FMO DATABASE

FMODB ID: Y7562

Calculation Name: 1MSV-B-Xray549

Preferred Name: S-adenosylmethionine decarboxylase 1

Target Type: SINGLE PROTEIN

Ligand Name: 2-amino-2-hydroxymethyl-propane-1,3-diol | 1,4-diaminobutane

Ligand 3-letter code: TRS | PUT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MSV

Chain ID: B

ChEMBL ID: CHEMBL4181

UniProt ID: P17707

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5381245.495604
FMO2-HF: Nuclear repulsion	5248576.384389
FMO2-HF: Total energy	-132669.111214
FMO2-MP2: Total energy	-133049.302184

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(B:4:ALA)

Summations of interaction energy for fragment #1(B:4:ALA)

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.
-67.398	-65.837	0.031	-0.738	-0.855	-0.002

Interaction energy analysis for fragmet #1(B:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.900

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	B	6	PHE	0	-0.004	-0.020	3.511	-4.435	-2.874	0.031	-0.738	-0.855	-0.002
4	B	7	PHE	0	0.039	0.030	5.993	1.324	1.324	0.000	0.000	0.000	0.000
5	B	8	GLU	-1	-0.760	-0.860	9.773	-22.540	-22.540	0.000	0.000	0.000	0.000
6	B	9	GLY	0	0.089	0.032	12.183	1.367	1.367	0.000	0.000	0.000	0.000
7	B	10	THR	0	-0.076	-0.047	14.722	1.518	1.518	0.000	0.000	0.000	0.000
8	B	11	GLU	-1	-0.804	-0.869	16.876	-15.271	-15.271	0.000	0.000	0.000	0.000
9	B	12	LYS	1	0.762	0.887	17.881	17.221	17.221	0.000	0.000	0.000	0.000
10	B	13	LEU	0	0.021	0.004	22.305	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	14	LEU	0	-0.020	-0.006	25.805	0.146	0.146	0.000	0.000	0.000	0.000
12	B	15	GLU	-1	-0.842	-0.919	29.080	-9.229	-9.229	0.000	0.000	0.000	0.000
13	B	16	VAL	0	-0.023	-0.010	32.564	0.067	0.067	0.000	0.000	0.000	0.000
14	B	17	TRP	0	-0.032	-0.028	35.855	0.250	0.250	0.000	0.000	0.000	0.000
15	B	18	PHE	0	0.053	0.007	37.060	0.087	0.087	0.000	0.000	0.000	0.000
16	B	19	SER	-1	-0.816	-0.895	41.741	-7.108	-7.108	0.000	0.000	0.000	0.000
17	B	20	ARG	1	0.803	0.891	45.404	6.616	6.616	0.000	0.000	0.000	0.000
18	B	21	GLN	0	-0.048	-0.022	46.345	0.065	0.065	0.000	0.000	0.000	0.000
19	B	22	GLN	0	-0.047	-0.004	49.311	-0.041	-0.041	0.000	0.000	0.000	0.000
20	B	23	PRO	0	0.011	-0.008	51.415	0.032	0.032	0.000	0.000	0.000	0.000
21	B	24	ASP	-1	-0.897	-0.933	52.842	-5.935	-5.935	0.000	0.000	0.000	0.000
22	B	25	ALA	0	-0.016	0.006	51.080	-0.114	-0.114	0.000	0.000	0.000	0.000
23	B	26	ASN	0	0.023	0.022	48.165	0.072	0.072	0.000	0.000	0.000	0.000
24	B	27	GLN	0	0.012	0.001	50.231	0.040	0.040	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.067	0.039	48.249	-0.075	-0.075	0.000	0.000	0.000	0.000
26	B	29	SER	0	0.000	0.000	46.170	0.150	0.150	0.000	0.000	0.000	0.000
27	B	30	GLY	0	-0.004	0.004	47.643	0.111	0.111	0.000	0.000	0.000	0.000
28	B	31	ASP	-1	-0.830	-0.920	43.893	-7.372	-7.372	0.000	0.000	0.000	0.000
29	B	32	LEU	0	0.031	0.037	38.304	0.019	0.019	0.000	0.000	0.000	0.000
30	B	33	ARG	1	0.752	0.844	40.243	7.364	7.364	0.000	0.000	0.000	0.000
31	B	34	THR	0	-0.063	-0.019	41.744	0.100	0.100	0.000	0.000	0.000	0.000
32	B	35	ILE	0	-0.015	0.010	37.874	0.092	0.092	0.000	0.000	0.000	0.000
33	B	36	PRO	0	0.004	0.008	39.785	-0.138	-0.138	0.000	0.000	0.000	0.000
34	B	37	ARG	1	0.856	0.911	32.471	9.546	9.546	0.000	0.000	0.000	0.000
35	B	38	SER	0	0.058	0.017	35.587	-0.206	-0.206	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.827	-0.890	35.435	-8.632	-8.632	0.000	0.000	0.000	0.000
37	B	40	TRP	0	-0.001	-0.003	33.126	-0.385	-0.385	0.000	0.000	0.000	0.000
38	B	41	ASP	-1	-0.836	-0.911	31.260	-10.264	-10.264	0.000	0.000	0.000	0.000
39	B	42	ILE	0	-0.034	-0.015	30.470	-0.413	-0.413	0.000	0.000	0.000	0.000
40	B	43	LEU	0	-0.007	0.008	29.830	-0.342	-0.342	0.000	0.000	0.000	0.000
41	B	44	LEU	0	0.002	-0.014	27.105	-0.384	-0.384	0.000	0.000	0.000	0.000
42	B	45	LYS	1	0.977	1.001	26.096	10.491	10.491	0.000	0.000	0.000	0.000
43	B	46	ASP	-1	-0.925	-0.956	25.850	-11.315	-11.315	0.000	0.000	0.000	0.000
44	B	47	VAL	0	-0.114	-0.056	23.744	-0.299	-0.299	0.000	0.000	0.000	0.000
45	B	48	GLN	0	-0.058	-0.037	18.926	-0.990	-0.990	0.000	0.000	0.000	0.000
46	B	49	CYS	0	-0.031	0.004	21.990	-0.572	-0.572	0.000	0.000	0.000	0.000
47	B	50	SER	0	-0.006	-0.019	23.988	0.480	0.480	0.000	0.000	0.000	0.000
48	B	51	ILE	0	-0.020	-0.011	26.184	-0.242	-0.242	0.000	0.000	0.000	0.000
49	B	52	ILE	0	-0.040	-0.007	23.810	0.124	0.124	0.000	0.000	0.000	0.000
50	B	53	SER	0	-0.039	-0.040	28.503	0.220	0.220	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.027	-0.021	31.471	-0.111	-0.111	0.000	0.000	0.000	0.000
52	B	55	THR	0	-0.001	0.000	34.194	0.361	0.361	0.000	0.000	0.000	0.000
53	B	56	LYS	1	0.828	0.894	36.217	8.136	8.136	0.000	0.000	0.000	0.000
54	B	57	THR	0	-0.012	-0.014	39.338	0.138	0.138	0.000	0.000	0.000	0.000
55	B	58	ASP	-1	-0.863	-0.933	41.844	-7.009	-7.009	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.848	0.949	42.491	7.167	7.167	0.000	0.000	0.000	0.000
57	B	60	GLN	0	-0.008	-0.007	37.505	-0.138	-0.138	0.000	0.000	0.000	0.000
58	B	61	GLU	-1	-0.801	-0.870	37.294	-8.236	-8.236	0.000	0.000	0.000	0.000
59	B	62	ALA	0	0.019	0.002	32.624	-0.150	-0.150	0.000	0.000	0.000	0.000
60	B	63	TYR	0	-0.042	-0.048	31.017	0.083	0.083	0.000	0.000	0.000	0.000
61	B	64	VAL	0	0.017	0.016	26.216	-0.304	-0.304	0.000	0.000	0.000	0.000
62	B	65	LEU	0	0.002	-0.007	24.829	0.234	0.234	0.000	0.000	0.000	0.000
63	B	66	SER	0	0.021	-0.002	19.671	-0.082	-0.082	0.000	0.000	0.000	0.000
64	B	67	GLU	-1	-0.958	-0.966	16.238	-19.904	-19.904	0.000	0.000	0.000	0.000
65	B	68	ALA	0	-0.012	0.007	20.397	-0.272	-0.272	0.000	0.000	0.000	0.000
66	B	69	SER	0	-0.030	-0.044	23.022	0.158	0.158	0.000	0.000	0.000	0.000
67	B	70	MET	0	-0.033	0.006	26.738	-0.129	-0.129	0.000	0.000	0.000	0.000
68	B	71	PHE	0	0.004	-0.006	29.487	0.230	0.230	0.000	0.000	0.000	0.000
69	B	72	VAL	0	0.015	0.019	33.357	0.033	0.033	0.000	0.000	0.000	0.000
70	B	73	SER	0	-0.011	-0.015	36.741	0.240	0.240	0.000	0.000	0.000	0.000
71	B	74	LYS	1	0.940	0.972	39.883	6.698	6.698	0.000	0.000	0.000	0.000
72	B	75	ARG	1	0.836	0.887	42.009	7.394	7.394	0.000	0.000	0.000	0.000
73	B	76	ARG	1	0.900	0.995	35.353	8.778	8.778	0.000	0.000	0.000	0.000
74	B	77	PHE	0	0.052	0.013	31.180	0.021	0.021	0.000	0.000	0.000	0.000
75	B	78	ILE	0	0.015	0.005	29.504	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.012	-0.005	26.447	0.025	0.025	0.000	0.000	0.000	0.000
77	B	80	LYS	1	0.807	0.896	23.177	12.536	12.536	0.000	0.000	0.000	0.000
78	B	81	THR	0	0.022	-0.007	21.406	0.043	0.043	0.000	0.000	0.000	0.000
79	B	82	CYS	0	0.007	0.028	16.641	-0.217	-0.217	0.000	0.000	0.000	0.000
80	B	83	GLY	0	0.053	0.034	14.195	0.251	0.251	0.000	0.000	0.000	0.000
81	B	84	THR	0	-0.030	-0.034	12.866	0.673	0.673	0.000	0.000	0.000	0.000
82	B	85	THR	0	0.009	0.013	15.649	0.800	0.800	0.000	0.000	0.000	0.000
83	B	86	LEU	0	-0.026	-0.010	18.972	0.307	0.307	0.000	0.000	0.000	0.000
84	B	87	LEU	0	0.021	0.015	21.767	0.688	0.688	0.000	0.000	0.000	0.000
85	B	88	LEU	0	0.037	0.014	24.496	0.518	0.518	0.000	0.000	0.000	0.000
86	B	89	LYS	1	0.885	0.952	23.036	13.931	13.931	0.000	0.000	0.000	0.000
87	B	90	ALA	0	0.040	0.022	27.463	0.369	0.369	0.000	0.000	0.000	0.000
88	B	91	LEU	0	-0.010	0.009	29.278	0.348	0.348	0.000	0.000	0.000	0.000
89	B	92	VAL	0	0.047	0.016	31.580	0.332	0.332	0.000	0.000	0.000	0.000
90	B	93	PRO	0	0.005	-0.005	31.476	0.328	0.328	0.000	0.000	0.000	0.000
91	B	94	LEU	0	0.007	0.013	32.702	0.274	0.274	0.000	0.000	0.000	0.000
92	B	95	LEU	0	-0.017	-0.015	34.874	0.289	0.289	0.000	0.000	0.000	0.000
93	B	96	LYS	1	0.831	0.917	37.342	8.139	8.139	0.000	0.000	0.000	0.000
94	B	97	LEU	0	0.012	0.010	35.639	0.262	0.262	0.000	0.000	0.000	0.000
95	B	98	ALA	0	0.022	0.009	39.066	0.222	0.222	0.000	0.000	0.000	0.000
96	B	99	ARG	1	0.875	0.929	40.835	7.257	7.257	0.000	0.000	0.000	0.000
97	B	100	ASP	-1	-0.874	-0.931	42.400	-7.428	-7.428	0.000	0.000	0.000	0.000
98	B	101	TYR	0	-0.068	-0.063	40.932	0.270	0.270	0.000	0.000	0.000	0.000
99	B	102	SER	0	-0.042	-0.043	43.214	0.113	0.113	0.000	0.000	0.000	0.000
100	B	103	GLY	0	-0.022	-0.002	45.172	0.152	0.152	0.000	0.000	0.000	0.000
101	B	104	PHE	0	-0.073	-0.044	42.772	0.136	0.136	0.000	0.000	0.000	0.000
102	B	105	ASP	-1	-0.811	-0.933	43.986	-6.867	-6.867	0.000	0.000	0.000	0.000
103	B	106	SER	0	-0.071	-0.044	43.939	-0.041	-0.041	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.019	-0.014	37.742	-0.171	-0.171	0.000	0.000	0.000	0.000
105	B	108	GLN	0	0.066	0.068	41.797	0.068	0.068	0.000	0.000	0.000	0.000
106	B	109	SER	0	0.014	0.002	38.768	0.070	0.070	0.000	0.000	0.000	0.000
107	B	110	PHE	0	0.025	0.009	31.800	-0.122	-0.122	0.000	0.000	0.000	0.000
108	B	111	PHE	0	0.018	0.017	32.035	0.051	0.051	0.000	0.000	0.000	0.000
109	B	112	TYR	0	0.006	-0.016	23.389	-0.256	-0.256	0.000	0.000	0.000	0.000
110	B	113	SER	0	0.001	-0.009	26.702	0.146	0.146	0.000	0.000	0.000	0.000
111	B	114	ARG	1	0.863	0.918	20.020	14.473	14.473	0.000	0.000	0.000	0.000
112	B	115	LYS	1	0.887	0.943	17.313	16.766	16.766	0.000	0.000	0.000	0.000
113	B	116	ASN	0	0.024	0.008	16.857	0.297	0.297	0.000	0.000	0.000	0.000
114	B	117	PHE	0	-0.020	-0.011	14.338	-0.205	-0.205	0.000	0.000	0.000	0.000
115	B	118	MET	0	-0.014	-0.012	10.614	-0.550	-0.550	0.000	0.000	0.000	0.000
116	B	119	LYS	1	0.853	0.935	5.283	37.230	37.230	0.000	0.000	0.000	0.000
117	B	120	PRO	0	0.046	0.017	11.232	-0.119	-0.119	0.000	0.000	0.000	0.000
118	B	121	SER	0	-0.019	-0.009	11.405	0.135	0.135	0.000	0.000	0.000	0.000
119	B	122	HIS	0	-0.041	-0.024	7.119	-4.849	-4.849	0.000	0.000	0.000	0.000
120	B	123	GLN	0	0.026	0.039	11.653	1.048	1.048	0.000	0.000	0.000	0.000
121	B	124	GLY	0	0.025	0.017	15.323	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	125	TYR	0	-0.013	0.016	17.896	0.347	0.347	0.000	0.000	0.000	0.000
123	B	126	PRO	0	-0.052	-0.030	21.541	-0.068	-0.068	0.000	0.000	0.000	0.000
124	B	127	HIS	0	0.029	-0.038	19.538	0.419	0.419	0.000	0.000	0.000	0.000
125	B	128	ARG	1	0.836	0.896	17.545	14.516	14.516	0.000	0.000	0.000	0.000
126	B	129	ASN	0	-0.024	-0.019	18.473	0.008	0.008	0.000	0.000	0.000	0.000
127	B	130	PHE	0	0.054	0.018	21.086	0.244	0.244	0.000	0.000	0.000	0.000
128	B	131	GLN	0	-0.008	0.013	24.306	0.629	0.629	0.000	0.000	0.000	0.000
129	B	132	GLU	-1	-0.720	-0.845	21.826	-14.184	-14.184	0.000	0.000	0.000	0.000
130	B	133	GLU	-1	-0.746	-0.823	22.849	-13.813	-13.813	0.000	0.000	0.000	0.000
131	B	134	ILE	0	-0.006	0.005	26.144	0.406	0.406	0.000	0.000	0.000	0.000
132	B	135	GLU	-1	-0.938	-0.972	28.339	-10.609	-10.609	0.000	0.000	0.000	0.000
133	B	136	PHE	0	-0.052	-0.032	27.642	0.245	0.245	0.000	0.000	0.000	0.000
134	B	137	LEU	0	-0.014	-0.011	29.094	0.253	0.253	0.000	0.000	0.000	0.000
135	B	138	ASN	0	0.047	0.032	31.777	0.356	0.356	0.000	0.000	0.000	0.000
136	B	139	ALA	0	-0.049	-0.007	32.994	0.294	0.294	0.000	0.000	0.000	0.000
137	B	140	ILE	0	-0.087	-0.031	31.843	0.138	0.138	0.000	0.000	0.000	0.000
138	B	141	PHE	0	-0.010	-0.015	33.998	0.254	0.254	0.000	0.000	0.000	0.000
139	B	142	PRO	0	0.001	0.006	37.575	-0.110	-0.110	0.000	0.000	0.000	0.000
140	B	143	ASN	0	-0.048	-0.038	39.972	-0.042	-0.042	0.000	0.000	0.000	0.000
141	B	144	GLY	0	0.042	0.026	35.993	-0.040	-0.040	0.000	0.000	0.000	0.000
142	B	145	ALA	0	-0.011	0.003	36.027	0.077	0.077	0.000	0.000	0.000	0.000
143	B	146	ALA	0	-0.018	-0.015	30.765	-0.224	-0.224	0.000	0.000	0.000	0.000
144	B	147	TYR	0	0.007	0.000	30.859	0.181	0.181	0.000	0.000	0.000	0.000
145	B	148	CYS	0	-0.068	-0.034	25.472	-0.493	-0.493	0.000	0.000	0.000	0.000
146	B	149	MET	0	0.002	0.017	27.439	0.422	0.422	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.035	-0.001	26.564	-0.477	-0.477	0.000	0.000	0.000	0.000
148	B	151	ARG	1	0.823	0.877	24.343	11.570	11.570	0.000	0.000	0.000	0.000
149	B	152	MET	0	0.054	0.003	23.513	-0.404	-0.404	0.000	0.000	0.000	0.000
150	B	153	ASN	0	-0.042	-0.012	21.768	-0.164	-0.164	0.000	0.000	0.000	0.000
151	B	154	SER	0	-0.015	-0.016	19.619	-0.588	-0.588	0.000	0.000	0.000	0.000
152	B	155	ASP	-1	-0.811	-0.875	18.548	-16.234	-16.234	0.000	0.000	0.000	0.000
153	B	156	CYS	0	-0.079	-0.022	20.745	0.717	0.717	0.000	0.000	0.000	0.000
154	B	157	TRP	0	0.016	-0.001	22.032	-0.529	-0.529	0.000	0.000	0.000	0.000
155	B	158	TYR	0	-0.034	-0.019	21.051	0.084	0.084	0.000	0.000	0.000	0.000
156	B	159	LEU	0	0.008	0.008	26.022	-0.120	-0.120	0.000	0.000	0.000	0.000
157	B	160	TYR	0	-0.001	-0.026	29.189	0.156	0.156	0.000	0.000	0.000	0.000
158	B	161	THR	0	-0.012	-0.029	31.179	0.006	0.006	0.000	0.000	0.000	0.000
159	B	162	LEU	0	-0.047	-0.016	34.651	-0.050	-0.050	0.000	0.000	0.000	0.000
160	B	163	ASP	-1	-0.878	-0.910	38.084	-7.468	-7.468	0.000	0.000	0.000	0.000
161	B	164	PHE	0	0.011	-0.005	40.424	0.119	0.119	0.000	0.000	0.000	0.000
162	B	165	PRO	0	-0.012	0.003	44.146	0.049	0.049	0.000	0.000	0.000	0.000
163	B	166	GLU	-1	-0.933	-0.967	47.540	-6.000	-6.000	0.000	0.000	0.000	0.000
164	B	167	SER	0	-0.005	-0.005	47.786	-0.051	-0.051	0.000	0.000	0.000	0.000
165	B	168	ARG	1	0.951	0.974	49.370	6.107	6.107	0.000	0.000	0.000	0.000
166	B	169	VAL	0	-0.040	-0.022	47.665	0.114	0.114	0.000	0.000	0.000	0.000
167	B	170	ILE	0	0.017	0.014	49.625	-0.053	-0.053	0.000	0.000	0.000	0.000
168	B	171	SER	0	0.034	0.020	44.668	0.003	0.003	0.000	0.000	0.000	0.000
169	B	172	GLN	0	-0.009	-0.008	45.752	0.097	0.097	0.000	0.000	0.000	0.000
170	B	173	PRO	0	-0.040	-0.015	44.705	-0.127	-0.127	0.000	0.000	0.000	0.000
171	B	174	ASP	-1	-0.841	-0.900	38.827	-8.330	-8.330	0.000	0.000	0.000	0.000
172	B	175	GLN	0	0.006	0.008	38.159	0.324	0.324	0.000	0.000	0.000	0.000
173	B	176	THR	0	0.041	0.026	31.784	0.085	0.085	0.000	0.000	0.000	0.000
174	B	177	LEU	0	-0.047	-0.008	30.861	0.008	0.008	0.000	0.000	0.000	0.000
175	B	178	GLU	-1	-0.761	-0.890	25.233	-12.364	-12.364	0.000	0.000	0.000	0.000
176	B	179	ILE	0	-0.039	-0.025	25.210	0.203	0.203	0.000	0.000	0.000	0.000
177	B	180	LEU	0	-0.014	0.003	21.082	-0.309	-0.309	0.000	0.000	0.000	0.000
178	B	181	MET	0	-0.028	-0.012	20.652	0.310	0.310	0.000	0.000	0.000	0.000
179	B	182	SER	0	-0.015	-0.026	15.723	-0.946	-0.946	0.000	0.000	0.000	0.000
180	B	183	GLU	-1	-0.885	-0.951	14.919	-16.156	-16.156	0.000	0.000	0.000	0.000
181	B	184	LEU	0	-0.035	-0.009	15.938	0.954	0.954	0.000	0.000	0.000	0.000
182	B	185	ASP	-1	-0.845	-0.919	16.679	-14.175	-14.175	0.000	0.000	0.000	0.000
183	B	186	PRO	0	0.037	-0.004	15.380	0.008	0.008	0.000	0.000	0.000	0.000
184	B	187	ALA	0	-0.010	0.007	17.178	-0.146	-0.146	0.000	0.000	0.000	0.000
185	B	188	VAL	0	-0.030	-0.006	20.553	0.371	0.371	0.000	0.000	0.000	0.000
186	B	189	MET	0	-0.004	0.004	15.692	-0.020	-0.020	0.000	0.000	0.000	0.000
187	B	190	ASP	-1	-0.839	-0.909	17.792	-14.863	-14.863	0.000	0.000	0.000	0.000
188	B	191	GLN	0	-0.059	-0.032	18.655	0.775	0.775	0.000	0.000	0.000	0.000
189	B	192	PHE	0	0.000	-0.015	18.247	0.484	0.484	0.000	0.000	0.000	0.000
190	B	193	TYR	0	0.045	0.015	11.606	-0.906	-0.906	0.000	0.000	0.000	0.000
191	B	194	MET	0	-0.062	-0.028	18.151	0.771	0.771	0.000	0.000	0.000	0.000
192	B	195	LYS	1	0.851	0.907	20.508	13.630	13.630	0.000	0.000	0.000	0.000
193	B	196	ASP	-1	-0.892	-0.944	23.299	-11.992	-11.992	0.000	0.000	0.000	0.000
194	B	197	GLY	0	-0.055	-0.031	26.423	0.231	0.231	0.000	0.000	0.000	0.000
195	B	198	VAL	0	-0.024	0.006	25.871	0.370	0.370	0.000	0.000	0.000	0.000
196	B	199	THR	0	-0.027	-0.042	26.516	-0.361	-0.361	0.000	0.000	0.000	0.000
197	B	200	ALA	0	0.079	0.028	26.040	-0.079	-0.079	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.941	0.985	27.045	8.852	8.852	0.000	0.000	0.000	0.000
199	B	202	ASP	-1	-0.799	-0.849	29.112	-9.588	-9.588	0.000	0.000	0.000	0.000
200	B	203	VAL	0	0.130	0.066	23.441	0.198	0.198	0.000	0.000	0.000	0.000
201	B	204	THR	0	-0.023	-0.005	26.778	-0.072	-0.072	0.000	0.000	0.000	0.000
202	B	205	ARG	1	0.756	0.873	28.556	9.681	9.681	0.000	0.000	0.000	0.000
203	B	206	GLU	-1	-0.931	-0.980	28.619	-10.061	-10.061	0.000	0.000	0.000	0.000
204	B	207	SER	0	0.001	-0.007	25.555	0.063	0.063	0.000	0.000	0.000	0.000
205	B	208	GLY	0	0.000	-0.001	27.462	-0.036	-0.036	0.000	0.000	0.000	0.000
206	B	209	ILE	0	-0.007	-0.003	24.566	0.253	0.253	0.000	0.000	0.000	0.000
207	B	210	ARG	1	0.797	0.847	29.207	8.858	8.858	0.000	0.000	0.000	0.000
208	B	211	ASP	-1	-0.842	-0.884	32.491	-8.451	-8.451	0.000	0.000	0.000	0.000
209	B	212	LEU	0	-0.014	0.009	28.430	0.205	0.205	0.000	0.000	0.000	0.000
210	B	213	ILE	0	-0.012	-0.011	33.117	0.201	0.201	0.000	0.000	0.000	0.000
211	B	214	PRO	0	0.006	0.015	35.688	0.040	0.040	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.014	-0.013	38.365	0.115	0.115	0.000	0.000	0.000	0.000
213	B	216	SER	0	-0.044	-0.016	35.949	0.106	0.106	0.000	0.000	0.000	0.000
214	B	217	VAL	0	-0.023	-0.005	36.752	0.003	0.003	0.000	0.000	0.000	0.000
215	B	218	ILE	0	-0.027	-0.026	31.048	-0.138	-0.138	0.000	0.000	0.000	0.000
216	B	219	ASP	-1	-0.837	-0.867	31.094	-10.021	-10.021	0.000	0.000	0.000	0.000
217	B	220	ALA	0	0.008	-0.010	27.430	-0.277	-0.277	0.000	0.000	0.000	0.000
218	B	221	THR	0	-0.040	-0.013	23.572	0.220	0.220	0.000	0.000	0.000	0.000
219	B	222	MET	0	-0.004	0.010	20.908	-0.177	-0.177	0.000	0.000	0.000	0.000
220	B	223	PHE	0	0.003	-0.001	18.029	0.462	0.462	0.000	0.000	0.000	0.000
221	B	224	ASN	0	0.032	0.022	17.842	-0.281	-0.281	0.000	0.000	0.000	0.000
222	B	225	PRO	0	-0.001	-0.004	13.222	-0.729	-0.729	0.000	0.000	0.000	0.000
223	B	226	CYS	0	-0.016	-0.017	13.207	0.481	0.481	0.000	0.000	0.000	0.000
224	B	227	GLY	0	0.059	0.056	15.804	-0.731	-0.731	0.000	0.000	0.000	0.000
225	B	228	TYR	0	0.004	-0.035	16.971	0.908	0.908	0.000	0.000	0.000	0.000
226	B	229	SER	0	-0.051	-0.025	20.520	-0.498	-0.498	0.000	0.000	0.000	0.000
227	B	230	MET	0	-0.040	0.016	23.135	0.321	0.321	0.000	0.000	0.000	0.000
228	B	231	ASN	0	0.055	0.053	26.892	-0.417	-0.417	0.000	0.000	0.000	0.000
229	B	232	GLY	0	0.048	0.019	29.970	0.139	0.139	0.000	0.000	0.000	0.000
230	B	233	MET	0	-0.053	-0.021	33.067	0.036	0.036	0.000	0.000	0.000	0.000
231	B	234	LYS	1	0.897	0.948	36.639	7.857	7.857	0.000	0.000	0.000	0.000
232	B	235	SER	0	0.027	0.007	40.105	-0.043	-0.043	0.000	0.000	0.000	0.000
233	B	236	ASP	-1	-0.808	-0.878	41.797	-7.533	-7.533	0.000	0.000	0.000	0.000
234	B	237	GLY	0	-0.003	-0.021	41.270	0.124	0.124	0.000	0.000	0.000	0.000
235	B	238	THR	0	-0.063	-0.037	36.481	-0.169	-0.169	0.000	0.000	0.000	0.000
236	B	239	TYR	0	-0.074	-0.059	30.966	0.249	0.249	0.000	0.000	0.000	0.000
237	B	240	TRP	0	-0.008	-0.018	30.059	-0.057	-0.057	0.000	0.000	0.000	0.000
238	B	241	THR	0	-0.019	-0.015	26.762	-0.144	-0.144	0.000	0.000	0.000	0.000
239	B	242	ILE	0	0.016	0.011	23.293	0.020	0.020	0.000	0.000	0.000	0.000
240	B	243	HIS	1	0.846	0.933	20.060	13.776	13.776	0.000	0.000	0.000	0.000
241	B	244	ILE	0	-0.002	0.005	17.347	0.051	0.051	0.000	0.000	0.000	0.000
242	B	245	THR	0	0.054	0.022	11.874	0.131	0.131	0.000	0.000	0.000	0.000
243	B	246	PRO	0	0.003	-0.007	13.996	-0.146	-0.146	0.000	0.000	0.000	0.000
244	B	247	GLU	-1	-0.813	-0.910	8.576	-26.597	-26.597	0.000	0.000	0.000	0.000
245	B	248	PRO	0	0.004	-0.002	9.622	0.068	0.068	0.000	0.000	0.000	0.000
246	B	249	GLU	-1	-0.942	-0.987	5.118	-31.606	-31.606	0.000	0.000	0.000	0.000
247	B	250	PHE	0	-0.057	-0.046	5.601	-2.269	-2.269	0.000	0.000	0.000	0.000
248	B	251	SER	0	-0.013	0.036	9.680	1.810	1.810	0.000	0.000	0.000	0.000
249	B	252	TYR	0	-0.025	-0.052	12.892	0.776	0.776	0.000	0.000	0.000	0.000
250	B	253	VAL	0	0.009	0.005	15.804	0.055	0.055	0.000	0.000	0.000	0.000
251	B	254	SER	0	-0.073	-0.056	19.387	0.468	0.468	0.000	0.000	0.000	0.000
252	B	255	PHE	0	0.033	-0.005	22.286	0.243	0.243	0.000	0.000	0.000	0.000
253	B	256	GLU	-1	-0.776	-0.860	26.002	-11.153	-11.153	0.000	0.000	0.000	0.000
254	B	257	THR	0	-0.008	-0.030	28.704	0.238	0.238	0.000	0.000	0.000	0.000
255	B	258	ASN	0	0.079	0.061	32.523	-0.088	-0.088	0.000	0.000	0.000	0.000
256	B	259	LEU	0	0.008	0.017	35.800	0.326	0.326	0.000	0.000	0.000	0.000
257	B	260	SER	0	-0.014	0.010	37.755	0.010	0.010	0.000	0.000	0.000	0.000
258	B	261	GLN	0	-0.042	-0.025	37.882	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	262	THR	0	0.009	0.008	41.030	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	263	SER	0	0.036	0.007	39.640	-0.093	-0.093	0.000	0.000	0.000	0.000
261	B	264	TYR	0	0.049	-0.015	34.764	0.046	0.046	0.000	0.000	0.000	0.000
262	B	265	ASP	-1	-0.808	-0.901	35.022	-8.534	-8.534	0.000	0.000	0.000	0.000
263	B	266	ASP	-1	-0.881	-0.931	35.326	-8.390	-8.390	0.000	0.000	0.000	0.000
264	B	267	LEU	0	0.031	0.021	32.609	-0.154	-0.154	0.000	0.000	0.000	0.000
265	B	268	ILE	0	0.024	-0.001	29.629	-0.284	-0.284	0.000	0.000	0.000	0.000
266	B	269	ARG	1	0.841	0.928	30.060	8.288	8.288	0.000	0.000	0.000	0.000
267	B	270	LYS	1	0.893	0.935	30.737	8.153	8.153	0.000	0.000	0.000	0.000
268	B	271	VAL	0	0.013	0.006	26.413	-0.223	-0.223	0.000	0.000	0.000	0.000
269	B	272	VAL	0	0.001	0.001	26.075	-0.460	-0.460	0.000	0.000	0.000	0.000
270	B	273	GLU	-1	-0.966	-0.990	26.346	-9.581	-9.581	0.000	0.000	0.000	0.000
271	B	274	VAL	0	-0.035	0.000	25.664	-0.128	-0.128	0.000	0.000	0.000	0.000
272	B	275	PHE	0	0.017	-0.012	22.087	-0.284	-0.284	0.000	0.000	0.000	0.000
273	B	276	LYS	1	0.845	0.931	21.709	10.644	10.644	0.000	0.000	0.000	0.000
274	B	277	PRO	0	0.015	0.011	20.237	-0.520	-0.520	0.000	0.000	0.000	0.000
275	B	278	GLY	0	0.034	0.023	19.418	0.644	0.644	0.000	0.000	0.000	0.000
276	B	279	LYS	1	0.797	0.885	16.343	17.589	17.589	0.000	0.000	0.000	0.000
277	B	280	PHE	0	-0.005	-0.009	20.798	-0.380	-0.380	0.000	0.000	0.000	0.000
278	B	281	VAL	0	-0.013	0.000	22.438	0.353	0.353	0.000	0.000	0.000	0.000
279	B	282	THR	0	-0.045	-0.043	24.752	-0.097	-0.097	0.000	0.000	0.000	0.000
280	B	283	THR	0	-0.017	-0.006	26.825	0.207	0.207	0.000	0.000	0.000	0.000
281	B	284	LEU	0	-0.001	0.002	29.646	0.046	0.046	0.000	0.000	0.000	0.000
282	B	285	PHE	0	0.059	0.033	31.193	0.157	0.157	0.000	0.000	0.000	0.000
283	B	286	VAL	0	-0.024	-0.032	35.762	0.060	0.060	0.000	0.000	0.000	0.000
284	B	287	ASN	0	0.070	0.044	39.498	0.134	0.134	0.000	0.000	0.000	0.000
285	B	288	GLN	0	-0.016	-0.019	42.355	0.059	0.059	0.000	0.000	0.000	0.000
286	B	289	SER	0	-0.061	-0.030	45.793	0.086	0.086	0.000	0.000	0.000	0.000
287	B	290	SER	0	-0.018	-0.016	41.938	0.068	0.068	0.000	0.000	0.000	0.000
288	B	291	LYS	1	0.908	0.937	44.135	6.684	6.684	0.000	0.000	0.000	0.000
289	B	292	CYS	0	-0.028	0.023	40.416	0.043	0.043	0.000	0.000	0.000	0.000
290	B	293	ARG	1	0.963	0.979	42.774	6.574	6.574	0.000	0.000	0.000	0.000
291	B	294	THR	0	-0.048	-0.031	40.909	0.052	0.052	0.000	0.000	0.000	0.000
292	B	295	VAL	0	0.030	0.009	37.353	-0.171	-0.171	0.000	0.000	0.000	0.000
293	B	296	LEU	0	0.013	0.003	38.982	-0.132	-0.132	0.000	0.000	0.000	0.000
294	B	297	ALA	0	-0.022	-0.007	41.451	0.107	0.107	0.000	0.000	0.000	0.000
295	B	298	SER	0	-0.047	-0.021	41.426	-0.112	-0.112	0.000	0.000	0.000	0.000
296	B	299	PRO	0	0.030	0.010	36.391	-0.114	-0.114	0.000	0.000	0.000	0.000
297	B	300	GLN	0	0.091	0.070	32.004	-0.146	-0.146	0.000	0.000	0.000	0.000
298	B	301	LYS	1	0.807	0.892	34.579	7.816	7.816	0.000	0.000	0.000	0.000
299	B	302	ILE	0	0.053	0.034	30.091	0.112	0.112	0.000	0.000	0.000	0.000
300	B	303	GLU	-1	-0.813	-0.900	32.330	-8.756	-8.756	0.000	0.000	0.000	0.000
301	B	304	GLY	0	-0.006	-0.004	30.579	-0.227	-0.227	0.000	0.000	0.000	0.000
302	B	305	PHE	0	0.013	0.013	24.343	-0.288	-0.288	0.000	0.000	0.000	0.000
303	B	306	LYS	1	0.909	0.947	28.361	10.671	10.671	0.000	0.000	0.000	0.000
304	B	307	ARG	1	0.927	0.976	28.246	8.645	8.645	0.000	0.000	0.000	0.000
305	B	308	LEU	0	-0.076	-0.042	24.399	0.253	0.253	0.000	0.000	0.000	0.000
306	B	309	ASP	-1	-0.822	-0.888	27.094	-10.914	-10.914	0.000	0.000	0.000	0.000
307	B	310	CYS	0	-0.060	-0.039	29.858	-0.041	-0.041	0.000	0.000	0.000	0.000
308	B	311	GLN	0	0.017	0.026	30.142	0.124	0.124	0.000	0.000	0.000	0.000
309	B	312	SER	0	0.020	0.015	33.343	-0.177	-0.177	0.000	0.000	0.000	0.000
310	B	313	ALA	0	-0.005	0.000	35.280	-0.043	-0.043	0.000	0.000	0.000	0.000
311	B	314	MET	0	-0.034	-0.023	37.180	0.148	0.148	0.000	0.000	0.000	0.000
312	B	315	PHE	0	0.007	0.007	34.072	-0.105	-0.105	0.000	0.000	0.000	0.000
313	B	316	ASN	0	-0.006	-0.005	39.974	0.008	0.008	0.000	0.000	0.000	0.000
314	B	317	ASP	-1	-0.862	-0.933	41.696	-7.503	-7.503	0.000	0.000	0.000	0.000
315	B	318	TYR	0	-0.076	-0.073	38.445	0.057	0.057	0.000	0.000	0.000	0.000
316	B	319	ASN	0	-0.023	-0.008	39.891	-0.021	-0.021	0.000	0.000	0.000	0.000
317	B	320	PHE	0	0.026	0.001	30.105	-0.115	-0.115	0.000	0.000	0.000	0.000
318	B	321	VAL	0	-0.031	-0.021	33.631	0.178	0.178	0.000	0.000	0.000	0.000
319	B	322	PHE	0	0.052	0.044	25.159	-0.198	-0.198	0.000	0.000	0.000	0.000
320	B	323	THR	0	-0.037	-0.029	29.267	0.444	0.444	0.000	0.000	0.000	0.000
321	B	324	SER	0	0.014	0.019	24.594	-0.467	-0.467	0.000	0.000	0.000	0.000
322	B	325	PHE	0	0.023	-0.005	25.367	0.646	0.646	0.000	0.000	0.000	0.000
323	B	326	ALA	0	0.045	0.026	23.394	-0.583	-0.583	0.000	0.000	0.000	0.000
324	B	327	LYS	1	0.937	0.973	23.579	12.117	12.117	0.000	0.000	0.000	0.000
325	B	328	LYS	0	-0.033	0.004	25.395	-1.480	-1.480	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ALA)