	45.915	0.003	0.003	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.058	-0.037	45.050	0.002	0.002	0.000	0.000	0.000	0.000
434	A	442	ASP	-1	-0.880	-0.928	43.782	-0.044	-0.044	0.000	0.000	0.000	0.000
435	A	443	LYS	1	0.737	0.872	46.930	0.034	0.034	0.000	0.000	0.000	0.000
436	A	444	GLY	0	0.009	0.002	49.989	0.002	0.002	0.000	0.000	0.000	0.000
437	A	445	GLU	-1	-0.935	-0.990	51.320	-0.026	-0.026	0.000	0.000	0.000	0.000
438	A	446	GLU	-1	-0.941	-0.968	53.657	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	447	LYS	1	0.793	0.884	54.300	0.029	0.029	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.026	0.001	50.894	0.000	0.000	0.000	0.000	0.000	0.000
441	A	449	SER	0	-0.006	0.000	55.551	0.000	0.000	0.000	0.000	0.000	0.000
442	A	450	VAL	0	0.007	-0.008	57.047	0.000	0.000	0.000	0.000	0.000	0.000
443	A	451	TRP	0	-0.008	-0.012	54.113	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	452	TYR	0	0.030	0.027	49.545	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	453	GLU	-1	-0.844	-0.937	51.162	-0.031	-0.031	0.000	0.000	0.000	0.000
446	A	454	PRO	0	-0.063	-0.033	50.900	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	455	LEU	0	0.051	0.024	48.935	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	456	LEU	0	0.036	0.039	45.737	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	457	ARG	1	0.844	0.911	45.957	0.034	0.034	0.000	0.000	0.000	0.000
450	A	458	GLU	-1	-0.808	-0.886	46.013	-0.044	-0.044	0.000	0.000	0.000	0.000
451	A	459	TYR	0	0.067	0.043	38.956	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	460	SER	0	0.003	0.004	41.677	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	461	LYS	1	0.843	0.897	41.041	0.041	0.041	0.000	0.000	0.000	0.000
454	A	462	ALA	0	-0.041	-0.012	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	463	VAL	0	-0.048	-0.025	36.886	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	464	ASN	0	-0.069	-0.029	36.129	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	465	GLY	0	-0.032	0.003	37.627	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)