FMO DATABASE

FMODB ID: 6761Z

Calculation Name: 3B4W-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | ethanol

Ligand 3-letter code: NAD | EOH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3B4W

Chain ID: A

ChEMBL ID:

UniProt ID: P96405

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	483
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8542734.296654
FMO2-HF: Nuclear repulsion	8363787.576393
FMO2-HF: Total energy	-178946.720261
FMO2-MP2: Total energy	-179465.899738

3D Structure Molmil

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:SER)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-197.939	-196.543	0	-0.723	-0.673	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.898

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].	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	THR	0	-0.007	-0.005	3.477	-7.311	-5.915	-0.723	-0.673	-0.003
4	A	7	GLU	-1	-0.891	-0.915	6.066	-34.569	-34.569	0.000	0.000	0.000
5	A	8	TYR	0	-0.037	-0.033	8.379	0.462	0.462	0.000	0.000	0.000
6	A	9	ASP	-1	-0.862	-0.929	11.906	-23.106	-23.106	0.000	0.000	0.000
7	A	10	LYS	1	0.809	0.890	14.672	18.087	18.087	0.000	0.000	0.000
8	A	11	LEU	0	0.032	0.022	16.505	-0.857	-0.857	0.000	0.000	0.000
9	A	12	PHE	0	0.036	0.030	18.731	0.301	0.301	0.000	0.000	0.000
10	A	13	ILE	0	0.015	0.002	20.413	0.523	0.523	0.000	0.000	0.000
11	A	14	GLY	0	0.085	0.028	24.033	0.163	0.163	0.000	0.000	0.000
12	A	15	GLY	0	-0.008	0.005	23.262	0.344	0.344	0.000	0.000	0.000
13	A	16	LYS	1	0.845	0.941	22.403	10.993	10.993	0.000	0.000	0.000
14	A	17	TRP	0	0.021	0.022	15.639	-0.050	-0.050	0.000	0.000	0.000
15	A	18	THR	0	-0.025	-0.024	19.497	0.328	0.328	0.000	0.000	0.000
16	A	19	LYS	1	0.866	0.921	20.280	12.417	12.417	0.000	0.000	0.000
17	A	20	PRO	0	0.048	0.044	19.365	0.614	0.614	0.000	0.000	0.000
18	A	21	SER	0	-0.074	-0.076	22.173	0.396	0.396	0.000	0.000	0.000
19	A	22	THR	0	-0.036	-0.034	24.102	0.227	0.227	0.000	0.000	0.000
20	A	23	SER	0	-0.017	-0.020	21.510	-0.235	-0.235	0.000	0.000	0.000
21	A	24	ASP	-1	-0.871	-0.902	20.358	-14.112	-14.112	0.000	0.000	0.000
22	A	25	VAL	0	-0.033	-0.026	14.616	-0.557	-0.557	0.000	0.000	0.000
23	A	26	ILE	0	-0.032	-0.005	16.191	0.820	0.820	0.000	0.000	0.000
24	A	27	GLU	-1	-0.868	-0.937	12.679	-24.759	-24.759	0.000	0.000	0.000
25	A	28	VAL	0	-0.014	-0.006	10.619	1.451	1.451	0.000	0.000	0.000
26	A	29	ARG	1	0.825	0.888	10.196	21.268	21.268	0.000	0.000	0.000
27	A	30	CYS	0	0.041	0.049	9.057	2.071	2.071	0.000	0.000	0.000
28	A	31	PRO	0	0.005	0.009	11.079	0.886	0.886	0.000	0.000	0.000
29	A	32	ALA	0	-0.030	-0.020	13.052	1.390	1.390	0.000	0.000	0.000
30	A	33	THR	0	-0.044	-0.070	9.906	1.013	1.013	0.000	0.000	0.000
31	A	34	GLY	0	0.056	0.037	13.065	0.179	0.179	0.000	0.000	0.000
32	A	35	GLU	-1	-0.919	-0.928	7.377	-31.169	-31.169	0.000	0.000	0.000
33	A	36	TYR	0	-0.069	-0.069	6.697	1.082	1.082	0.000	0.000	0.000
34	A	37	VAL	0	-0.007	-0.008	5.473	-6.643	-6.643	0.000	0.000	0.000
35	A	38	GLY	0	0.014	0.004	6.292	-5.693	-5.693	0.000	0.000	0.000
36	A	39	LYS	1	0.857	0.945	8.145	29.384	29.384	0.000	0.000	0.000
37	A	40	VAL	0	0.026	0.017	11.432	-1.033	-1.033	0.000	0.000	0.000
38	A	41	PRO	0	0.009	0.007	14.300	0.489	0.489	0.000	0.000	0.000
39	A	42	MET	0	-0.022	-0.012	17.601	0.095	0.095	0.000	0.000	0.000
40	A	43	ALA	0	-0.024	-0.003	20.656	0.434	0.434	0.000	0.000	0.000
41	A	44	ALA	0	0.047	0.029	23.205	0.341	0.341	0.000	0.000	0.000
42	A	45	ALA	0	0.027	-0.007	26.622	-0.007	-0.007	0.000	0.000	0.000
43	A	46	ALA	0	0.045	0.023	29.079	0.039	0.039	0.000	0.000	0.000
44	A	47	ASP	-1	-0.756	-0.845	24.466	-13.067	-13.067	0.000	0.000	0.000
45	A	48	VAL	0	0.001	-0.001	26.581	-0.125	-0.125	0.000	0.000	0.000
46	A	49	ASP	-1	-0.849	-0.917	28.194	-9.698	-9.698	0.000	0.000	0.000
47	A	50	ALA	0	-0.046	-0.017	27.884	0.228	0.228	0.000	0.000	0.000
48	A	51	ALA	0	-0.012	-0.012	26.172	0.043	0.043	0.000	0.000	0.000
49	A	52	VAL	0	0.010	0.004	28.120	0.090	0.090	0.000	0.000	0.000
50	A	53	ALA	0	-0.005	0.004	31.638	0.248	0.248	0.000	0.000	0.000
51	A	54	ALA	0	-0.029	-0.014	29.093	0.208	0.208	0.000	0.000	0.000
52	A	55	ALA	0	0.031	0.016	30.213	0.161	0.161	0.000	0.000	0.000
53	A	56	ARG	1	0.761	0.838	31.824	8.601	8.601	0.000	0.000	0.000
54	A	57	ALA	0	-0.014	-0.002	34.191	0.210	0.210	0.000	0.000	0.000
55	A	58	ALA	0	-0.001	-0.008	32.242	0.192	0.192	0.000	0.000	0.000
56	A	59	PHE	0	-0.049	-0.009	34.238	0.051	0.051	0.000	0.000	0.000
57	A	60	ASP	-1	-0.810	-0.888	36.616	-8.025	-8.025	0.000	0.000	0.000
58	A	61	ASN	0	-0.094	-0.048	38.100	0.414	0.414	0.000	0.000	0.000
59	A	62	GLY	0	0.007	0.022	35.658	-0.019	-0.019	0.000	0.000	0.000
60	A	63	PRO	0	0.002	-0.009	34.718	0.141	0.141	0.000	0.000	0.000
61	A	64	TRP	0	0.013	0.019	30.864	0.052	0.052	0.000	0.000	0.000
62	A	65	PRO	0	0.040	0.022	35.321	0.046	0.046	0.000	0.000	0.000
63	A	66	SER	0	-0.049	-0.031	38.179	0.175	0.175	0.000	0.000	0.000
64	A	67	THR	0	-0.061	-0.024	34.606	0.063	0.063	0.000	0.000	0.000
65	A	68	PRO	0	0.036	0.018	37.837	-0.039	-0.039	0.000	0.000	0.000
66	A	69	PRO	0	0.040	0.021	37.252	-0.248	-0.248	0.000	0.000	0.000
67	A	70	HIS	0	-0.026	-0.033	36.149	-0.262	-0.262	0.000	0.000	0.000
68	A	71	GLU	-1	-0.922	-0.964	34.954	-8.700	-8.700	0.000	0.000	0.000
69	A	72	ARG	1	0.795	0.903	32.641	8.352	8.352	0.000	0.000	0.000
70	A	73	ALA	0	0.013	0.007	31.332	-0.365	-0.365	0.000	0.000	0.000
71	A	74	ALA	0	-0.001	-0.001	30.901	-0.334	-0.334	0.000	0.000	0.000
72	A	75	VAL	0	0.017	0.012	27.235	-0.355	-0.355	0.000	0.000	0.000
73	A	76	ILE	0	0.000	0.007	26.715	-0.589	-0.589	0.000	0.000	0.000
74	A	77	ALA	0	0.009	-0.009	26.340	-0.420	-0.420	0.000	0.000	0.000
75	A	78	ALA	0	-0.047	-0.018	25.925	-0.260	-0.260	0.000	0.000	0.000
76	A	79	ALA	0	0.032	0.015	22.518	-0.541	-0.541	0.000	0.000	0.000
77	A	80	VAL	0	-0.009	-0.006	21.725	-0.720	-0.720	0.000	0.000	0.000
78	A	81	LYS	1	0.921	0.965	22.272	11.116	11.116	0.000	0.000	0.000
79	A	82	MET	0	0.038	0.031	18.290	-0.646	-0.646	0.000	0.000	0.000
80	A	83	LEU	0	-0.007	-0.004	17.456	-1.131	-1.131	0.000	0.000	0.000
81	A	84	ALA	0	-0.048	-0.025	17.346	-0.867	-0.867	0.000	0.000	0.000
82	A	85	GLU	-1	-0.955	-0.985	17.992	-15.291	-15.291	0.000	0.000	0.000
83	A	86	ARG	1	0.816	0.882	13.569	18.015	18.015	0.000	0.000	0.000
84	A	87	LYS	1	0.887	0.936	13.099	14.888	14.888	0.000	0.000	0.000
85	A	88	ASP	-1	-0.843	-0.908	9.855	-28.431	-28.431	0.000	0.000	0.000
86	A	89	LEU	0	0.002	0.011	7.558	-2.301	-2.301	0.000	0.000	0.000
87	A	90	PHE	0	0.021	0.003	9.637	-1.469	-1.469	0.000	0.000	0.000
88	A	91	THR	0	-0.016	-0.020	12.387	-0.139	-0.139	0.000	0.000	0.000
89	A	92	LYS	1	0.839	0.917	6.047	31.742	31.742	0.000	0.000	0.000
90	A	93	LEU	0	-0.007	-0.001	7.681	-0.912	-0.912	0.000	0.000	0.000
91	A	94	LEU	0	0.028	0.008	9.824	0.694	0.694	0.000	0.000	0.000
92	A	95	ALA	0	-0.009	0.008	10.010	1.101	1.101	0.000	0.000	0.000
93	A	96	ALA	0	-0.029	-0.015	7.208	0.479	0.479	0.000	0.000	0.000
94	A	97	GLU	-1	-0.776	-0.871	9.159	-21.469	-21.469	0.000	0.000	0.000
95	A	98	THR	0	-0.016	-0.037	12.409	1.606	1.606	0.000	0.000	0.000
96	A	99	GLY	0	-0.014	0.000	12.864	1.199	1.199	0.000	0.000	0.000
97	A	100	GLN	0	-0.027	-0.033	13.869	1.241	1.241	0.000	0.000	0.000
98	A	101	PRO	0	0.065	0.048	14.812	-1.244	-1.244	0.000	0.000	0.000
99	A	102	PRO	0	0.033	0.012	14.459	0.375	0.375	0.000	0.000	0.000
100	A	103	THR	0	0.016	-0.003	16.091	-0.018	-0.018	0.000	0.000	0.000
101	A	104	ILE	0	0.019	0.029	18.955	0.616	0.616	0.000	0.000	0.000
102	A	105	ILE	0	-0.032	-0.003	13.856	0.242	0.242	0.000	0.000	0.000
103	A	106	GLU	-1	-0.825	-0.905	17.171	-16.347	-16.347	0.000	0.000	0.000
104	A	107	THR	0	-0.051	-0.050	19.148	0.476	0.476	0.000	0.000	0.000
105	A	108	MET	0	-0.012	0.006	21.546	0.363	0.363	0.000	0.000	0.000
106	A	109	HIS	0	-0.009	-0.014	17.767	-0.223	-0.223	0.000	0.000	0.000
107	A	110	TRP	0	0.024	0.028	16.600	-0.473	-0.473	0.000	0.000	0.000
108	A	111	MET	0	-0.024	-0.025	19.573	0.514	0.514	0.000	0.000	0.000
109	A	112	GLY	0	0.055	0.041	23.142	0.468	0.468	0.000	0.000	0.000
110	A	113	SER	0	-0.015	-0.034	20.477	0.562	0.562	0.000	0.000	0.000
111	A	114	MET	0	-0.014	-0.001	20.994	0.206	0.206	0.000	0.000	0.000
112	A	115	GLY	0	0.011	0.021	23.601	0.441	0.441	0.000	0.000	0.000
113	A	116	ALA	0	0.010	0.004	26.126	0.406	0.406	0.000	0.000	0.000
114	A	117	MET	0	-0.013	-0.001	22.859	0.346	0.346	0.000	0.000	0.000
115	A	118	ASN	0	-0.048	-0.046	25.829	0.508	0.508	0.000	0.000	0.000
116	A	119	TYR	0	-0.006	0.017	28.565	0.492	0.492	0.000	0.000	0.000
117	A	120	PHE	0	0.012	-0.016	28.749	0.333	0.333	0.000	0.000	0.000
118	A	121	ALA	0	0.002	0.011	28.809	0.234	0.234	0.000	0.000	0.000
119	A	122	GLY	0	-0.004	0.010	30.864	0.262	0.262	0.000	0.000	0.000
120	A	123	ALA	0	-0.017	-0.011	34.036	0.340	0.340	0.000	0.000	0.000
121	A	124	ALA	0	0.030	0.024	35.896	0.170	0.170	0.000	0.000	0.000
122	A	125	ASP	-1	-0.890	-0.926	37.772	-7.597	-7.597	0.000	0.000	0.000
123	A	126	LYS	1	0.825	0.905	37.311	8.554	8.554	0.000	0.000	0.000
124	A	127	VAL	0	0.041	0.025	38.705	0.028	0.028	0.000	0.000	0.000
125	A	128	THR	0	-0.019	0.001	41.796	0.013	0.013	0.000	0.000	0.000
126	A	129	TRP	0	0.010	-0.013	37.519	0.067	0.067	0.000	0.000	0.000
127	A	130	THR	0	-0.024	-0.023	44.399	0.109	0.109	0.000	0.000	0.000
128	A	131	GLU	-1	-0.794	-0.865	48.184	-6.338	-6.338	0.000	0.000	0.000
129	A	132	THR	0	-0.023	-0.012	51.382	0.102	0.102	0.000	0.000	0.000
130	A	133	ARG	1	0.852	0.919	50.655	6.210	6.210	0.000	0.000	0.000
131	A	134	THR	0	0.018	0.005	57.200	0.038	0.038	0.000	0.000	0.000
132	A	135	GLY	0	0.008	-0.002	61.027	-0.021	-0.021	0.000	0.000	0.000
133	A	136	SER	0	-0.038	-0.027	63.387	0.057	0.057	0.000	0.000	0.000
134	A	137	TYR	0	-0.015	-0.004	64.002	0.065	0.065	0.000	0.000	0.000
135	A	138	GLY	0	0.020	0.027	64.628	0.014	0.014	0.000	0.000	0.000
136	A	139	GLN	0	0.076	0.028	58.692	0.011	0.011	0.000	0.000	0.000
137	A	140	SER	0	-0.015	-0.012	56.796	0.026	0.026	0.000	0.000	0.000
138	A	141	ILE	0	0.037	0.023	52.108	-0.015	-0.015	0.000	0.000	0.000
139	A	142	VAL	0	-0.057	-0.031	50.156	0.009	0.009	0.000	0.000	0.000
140	A	143	SER	0	-0.005	-0.003	47.358	-0.059	-0.059	0.000	0.000	0.000
141	A	144	ARG	1	0.838	0.915	42.473	7.462	7.462	0.000	0.000	0.000
142	A	145	GLU	-1	-0.805	-0.874	42.896	-7.043	-7.043	0.000	0.000	0.000
143	A	146	PRO	0	0.025	0.000	37.719	-0.013	-0.013	0.000	0.000	0.000
144	A	147	VAL	0	-0.052	-0.040	37.322	0.159	0.159	0.000	0.000	0.000
145	A	148	GLY	0	0.031	0.015	37.993	0.153	0.153	0.000	0.000	0.000
146	A	149	VAL	0	-0.026	-0.007	33.131	-0.274	-0.274	0.000	0.000	0.000
147	A	150	VAL	0	0.008	-0.004	31.259	0.159	0.159	0.000	0.000	0.000
148	A	151	GLY	0	0.019	0.009	30.715	-0.380	-0.380	0.000	0.000	0.000
149	A	152	ALA	0	-0.010	-0.013	27.533	0.215	0.215	0.000	0.000	0.000
150	A	153	ILE	0	-0.039	-0.021	26.565	-0.459	-0.459	0.000	0.000	0.000
151	A	154	VAL	0	-0.009	-0.001	22.512	0.314	0.314	0.000	0.000	0.000
152	A	155	ALA	0	0.004	0.003	23.920	-0.306	-0.306	0.000	0.000	0.000
153	A	156	TRP	0	0.047	0.009	19.195	-0.264	-0.264	0.000	0.000	0.000
154	A	157	ASN	0	-0.058	-0.034	19.190	-0.740	-0.740	0.000	0.000	0.000
155	A	158	VAL	0	0.051	0.018	20.167	-0.121	-0.121	0.000	0.000	0.000
156	A	159	PRO	0	-0.001	0.027	16.717	0.483	0.483	0.000	0.000	0.000
157	A	160	LEU	0	0.035	0.010	16.564	0.378	0.378	0.000	0.000	0.000
158	A	161	PHE	0	0.042	0.026	19.047	0.568	0.568	0.000	0.000	0.000
159	A	162	LEU	0	-0.005	-0.002	22.514	0.691	0.691	0.000	0.000	0.000
160	A	163	ALA	0	0.012	0.005	20.484	0.443	0.443	0.000	0.000	0.000
161	A	164	VAL	0	-0.017	-0.014	21.566	0.419	0.419	0.000	0.000	0.000
162	A	165	ASN	0	-0.024	-0.030	23.985	0.744	0.744	0.000	0.000	0.000
163	A	166	LYS	1	0.772	0.881	26.250	11.195	11.195	0.000	0.000	0.000
164	A	167	ILE	0	-0.002	-0.004	22.650	0.361	0.361	0.000	0.000	0.000
165	A	168	ALA	0	0.005	0.008	26.543	0.350	0.350	0.000	0.000	0.000
166	A	169	PRO	0	-0.010	0.008	28.127	0.318	0.318	0.000	0.000	0.000
167	A	170	ALA	0	0.053	0.026	30.310	0.355	0.355	0.000	0.000	0.000
168	A	171	LEU	0	-0.005	-0.003	26.588	0.247	0.247	0.000	0.000	0.000
169	A	172	LEU	0	-0.004	-0.002	31.081	0.277	0.277	0.000	0.000	0.000
170	A	173	ALA	0	0.005	-0.007	33.526	0.320	0.320	0.000	0.000	0.000
171	A	174	GLY	0	-0.016	-0.002	34.614	0.292	0.292	0.000	0.000	0.000
172	A	175	CYS	0	-0.074	-0.015	33.621	0.228	0.228	0.000	0.000	0.000
173	A	176	THR	0	-0.031	-0.016	31.396	-0.230	-0.230	0.000	0.000	0.000
174	A	177	ILE	0	-0.011	-0.009	27.166	0.132	0.132	0.000	0.000	0.000
175	A	178	VAL	0	0.002	0.003	26.741	-0.468	-0.468	0.000	0.000	0.000
176	A	179	LEU	0	0.009	0.006	21.913	0.247	0.247	0.000	0.000	0.000
177	A	180	LYS	1	0.838	0.909	23.422	12.981	12.981	0.000	0.000	0.000
178	A	181	PRO	0	0.009	0.005	19.075	0.389	0.389	0.000	0.000	0.000
179	A	182	ALA	0	-0.012	0.004	20.210	0.340	0.340	0.000	0.000	0.000
180	A	183	ALA	0	-0.003	-0.001	18.999	-0.686	-0.686	0.000	0.000	0.000
181	A	184	GLU	-1	-0.869	-0.954	16.588	-16.391	-16.391	0.000	0.000	0.000
182	A	185	THR	0	-0.041	-0.025	14.900	-0.889	-0.889	0.000	0.000	0.000
183	A	186	PRO	0	0.018	0.017	13.857	0.810	0.810	0.000	0.000	0.000
184	A	187	LEU	0	0.019	0.007	8.909	0.004	0.004	0.000	0.000	0.000
185	A	188	THR	0	-0.048	-0.062	12.651	0.551	0.551	0.000	0.000	0.000
186	A	189	ALA	0	-0.002	0.000	14.315	0.863	0.863	0.000	0.000	0.000
187	A	190	ASN	0	-0.027	-0.011	13.733	1.970	1.970	0.000	0.000	0.000
188	A	191	ALA	0	0.057	0.034	12.218	0.730	0.730	0.000	0.000	0.000
189	A	192	LEU	0	-0.007	-0.007	14.277	0.731	0.731	0.000	0.000	0.000
190	A	193	ALA	0	0.011	0.004	17.773	0.887	0.887	0.000	0.000	0.000
191	A	194	GLU	-1	-0.887	-0.927	13.363	-22.892	-22.892	0.000	0.000	0.000
192	A	195	VAL	0	-0.010	-0.005	16.309	0.609	0.609	0.000	0.000	0.000
193	A	196	PHE	0	0.032	-0.009	18.774	0.778	0.778	0.000	0.000	0.000
194	A	197	ALA	0	-0.005	0.004	20.362	0.648	0.648	0.000	0.000	0.000
195	A	198	GLU	-1	-0.849	-0.898	16.716	-17.838	-17.838	0.000	0.000	0.000
196	A	199	VAL	0	-0.099	-0.047	21.376	0.448	0.448	0.000	0.000	0.000
197	A	200	GLY	0	-0.012	0.001	24.170	0.567	0.567	0.000	0.000	0.000
198	A	201	LEU	0	-0.042	-0.011	25.472	0.521	0.521	0.000	0.000	0.000
199	A	202	PRO	0	-0.029	-0.017	26.590	-0.228	-0.228	0.000	0.000	0.000
200	A	203	GLU	-1	-0.838	-0.936	26.145	-11.836	-11.836	0.000	0.000	0.000
201	A	204	GLY	0	-0.046	-0.032	27.529	0.415	0.415	0.000	0.000	0.000
202	A	205	VAL	0	-0.007	-0.005	28.897	0.057	0.057	0.000	0.000	0.000
203	A	206	LEU	0	0.032	0.027	22.417	0.040	0.040	0.000	0.000	0.000
204	A	207	SER	0	-0.025	-0.010	24.029	-0.190	-0.190	0.000	0.000	0.000
205	A	208	VAL	0	-0.030	-0.009	19.215	0.161	0.161	0.000	0.000	0.000
206	A	209	VAL	0	-0.016	-0.014	21.138	-0.406	-0.406	0.000	0.000	0.000
207	A	210	PRO	0	0.041	0.014	17.464	0.469	0.469	0.000	0.000	0.000
208	A	211	GLY	0	0.058	0.022	20.341	0.068	0.068	0.000	0.000	0.000
209	A	212	GLY	0	0.029	0.024	22.287	0.006	0.006	0.000	0.000	0.000
210	A	213	ILE	0	-0.008	-0.016	24.514	0.171	0.171	0.000	0.000	0.000
211	A	214	GLU	-1	-0.899	-0.947	27.522	-11.495	-11.495	0.000	0.000	0.000
212	A	215	THR	0	0.001	-0.005	24.480	0.286	0.286	0.000	0.000	0.000
213	A	216	GLY	0	0.031	0.012	27.528	0.137	0.137	0.000	0.000	0.000
214	A	217	GLN	0	-0.075	-0.039	29.223	0.257	0.257	0.000	0.000	0.000
215	A	218	ALA	0	0.012	0.027	30.025	0.353	0.353	0.000	0.000	0.000
216	A	219	LEU	0	0.047	0.016	28.065	0.282	0.282	0.000	0.000	0.000
217	A	220	THR	0	-0.078	-0.055	31.688	0.378	0.378	0.000	0.000	0.000
218	A	221	SER	0	-0.064	-0.061	34.714	0.298	0.298	0.000	0.000	0.000
219	A	222	ASN	0	0.014	0.008	34.062	0.402	0.402	0.000	0.000	0.000
220	A	223	PRO	0	0.033	0.002	36.347	-0.020	-0.020	0.000	0.000	0.000
221	A	224	ASP	-1	-0.930	-0.955	36.930	-8.118	-8.118	0.000	0.000	0.000
222	A	225	ILE	0	-0.044	-0.014	32.731	-0.171	-0.171	0.000	0.000	0.000
223	A	226	ASP	-1	-0.813	-0.883	36.511	-8.020	-8.020	0.000	0.000	0.000
224	A	227	MET	0	-0.037	-0.008	35.631	0.257	0.257	0.000	0.000	0.000
225	A	228	PHE	0	0.012	0.001	33.236	-0.327	-0.327	0.000	0.000	0.000
226	A	229	THR	0	0.010	-0.004	30.258	0.028	0.028	0.000	0.000	0.000
227	A	230	PHE	0	0.009	0.001	29.634	-0.377	-0.377	0.000	0.000	0.000
228	A	231	THR	0	0.032	0.018	27.364	0.222	0.222	0.000	0.000	0.000
229	A	232	GLY	0	0.030	0.006	27.549	-0.525	-0.525	0.000	0.000	0.000
230	A	233	SER	0	0.024	0.018	28.823	0.361	0.361	0.000	0.000	0.000
231	A	234	SER	0	0.055	-0.011	31.260	-0.007	-0.007	0.000	0.000	0.000
232	A	235	ALA	0	-0.065	-0.021	33.926	0.276	0.276	0.000	0.000	0.000
233	A	236	VAL	0	0.028	0.011	30.479	0.196	0.196	0.000	0.000	0.000
234	A	237	GLY	0	0.068	0.038	33.556	0.080	0.080	0.000	0.000	0.000
235	A	238	ARG	1	0.907	0.958	35.046	8.183	8.183	0.000	0.000	0.000
236	A	239	GLU	-1	-0.843	-0.896	35.589	-9.034	-9.034	0.000	0.000	0.000
237	A	240	VAL	0	0.024	0.012	32.614	0.122	0.122	0.000	0.000	0.000
238	A	241	GLY	0	0.051	0.024	35.935	0.113	0.113	0.000	0.000	0.000
239	A	242	ARG	1	0.907	0.956	39.006	7.555	7.555	0.000	0.000	0.000
240	A	243	ARG	1	0.831	0.909	36.151	9.260	9.260	0.000	0.000	0.000
241	A	244	ALA	0	0.013	0.015	37.817	0.082	0.082	0.000	0.000	0.000
242	A	245	ALA	0	-0.004	-0.001	39.675	0.149	0.149	0.000	0.000	0.000
243	A	246	GLU	-1	-0.976	-0.982	42.890	-6.894	-6.894	0.000	0.000	0.000
244	A	247	MET	0	-0.074	-0.025	37.618	0.130	0.130	0.000	0.000	0.000
245	A	248	LEU	0	-0.053	-0.028	43.128	0.036	0.036	0.000	0.000	0.000
246	A	249	LYS	1	0.859	0.945	39.466	8.006	8.006	0.000	0.000	0.000
247	A	250	PRO	0	-0.009	-0.005	39.899	-0.004	-0.004	0.000	0.000	0.000
248	A	251	CYS	0	-0.007	-0.010	36.233	-0.314	-0.314	0.000	0.000	0.000
249	A	252	THR	0	0.022	0.044	34.499	0.118	0.118	0.000	0.000	0.000
250	A	253	LEU	0	-0.063	-0.042	34.307	-0.271	-0.271	0.000	0.000	0.000
251	A	254	GLU	-1	-0.812	-0.901	31.338	-9.060	-9.060	0.000	0.000	0.000
252	A	255	LEU	0	-0.087	-0.052	31.578	-0.292	-0.292	0.000	0.000	0.000
253	A	256	GLY	0	0.070	0.038	31.980	-0.166	-0.166	0.000	0.000	0.000
254	A	257	GLY	0	-0.021	-0.016	33.007	0.314	0.314	0.000	0.000	0.000
255	A	258	LYS	1	0.792	0.905	34.330	8.500	8.500	0.000	0.000	0.000
256	A	259	SER	0	0.021	0.015	34.779	0.355	0.355	0.000	0.000	0.000
257	A	260	ALA	0	-0.002	0.005	37.327	-0.074	-0.074	0.000	0.000	0.000
258	A	261	ALA	0	0.012	0.018	37.999	0.048	0.048	0.000	0.000	0.000
259	A	262	ILE	0	-0.021	-0.017	39.945	0.103	0.103	0.000	0.000	0.000
260	A	263	ILE	0	0.022	0.009	41.680	0.003	0.003	0.000	0.000	0.000
261	A	264	LEU	0	0.023	0.033	44.770	0.129	0.129	0.000	0.000	0.000
262	A	265	GLU	-1	-0.820	-0.883	48.161	-5.903	-5.903	0.000	0.000	0.000
263	A	266	ASP	-1	-0.806	-0.864	49.708	-6.328	-6.328	0.000	0.000	0.000
264	A	267	VAL	0	-0.016	0.011	43.999	-0.044	-0.044	0.000	0.000	0.000
265	A	268	ASP	-1	-0.826	-0.910	44.566	-6.962	-6.962	0.000	0.000	0.000
266	A	269	LEU	0	0.003	-0.009	42.461	-0.199	-0.199	0.000	0.000	0.000
267	A	270	ALA	0	-0.010	-0.003	41.172	-0.205	-0.205	0.000	0.000	0.000
268	A	271	ALA	0	-0.018	-0.006	39.712	-0.228	-0.228	0.000	0.000	0.000
269	A	272	ALA	0	-0.007	-0.004	38.850	-0.207	-0.207	0.000	0.000	0.000
270	A	273	ILE	0	-0.012	-0.004	36.754	-0.242	-0.242	0.000	0.000	0.000
271	A	274	PRO	0	0.006	-0.002	33.924	-0.248	-0.248	0.000	0.000	0.000
272	A	275	MET	0	-0.016	-0.003	32.759	-0.386	-0.386	0.000	0.000	0.000
273	A	276	MET	0	0.001	0.012	33.328	-0.173	-0.173	0.000	0.000	0.000
274	A	277	VAL	0	0.023	0.020	32.805	-0.158	-0.158	0.000	0.000	0.000
275	A	278	PHE	0	0.018	0.008	24.903	-0.254	-0.254	0.000	0.000	0.000
276	A	279	SER	0	-0.033	-0.041	29.340	-0.269	-0.269	0.000	0.000	0.000
277	A	280	GLY	0	0.054	0.032	31.293	0.002	0.002	0.000	0.000	0.000
278	A	281	VAL	0	0.005	-0.007	27.896	-0.195	-0.195	0.000	0.000	0.000
279	A	282	MET	0	-0.016	0.019	25.410	-0.536	-0.536	0.000	0.000	0.000
280	A	283	ASN	0	0.009	-0.016	20.754	-0.449	-0.449	0.000	0.000	0.000
281	A	284	ALA	0	0.049	0.031	22.164	-0.148	-0.148	0.000	0.000	0.000
282	A	285	GLY	0	0.024	0.004	23.946	0.145	0.145	0.000	0.000	0.000
283	A	286	GLN	0	-0.091	-0.022	20.674	0.171	0.171	0.000	0.000	0.000
284	A	287	GLY	0	0.056	0.015	24.624	-0.528	-0.528	0.000	0.000	0.000
285	A	288	CYS	0	-0.014	0.018	27.238	0.247	0.247	0.000	0.000	0.000
286	A	289	VAL	0	0.039	0.002	29.406	0.339	0.339	0.000	0.000	0.000
287	A	290	ASN	0	-0.050	-0.024	27.492	0.181	0.181	0.000	0.000	0.000
288	A	291	GLN	0	-0.018	0.006	31.540	0.484	0.484	0.000	0.000	0.000
289	A	292	THR	0	0.002	-0.010	32.055	0.157	0.157	0.000	0.000	0.000
290	A	293	ARG	1	0.758	0.886	34.730	7.710	7.710	0.000	0.000	0.000
291	A	294	ILE	0	0.040	0.013	36.542	-0.025	-0.025	0.000	0.000	0.000
292	A	295	LEU	0	-0.011	-0.004	40.195	0.108	0.108	0.000	0.000	0.000
293	A	296	ALA	0	0.011	-0.003	43.976	-0.008	-0.008	0.000	0.000	0.000
294	A	297	PRO	0	0.050	0.041	45.927	0.067	0.067	0.000	0.000	0.000
295	A	298	ARG	1	0.941	0.956	49.615	6.188	6.188	0.000	0.000	0.000
296	A	299	SER	0	-0.062	-0.068	51.515	-0.038	-0.038	0.000	0.000	0.000
297	A	300	ARG	1	0.772	0.837	47.774	6.510	6.510	0.000	0.000	0.000
298	A	301	TYR	0	-0.028	-0.010	44.723	-0.138	-0.138	0.000	0.000	0.000
299	A	302	ASP	-1	-0.853	-0.944	46.026	-6.591	-6.591	0.000	0.000	0.000
300	A	303	GLU	-1	-0.865	-0.891	45.546	-6.704	-6.704	0.000	0.000	0.000
301	A	304	ILE	0	0.014	0.004	42.266	-0.201	-0.201	0.000	0.000	0.000
302	A	305	VAL	0	0.021	0.009	41.613	-0.228	-0.228	0.000	0.000	0.000
303	A	306	ALA	0	-0.013	0.015	40.764	-0.223	-0.223	0.000	0.000	0.000
304	A	307	ALA	0	-0.009	-0.001	40.094	-0.205	-0.205	0.000	0.000	0.000
305	A	308	VAL	0	0.012	-0.005	36.316	-0.252	-0.252	0.000	0.000	0.000
306	A	309	THR	0	-0.017	-0.025	35.945	-0.307	-0.307	0.000	0.000	0.000
307	A	310	ASN	0	-0.014	-0.009	35.619	-0.276	-0.276	0.000	0.000	0.000
308	A	311	PHE	0	0.003	0.016	31.150	-0.179	-0.179	0.000	0.000	0.000
309	A	312	VAL	0	-0.004	-0.017	30.815	-0.325	-0.325	0.000	0.000	0.000
310	A	313	THR	0	-0.058	-0.055	30.531	-0.299	-0.299	0.000	0.000	0.000
311	A	314	ALA	0	-0.017	0.007	31.224	-0.119	-0.119	0.000	0.000	0.000
312	A	315	LEU	0	-0.051	-0.015	26.904	-0.292	-0.292	0.000	0.000	0.000
313	A	316	PRO	0	-0.009	0.017	23.329	-0.079	-0.079	0.000	0.000	0.000
314	A	317	VAL	0	0.001	-0.011	21.828	-0.294	-0.294	0.000	0.000	0.000
315	A	318	GLY	0	0.023	0.007	18.990	0.131	0.131	0.000	0.000	0.000
316	A	319	PRO	0	0.036	0.016	13.427	-0.164	-0.164	0.000	0.000	0.000
317	A	320	PRO	0	-0.012	-0.014	10.789	0.400	0.400	0.000	0.000	0.000
318	A	321	SER	0	-0.037	-0.017	11.445	-0.054	-0.054	0.000	0.000	0.000
319	A	322	ASP	-1	-0.829	-0.912	13.008	-14.157	-14.157	0.000	0.000	0.000
320	A	323	PRO	0	-0.057	-0.046	16.576	-0.023	-0.023	0.000	0.000	0.000
321	A	324	ALA	0	-0.027	-0.018	17.810	0.474	0.474	0.000	0.000	0.000
322	A	325	ALA	0	-0.018	0.009	18.867	0.620	0.620	0.000	0.000	0.000
323	A	326	GLN	0	-0.020	-0.007	20.632	-0.574	-0.574	0.000	0.000	0.000
324	A	327	ILE	0	-0.039	-0.021	22.093	0.171	0.171	0.000	0.000	0.000
325	A	328	GLY	0	0.075	0.034	18.502	-0.325	-0.325	0.000	0.000	0.000
326	A	329	PRO	0	-0.074	-0.016	16.072	0.852	0.852	0.000	0.000	0.000
327	A	330	LEU	0	0.015	0.009	19.358	0.164	0.164	0.000	0.000	0.000
328	A	331	ILE	0	0.024	0.000	16.896	-0.599	-0.599	0.000	0.000	0.000
329	A	332	SER	0	0.025	-0.004	18.210	-0.416	-0.416	0.000	0.000	0.000
330	A	333	GLU	-1	-0.724	-0.831	20.492	-12.572	-12.572	0.000	0.000	0.000
331	A	334	LYS	1	0.932	0.983	22.879	12.184	12.184	0.000	0.000	0.000
332	A	335	GLN	0	0.008	0.004	23.387	0.718	0.718	0.000	0.000	0.000
333	A	336	ARG	1	0.787	0.875	21.627	13.792	13.792	0.000	0.000	0.000
334	A	337	THR	0	0.005	-0.016	25.633	0.517	0.517	0.000	0.000	0.000
335	A	338	ARG	1	0.874	0.937	28.346	10.062	10.062	0.000	0.000	0.000
336	A	339	VAL	0	0.011	0.012	27.140	0.378	0.378	0.000	0.000	0.000
337	A	340	GLU	-1	-0.749	-0.859	27.944	-10.762	-10.762	0.000	0.000	0.000
338	A	341	GLY	0	0.000	0.006	31.212	0.344	0.344	0.000	0.000	0.000
339	A	342	TYR	0	-0.055	-0.068	32.137	0.193	0.193	0.000	0.000	0.000
340	A	343	ILE	0	-0.007	0.005	31.126	0.278	0.278	0.000	0.000	0.000
341	A	344	ALA	0	0.006	0.002	35.124	0.259	0.259	0.000	0.000	0.000
342	A	345	LYS	1	0.876	0.928	37.394	7.678	7.678	0.000	0.000	0.000
343	A	346	GLY	0	0.023	-0.001	38.361	0.213	0.213	0.000	0.000	0.000
344	A	347	ILE	0	-0.016	-0.008	37.786	0.206	0.206	0.000	0.000	0.000
345	A	348	GLU	-1	-0.989	-0.994	41.096	-7.472	-7.472	0.000	0.000	0.000
346	A	349	GLU	-1	-0.817	-0.866	43.113	-7.207	-7.207	0.000	0.000	0.000
347	A	350	GLY	0	-0.013	-0.002	44.708	0.142	0.142	0.000	0.000	0.000
348	A	351	ALA	0	-0.022	0.005	41.679	0.080	0.080	0.000	0.000	0.000
349	A	352	ARG	1	0.847	0.904	42.598	6.830	6.830	0.000	0.000	0.000
350	A	353	LEU	0	-0.017	0.005	35.487	-0.063	-0.063	0.000	0.000	0.000
351	A	354	VAL	0	-0.048	-0.033	38.508	0.163	0.163	0.000	0.000	0.000
352	A	355	CYS	0	-0.025	-0.008	33.351	0.016	0.016	0.000	0.000	0.000
353	A	356	GLY	0	0.030	0.027	31.841	-0.064	-0.064	0.000	0.000	0.000
354	A	357	GLY	0	0.010	-0.014	32.114	0.233	0.233	0.000	0.000	0.000
355	A	358	GLY	0	0.009	0.014	30.790	0.110	0.110	0.000	0.000	0.000
356	A	359	ARG	1	0.797	0.861	25.207	11.520	11.520	0.000	0.000	0.000
357	A	360	PRO	0	-0.035	-0.015	23.054	0.402	0.402	0.000	0.000	0.000
358	A	361	GLU	-1	-0.868	-0.942	24.510	-11.810	-11.810	0.000	0.000	0.000
359	A	362	GLY	0	0.004	0.006	22.735	-0.321	-0.321	0.000	0.000	0.000
360	A	363	LEU	0	-0.053	-0.028	18.354	-0.811	-0.811	0.000	0.000	0.000
361	A	364	ASP	-1	-0.897	-0.950	19.630	-13.263	-13.263	0.000	0.000	0.000
362	A	365	ASN	0	-0.097	-0.047	15.249	0.608	0.608	0.000	0.000	0.000
363	A	366	GLY	0	0.025	0.032	16.153	-1.117	-1.117	0.000	0.000	0.000
364	A	367	PHE	0	-0.052	-0.025	16.952	0.943	0.943	0.000	0.000	0.000
365	A	368	PHE	0	0.017	0.006	16.812	0.447	0.447	0.000	0.000	0.000
366	A	369	ILE	0	-0.012	0.000	21.882	0.280	0.280	0.000	0.000	0.000
367	A	370	GLN	0	-0.022	-0.013	25.238	-0.023	-0.023	0.000	0.000	0.000
368	A	371	PRO	0	0.014	0.009	26.276	0.206	0.206	0.000	0.000	0.000
369	A	372	THR	0	-0.011	-0.010	28.964	0.301	0.301	0.000	0.000	0.000
370	A	373	VAL	0	0.002	0.003	32.367	-0.024	-0.024	0.000	0.000	0.000
371	A	374	PHE	0	0.013	0.005	35.649	0.082	0.082	0.000	0.000	0.000
372	A	375	ALA	0	0.012	0.005	39.086	0.004	0.004	0.000	0.000	0.000
373	A	376	ASP	-1	-0.847	-0.933	42.511	-6.728	-6.728	0.000	0.000	0.000
374	A	377	VAL	0	-0.011	0.001	40.915	0.032	0.032	0.000	0.000	0.000
375	A	378	ASP	-1	-0.831	-0.939	44.347	-6.436	-6.436	0.000	0.000	0.000
376	A	379	ASN	0	-0.007	-0.031	44.103	-0.307	-0.307	0.000	0.000	0.000
377	A	380	LYS	1	0.929	0.957	44.560	6.126	6.126	0.000	0.000	0.000
378	A	381	MET	0	-0.017	0.040	42.769	-0.047	-0.047	0.000	0.000	0.000
379	A	382	THR	0	-0.023	-0.043	38.625	-0.122	-0.122	0.000	0.000	0.000
380	A	383	ILE	0	-0.010	-0.004	37.068	-0.166	-0.166	0.000	0.000	0.000
381	A	384	ALA	0	-0.028	0.006	37.999	-0.193	-0.193	0.000	0.000	0.000
382	A	385	GLN	0	-0.025	-0.033	40.298	-0.121	-0.121	0.000	0.000	0.000
383	A	386	GLU	-1	-0.877	-0.909	36.511	-8.452	-8.452	0.000	0.000	0.000
384	A	387	GLU	-1	-0.867	-0.933	31.364	-10.065	-10.065	0.000	0.000	0.000
385	A	388	ILE	0	-0.029	-0.018	30.547	-0.143	-0.143	0.000	0.000	0.000
386	A	389	PHE	0	-0.061	-0.033	24.783	-0.376	-0.376	0.000	0.000	0.000
387	A	390	GLY	0	0.089	0.039	26.390	-0.517	-0.517	0.000	0.000	0.000
388	A	391	PRO	0	-0.042	0.001	25.707	0.380	0.380	0.000	0.000	0.000
389	A	392	VAL	0	0.008	-0.009	28.298	0.168	0.168	0.000	0.000	0.000
390	A	393	LEU	0	-0.041	-0.004	32.042	0.061	0.061	0.000	0.000	0.000
391	A	394	ALA	0	0.010	0.003	35.039	0.117	0.117	0.000	0.000	0.000
392	A	395	ILE	0	0.017	0.010	38.747	0.046	0.046	0.000	0.000	0.000
393	A	396	ILE	0	0.001	0.010	41.461	0.137	0.137	0.000	0.000	0.000
394	A	397	PRO	0	-0.065	-0.022	44.484	0.022	0.022	0.000	0.000	0.000
395	A	398	TYR	0	-0.064	-0.063	47.179	0.069	0.069	0.000	0.000	0.000
396	A	399	ASP	-1	-0.938	-0.968	50.311	-5.616	-5.616	0.000	0.000	0.000
397	A	400	THR	0	-0.018	-0.032	53.865	-0.013	-0.013	0.000	0.000	0.000
398	A	401	GLU	-1	-0.856	-0.951	51.774	-6.098	-6.098	0.000	0.000	0.000
399	A	402	GLU	-1	-0.905	-0.960	51.713	-5.796	-5.796	0.000	0.000	0.000
400	A	403	ASP	-1	-0.824	-0.885	52.134	-5.904	-5.904	0.000	0.000	0.000
401	A	404	ALA	0	-0.008	0.000	47.969	-0.138	-0.138	0.000	0.000	0.000
402	A	405	ILE	0	-0.001	-0.006	47.657	-0.179	-0.179	0.000	0.000	0.000
403	A	406	ALA	0	-0.036	-0.013	48.702	-0.101	-0.101	0.000	0.000	0.000
404	A	407	ILE	0	0.025	0.002	45.510	-0.100	-0.100	0.000	0.000	0.000
405	A	408	ALA	0	-0.002	0.006	44.127	-0.171	-0.171	0.000	0.000	0.000
406	A	409	ASN	0	-0.059	-0.036	44.037	-0.278	-0.278	0.000	0.000	0.000
407	A	410	ASP	-1	-0.911	-0.933	46.161	-6.760	-6.760	0.000	0.000	0.000
408	A	411	SER	0	0.084	0.046	41.014	-0.204	-0.204	0.000	0.000	0.000
409	A	412	VAL	0	-0.012	0.002	40.084	0.089	0.089	0.000	0.000	0.000
410	A	413	TYR	0	-0.044	-0.023	35.237	-0.024	-0.024	0.000	0.000	0.000
411	A	414	GLY	0	0.047	0.004	38.947	0.235	0.235	0.000	0.000	0.000
412	A	415	LEU	0	0.028	0.028	32.491	0.083	0.083	0.000	0.000	0.000
413	A	416	ALA	0	-0.010	0.014	35.004	-0.013	-0.013	0.000	0.000	0.000
414	A	417	GLY	0	0.009	0.010	37.054	0.156	0.156	0.000	0.000	0.000
415	A	418	SER	0	0.031	-0.007	38.062	-0.095	-0.095	0.000	0.000	0.000
416	A	419	VAL	0	-0.061	0.003	40.098	0.136	0.136	0.000	0.000	0.000
417	A	420	TRP	0	0.004	0.009	36.207	-0.090	-0.090	0.000	0.000	0.000
418	A	421	THR	0	-0.022	-0.045	43.429	0.136	0.136	0.000	0.000	0.000
419	A	422	THR	0	-0.025	-0.032	46.308	-0.070	-0.070	0.000	0.000	0.000
420	A	423	ASP	-1	-0.820	-0.891	48.836	-5.934	-5.934	0.000	0.000	0.000
421	A	424	VAL	0	0.049	0.013	46.271	-0.057	-0.057	0.000	0.000	0.000
422	A	425	PRO	0	-0.032	-0.024	48.604	-0.059	-0.059	0.000	0.000	0.000
423	A	426	LYS	1	0.865	0.947	50.916	5.896	5.896	0.000	0.000	0.000
424	A	427	GLY	0	0.067	0.025	46.956	-0.046	-0.046	0.000	0.000	0.000
425	A	428	ILE	0	-0.016	-0.009	47.091	-0.072	-0.072	0.000	0.000	0.000
426	A	429	LYS	1	0.871	0.935	48.433	5.862	5.862	0.000	0.000	0.000
427	A	430	ILE	0	0.035	0.034	46.422	0.035	0.035	0.000	0.000	0.000
428	A	431	SER	0	-0.035	-0.026	44.680	-0.057	-0.057	0.000	0.000	0.000
429	A	432	GLN	0	-0.014	-0.014	46.305	0.075	0.075	0.000	0.000	0.000
430	A	433	GLN	0	-0.053	-0.027	48.882	0.151	0.151	0.000	0.000	0.000
431	A	434	ILE	0	0.001	0.025	43.529	0.021	0.021	0.000	0.000	0.000
432	A	435	ARG	1	0.893	0.950	45.559	6.527	6.527	0.000	0.000	0.000
433	A	436	THR	0	-0.040	-0.051	39.730	-0.136	-0.136	0.000	0.000	0.000
434	A	437	GLY	0	-0.020	-0.005	39.097	0.132	0.132	0.000	0.000	0.000
435	A	438	THR	0	-0.016	0.003	35.964	-0.053	-0.053	0.000	0.000	0.000
436	A	439	TYR	0	0.014	-0.020	38.847	0.055	0.055	0.000	0.000	0.000
437	A	440	GLY	0	0.013	0.024	38.533	-0.092	-0.092	0.000	0.000	0.000
438	A	441	ILE	0	0.005	-0.011	39.532	0.135	0.135	0.000	0.000	0.000
439	A	442	ASN	0	-0.037	-0.034	40.952	-0.067	-0.067	0.000	0.000	0.000
440	A	443	TRP	0	0.010	0.006	33.741	-0.237	-0.237	0.000	0.000	0.000
441	A	444	TYR	0	-0.015	-0.034	32.280	0.072	0.072	0.000	0.000	0.000
442	A	445	ALA	0	-0.010	0.003	32.464	-0.312	-0.312	0.000	0.000	0.000
443	A	446	PHE	0	-0.008	-0.003	28.853	0.266	0.266	0.000	0.000	0.000
444	A	447	ASP	-1	-0.843	-0.912	32.321	-9.393	-9.393	0.000	0.000	0.000
445	A	448	PRO	0	-0.013	-0.009	30.222	0.082	0.082	0.000	0.000	0.000
446	A	449	GLY	0	0.039	0.006	32.363	0.012	0.012	0.000	0.000	0.000
447	A	450	SER	0	-0.063	-0.035	35.736	0.375	0.375	0.000	0.000	0.000
448	A	451	PRO	0	-0.032	0.000	36.055	-0.257	-0.257	0.000	0.000	0.000
449	A	452	PHE	0	-0.010	-0.016	31.888	0.079	0.079	0.000	0.000	0.000
450	A	453	GLY	0	0.089	0.033	35.434	-0.023	-0.023	0.000	0.000	0.000
451	A	454	GLY	0	-0.063	-0.032	36.393	0.211	0.211	0.000	0.000	0.000
452	A	455	TYR	0	0.004	0.013	38.281	0.299	0.299	0.000	0.000	0.000
453	A	456	LYS	1	0.833	0.910	40.618	7.121	7.121	0.000	0.000	0.000
454	A	457	ASN	0	-0.010	-0.007	38.813	0.002	0.002	0.000	0.000	0.000
455	A	458	SER	0	-0.008	-0.015	36.362	-0.147	-0.147	0.000	0.000	0.000
456	A	459	GLY	0	-0.025	-0.005	35.816	-0.286	-0.286	0.000	0.000	0.000
457	A	460	ILE	0	-0.050	-0.019	37.519	0.293	0.293	0.000	0.000	0.000
458	A	461	GLY	0	0.067	0.038	38.077	-0.191	-0.191	0.000	0.000	0.000
459	A	462	ARG	1	0.783	0.891	37.124	8.170	8.170	0.000	0.000	0.000
460	A	463	GLU	-1	-0.784	-0.872	30.596	-10.505	-10.505	0.000	0.000	0.000
461	A	464	ASN	0	-0.013	-0.013	31.246	-0.016	-0.016	0.000	0.000	0.000
462	A	465	GLY	0	0.049	0.042	33.729	0.227	0.227	0.000	0.000	0.000
463	A	466	PRO	0	-0.010	-0.020	36.096	-0.196	-0.196	0.000	0.000	0.000
464	A	467	GLU	-1	-0.817	-0.915	38.398	-7.995	-7.995	0.000	0.000	0.000
465	A	468	GLY	0	-0.010	0.012	34.855	0.010	0.010	0.000	0.000	0.000
466	A	469	VAL	0	-0.025	-0.019	34.350	-0.227	-0.227	0.000	0.000	0.000
467	A	470	GLU	-1	-0.887	-0.942	36.103	-7.420	-7.420	0.000	0.000	0.000
468	A	471	HIS	0	-0.043	-0.023	37.074	0.259	0.259	0.000	0.000	0.000
469	A	472	PHE	0	-0.005	0.000	32.155	-0.011	-0.011	0.000	0.000	0.000
470	A	473	THR	0	-0.042	-0.038	37.223	0.070	0.070	0.000	0.000	0.000
471	A	474	GLN	0	0.035	0.023	40.647	0.190	0.190	0.000	0.000	0.000
472	A	475	GLN	0	-0.030	-0.023	44.044	0.102	0.102	0.000	0.000	0.000
473	A	476	LYS	1	0.813	0.900	47.186	6.822	6.822	0.000	0.000	0.000
474	A	477	SER	0	-0.012	-0.012	49.694	0.013	0.013	0.000	0.000	0.000
475	A	478	VAL	0	0.007	-0.002	53.022	0.035	0.035	0.000	0.000	0.000
476	A	479	LEU	0	-0.039	-0.009	55.665	0.019	0.019	0.000	0.000	0.000
477	A	480	LEU	0	-0.002	0.004	57.867	0.004	0.004	0.000	0.000	0.000
478	A	481	PRO	0	-0.011	-0.014	61.084	0.068	0.068	0.000	0.000	0.000
479	A	482	MET	0	0.025	0.013	64.698	0.009	0.009	0.000	0.000	0.000
480	A	483	GLY	0	0.002	-0.009	67.590	0.050	0.050	0.000	0.000	0.000
481	A	484	TYR	0	-0.068	-0.027	60.614	0.011	0.011	0.000	0.000	0.000
482	A	485	THR	0	-0.075	-0.047	62.142	-0.012	-0.012	0.000	0.000	0.000
483	A	486	VAL	-1	-0.937	-0.953	57.093	-5.483	-5.483	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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